FMO DATABASE

FMODB ID: K9Y83

Calculation Name: 4MI2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MI2

Chain ID: A

ChEMBL ID:

UniProt ID: B1MJ43

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2879916.197786
FMO2-HF: Nuclear repulsion	2786811.442612
FMO2-HF: Total energy	-93104.755173
FMO2-MP2: Total energy	-93377.925465

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.
-20.126	-16.116	14.016	-8.641	-9.384	-0.078

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 : 0.010 / q_NPA : 0.004

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	ALA	0	0.004	0.027	3.892	-0.308	1.379	-0.011	-0.899	-0.777	0.002
4	A	11	TYR	0	0.050	0.000	5.153	0.460	0.493	-0.001	-0.003	-0.028	0.000
5	A	12	SER	0	-0.052	-0.017	8.686	0.217	0.217	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.046	0.018	12.034	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.003	0.016	15.829	0.051	0.051	0.000	0.000	0.000	0.000
8	A	15	HIS	0	0.036	0.000	18.434	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.053	-0.021	21.808	0.023	0.023	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.053	0.034	21.132	0.015	0.015	0.000	0.000	0.000	0.000
11	A	18	VAL	0	-0.037	-0.018	17.255	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.032	0.021	15.014	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.019	-0.017	12.779	0.047	0.047	0.000	0.000	0.000	0.000
14	A	21	ILE	0	0.002	-0.001	9.288	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.017	-0.014	7.228	0.328	0.328	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.012	-0.003	5.753	-1.060	-1.060	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.902	-0.967	3.390	-0.548	0.355	0.018	-0.353	-0.567	0.001
18	A	25	ARG	1	0.819	0.886	2.717	-2.472	-0.364	0.694	-1.226	-1.576	-0.011
19	A	26	PRO	0	0.000	0.006	4.768	-0.062	-0.012	-0.001	-0.007	-0.043	0.000
20	A	27	GLU	-1	-0.913	-0.967	8.283	0.408	0.408	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.026	-0.001	7.705	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.049	-0.031	9.722	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.011	-0.013	6.745	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.019	0.017	7.749	-0.139	-0.139	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.026	-0.007	6.567	0.133	0.133	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.774	-0.880	4.885	1.247	1.364	-0.001	-0.002	-0.114	0.000
27	A	34	ARG	1	0.916	0.911	6.994	-0.392	-0.392	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.019	0.021	2.834	-0.832	-0.372	0.214	-0.155	-0.518	0.000
29	A	36	MET	0	-0.020	0.003	2.941	-2.011	-1.430	1.293	-0.532	-1.343	0.000
30	A	37	LYS	1	0.774	0.878	4.141	-0.588	-0.587	0.003	-0.005	0.002	0.000
31	A	38	THR	0	-0.020	-0.016	6.452	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.820	-0.907	1.870	-15.570	-17.500	11.808	-5.459	-4.420	-0.070
33	A	40	LEU	0	-0.002	0.000	5.687	0.179	0.179	0.000	0.000	0.000	0.000
34	A	41	LEU	0	0.008	0.008	7.714	0.215	0.215	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.018	-0.012	8.592	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.002	0.008	8.361	0.180	0.180	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.029	-0.017	10.344	0.181	0.181	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.000	-0.009	13.350	0.117	0.117	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.044	-0.010	13.003	0.089	0.089	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.007	-0.003	14.425	0.088	0.088	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.008	0.006	16.210	0.063	0.063	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.066	-0.033	18.413	0.054	0.054	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.850	-0.927	18.177	-0.352	-0.352	0.000	0.000	0.000	0.000
44	A	51	PRO	0	-0.046	-0.037	20.083	0.005	0.005	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.054	-0.017	21.077	0.022	0.022	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.046	-0.011	17.905	0.002	0.002	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.828	0.890	20.896	0.243	0.243	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.040	-0.021	21.375	0.027	0.027	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.018	0.013	15.639	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.025	-0.005	14.803	0.056	0.056	0.000	0.000	0.000	0.000
51	A	58	MET	0	-0.003	0.009	11.903	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.026	-0.019	11.677	0.152	0.152	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.015	0.013	9.092	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.055	0.048	7.443	0.207	0.207	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.018	0.007	9.402	0.088	0.088	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.751	0.843	11.782	0.087	0.087	0.000	0.000	0.000	0.000
57	A	64	ASN	0	0.021	0.005	12.855	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.067	0.041	11.758	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	66	CYS	0	-0.008	0.012	9.333	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.004	-0.004	11.591	0.026	0.026	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.014	0.006	11.942	0.027	0.027	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.021	0.016	10.912	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.827	-0.883	8.844	0.510	0.510	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.068	0.022	10.936	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.010	0.014	12.703	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.762	-0.861	10.496	0.203	0.203	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.021	-0.020	13.312	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.013	-0.001	16.024	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.845	-0.908	16.698	0.210	0.210	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.016	0.008	16.936	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.043	-0.028	18.810	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.774	0.866	20.292	-0.184	-0.184	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.961	-0.963	21.083	0.105	0.105	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.763	-0.874	22.638	0.020	0.020	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.009	0.001	23.432	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	83	ALA	0	-0.084	-0.030	25.012	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	84	HIS	1	0.784	0.865	22.723	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.015	0.033	19.919	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	86	MET	0	-0.004	0.006	18.721	0.006	0.006	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.863	-0.937	19.550	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	88	THR	0	-0.007	-0.013	13.645	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.007	-0.011	15.477	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.911	0.946	17.845	0.056	0.056	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.907	-0.947	14.347	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	92	HIS	0	-0.003	0.004	11.690	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	93	TYR	0	0.020	-0.020	11.961	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.041	-0.013	15.035	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.087	0.049	14.991	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.006	-0.001	11.040	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.017	-0.015	13.953	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.944	-0.974	17.081	-0.239	-0.239	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.030	-0.012	14.927	0.012	0.012	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.023	-0.011	15.587	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.872	-0.904	17.179	-0.241	-0.241	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.013	-0.001	20.099	0.025	0.025	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.044	-0.017	16.422	0.017	0.017	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.941	0.962	21.074	0.295	0.295	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.000	0.018	21.726	0.023	0.023	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.009	-0.011	23.144	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.012	0.012	17.788	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.019	-0.008	19.289	0.040	0.040	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.023	-0.009	15.084	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.011	0.012	15.508	0.063	0.063	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.018	-0.018	15.471	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	112	ASN	0	0.026	0.000	12.660	0.019	0.019	0.000	0.000	0.000	0.000
106	A	113	GLY	0	0.001	-0.001	16.027	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.041	-0.027	15.920	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.019	0.012	15.223	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.015	0.006	15.881	0.020	0.020	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.055	0.043	15.893	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.010	-0.008	13.866	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.024	0.011	13.009	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.025	-0.016	13.830	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.023	-0.021	17.447	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.027	0.012	11.076	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.012	0.010	15.336	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.075	-0.052	17.056	0.019	0.019	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.024	0.017	18.771	0.026	0.026	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.013	0.012	18.382	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.793	-0.876	20.184	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.072	-0.042	22.377	0.031	0.031	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.848	0.915	20.243	0.233	0.233	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.006	0.002	20.729	0.031	0.031	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.024	0.009	20.146	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.057	0.030	20.648	0.013	0.013	0.000	0.000	0.000	0.000
126	A	133	GLN	0	-0.034	-0.039	22.007	0.008	0.008	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.892	0.943	22.624	0.083	0.083	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.019	0.009	20.284	0.012	0.012	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.849	0.911	20.256	0.094	0.094	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.039	0.023	20.004	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.068	0.028	20.943	0.017	0.017	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.010	-0.030	20.769	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.042	0.026	19.506	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.011	-0.014	18.066	0.014	0.014	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.013	-0.003	22.131	0.011	0.011	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.016	0.003	24.579	0.008	0.008	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.058	-0.028	19.489	0.012	0.012	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.003	0.005	23.562	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.033	-0.013	20.430	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.003	-0.007	24.447	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.025	-0.036	22.169	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.811	-0.880	17.307	-0.158	-0.158	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.016	-0.026	16.047	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.007	0.006	18.146	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.046	0.041	20.229	0.011	0.011	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.025	-0.024	22.123	0.004	0.004	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.039	-0.020	24.862	0.012	0.012	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.026	-0.002	21.615	0.013	0.013	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.079	0.040	24.144	0.004	0.004	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.049	-0.029	25.817	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.905	0.951	27.800	0.164	0.164	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.002	0.016	24.335	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.015	0.007	27.668	0.005	0.005	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.025	0.017	30.386	0.011	0.011	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.029	-0.009	32.098	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.027	0.010	33.039	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.988	1.001	31.437	0.092	0.092	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.051	0.029	28.583	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.025	-0.026	29.159	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.008	0.000	31.472	0.005	0.005	0.000	0.000	0.000	0.000
161	A	168	MET	0	0.036	0.020	25.078	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.025	0.007	24.048	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.031	-0.017	28.077	0.007	0.007	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.025	-0.003	30.827	0.006	0.006	0.000	0.000	0.000	0.000
165	A	172	GLY	0	-0.008	0.012	26.487	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.928	-0.962	25.683	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.084	-0.050	23.050	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	175	ILE	0	-0.017	-0.001	25.288	0.007	0.007	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.814	-0.903	24.847	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.045	0.023	24.153	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.027	0.005	25.913	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	179	THR	0	-0.016	-0.012	29.111	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.008	-0.014	25.327	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	HIS	0	-0.052	-0.026	27.400	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.043	-0.031	29.132	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	TRP	0	-0.064	-0.059	29.606	0.005	0.005	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.028	0.026	30.043	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.047	-0.005	23.480	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.026	-0.023	22.785	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	187	HIS	0	0.063	0.036	25.301	0.009	0.009	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.922	-0.964	25.519	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.023	-0.010	25.059	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.013	0.022	23.260	0.012	0.012	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.815	-0.907	24.676	-0.097	-0.097	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.836	-0.911	19.486	-0.171	-0.171	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.037	-0.033	18.780	0.019	0.019	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.067	0.030	18.830	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.049	-0.010	18.270	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.042	0.017	15.882	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.865	-0.935	17.534	-0.261	-0.261	0.000	0.000	0.000	0.000
191	A	198	VAL	0	0.002	0.019	20.413	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	ALA	0	0.029	0.015	18.443	0.005	0.005	0.000	0.000	0.000	0.000
193	A	200	ASN	0	0.016	-0.001	16.259	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.050	-0.031	19.562	0.018	0.018	0.000	0.000	0.000	0.000
195	A	202	VAL	0	-0.037	-0.020	23.214	0.015	0.015	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.030	0.014	20.002	0.013	0.013	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.046	0.014	21.895	0.006	0.006	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.881	0.936	23.374	0.180	0.180	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.018	-0.006	24.412	0.018	0.018	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.020	0.019	22.735	0.010	0.010	0.000	0.000	0.000	0.000
201	A	208	GLY	0	-0.007	-0.002	24.883	0.012	0.012	0.000	0.000	0.000	0.000
202	A	209	GLY	0	-0.019	-0.012	28.018	0.020	0.020	0.000	0.000	0.000	0.000
203	A	210	PRO	0	-0.027	-0.006	29.747	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	211	THR	0	0.059	0.034	26.175	0.006	0.006	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.020	0.026	28.914	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.034	0.007	31.473	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	PHE	0	-0.033	-0.021	28.154	0.004	0.004	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.032	0.006	27.837	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.805	-0.870	29.146	-0.142	-0.142	0.000	0.000	0.000	0.000
210	A	217	VAL	0	-0.011	-0.005	31.795	0.004	0.004	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.820	0.910	22.731	0.320	0.320	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.832	-0.909	29.579	-0.179	-0.179	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.037	-0.021	30.660	0.008	0.008	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.022	-0.011	31.406	0.007	0.007	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.794	0.868	23.434	0.260	0.260	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.848	0.922	30.549	0.150	0.150	0.000	0.000	0.000	0.000
217	A	224	ASN	0	-0.011	-0.017	33.483	0.007	0.007	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.014	0.009	33.594	0.007	0.007	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.035	-0.016	35.422	0.005	0.005	0.000	0.000	0.000	0.000
220	A	227	ALA	0	-0.022	0.012	37.889	0.004	0.004	0.000	0.000	0.000	0.000
221	A	228	PRO	0	0.013	-0.008	39.695	0.003	0.003	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.036	0.013	43.152	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.011	0.013	45.022	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.739	-0.853	40.545	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	232	VAL	0	-0.044	-0.014	39.716	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.045	0.016	41.075	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.941	-0.964	43.700	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	235	ARG	1	0.719	0.832	36.708	0.109	0.109	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-0.852	-0.932	39.235	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	237	ALA	0	-0.004	-0.006	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	238	SER	0	-0.052	-0.041	40.275	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.011	-0.008	37.143	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	240	GLN	0	0.002	-0.005	38.737	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	241	GLN	0	-0.006	0.012	41.198	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.781	0.858	36.065	0.130	0.130	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.011	0.003	34.959	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.025	0.027	38.849	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.010	-0.001	41.340	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.066	-0.033	36.891	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.871	0.899	35.618	0.129	0.129	0.000	0.000	0.000	0.000
241	A	248	ASP	-1	-0.761	-0.888	33.039	-0.152	-0.152	0.000	0.000	0.000	0.000
242	A	249	HIS	0	0.020	0.026	36.755	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	SER	0	0.010	-0.005	39.533	0.006	0.006	0.000	0.000	0.000	0.000
244	A	251	ALA	0	-0.028	-0.011	38.484	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.016	-0.009	38.601	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	VAL	0	-0.015	-0.003	40.413	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	GLU	-1	-0.878	-0.945	43.922	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.001	0.008	41.452	0.003	0.003	0.000	0.000	0.000	0.000
249	A	256	PHE	0	0.005	0.011	43.427	0.004	0.004	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.031	-0.014	45.086	0.005	0.005	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.001	-0.005	45.909	0.004	0.004	0.000	0.000	0.000	0.000
252	A	259	LYS	1	0.733	0.865	46.412	0.071	0.071	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.837	-0.903	42.471	-0.087	-0.087	0.000	0.000	0.000	0.000
254	A	261	LYS	1	0.864	0.923	33.717	0.125	0.125	0.000	0.000	0.000	0.000
255	A	262	PRO	0	0.023	0.023	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.004	-0.004	33.107	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	264	PHE	0	-0.006	0.009	31.671	0.007	0.007	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.037	-0.036	30.660	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.037	0.027	29.465	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	267	ARG	1	0.975	0.995	30.418	0.147	0.147	0.000	0.000	0.000	0.000

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