FMO DATABASE

FMODB ID: QYM3Y

Calculation Name: 3RE1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RE1

Chain ID: A

ChEMBL ID:

UniProt ID: Q88B90

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2926391.810489
FMO2-HF: Nuclear repulsion	2833397.05529
FMO2-HF: Total energy	-92994.755199
FMO2-MP2: Total energy	-93272.084646

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-19.182	-14.165	8.802	-6.806	-7.014	-0.049

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.013

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	4	TRP	0	0.012	0.010	2.770	-1.829	0.830	0.120	-1.189	-1.590	0.001
4	A	5	ARG	1	0.808	0.915	4.656	-0.399	-0.310	-0.001	-0.016	-0.072	0.000
5	A	6	LEU	0	0.005	0.007	6.804	0.446	0.446	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.033	0.014	9.741	0.008	0.008	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.036	-0.021	11.386	0.008	0.008	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.045	-0.005	14.943	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.778	0.902	16.039	0.617	0.617	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.051	0.013	20.123	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.051	0.032	20.638	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.864	-0.931	20.100	-0.413	-0.413	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.858	-0.921	19.610	-0.448	-0.448	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.054	-0.036	16.431	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.027	0.021	15.324	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.006	-0.003	15.698	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.054	-0.032	12.460	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.046	0.010	11.240	-0.185	-0.185	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.897	0.978	10.775	0.496	0.496	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.022	0.008	11.197	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.032	-0.021	7.668	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.000	0.009	6.662	-0.850	-0.850	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.901	-0.962	6.960	-1.443	-1.443	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.058	-0.016	7.318	0.246	0.246	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.006	0.001	3.594	-0.577	-0.159	0.002	-0.131	-0.290	0.000
26	A	27	ILE	0	-0.057	-0.035	1.992	-17.177	-15.462	8.678	-5.456	-4.937	-0.050
27	A	28	PHE	0	0.046	0.020	3.756	1.745	1.881	0.003	-0.014	-0.125	0.000
28	A	29	SER	0	-0.009	-0.016	6.302	0.254	0.254	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.031	0.013	9.488	0.167	0.167	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.015	0.003	13.145	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.014	-0.008	16.135	0.047	0.047	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.008	0.029	19.352	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.014	0.003	21.285	0.035	0.035	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.041	-0.028	23.292	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.796	-0.905	24.946	-0.315	-0.315	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.075	-0.037	27.587	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.805	-0.871	30.119	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.046	0.012	33.719	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.007	0.009	36.530	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.005	0.007	39.819	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.017	-0.003	41.357	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.038	0.001	45.065	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.049	-0.012	47.982	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.039	0.017	49.615	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.030	-0.003	44.436	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.852	0.916	47.103	0.086	0.086	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.029	0.011	49.031	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.021	0.003	46.346	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.013	0.006	43.976	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.022	0.026	47.624	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.913	-0.961	51.139	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.002	0.002	44.881	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.002	0.000	48.874	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.076	-0.028	51.363	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.104	-0.069	46.671	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.017	0.006	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.011	-0.009	43.106	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.038	0.036	40.301	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.043	-0.029	36.263	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.048	0.032	33.873	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.054	-0.026	31.092	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.039	-0.039	29.159	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.920	0.933	23.157	0.358	0.358	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.010	-0.005	28.354	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.027	0.026	31.372	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.030	0.004	32.427	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.974	0.980	28.759	0.232	0.232	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.024	0.008	34.304	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.009	0.007	37.017	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.022	-0.001	37.041	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.931	-0.962	37.861	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.029	-0.023	40.692	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.041	-0.013	42.514	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.808	-0.876	43.067	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.878	-0.899	45.056	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.105	-0.065	47.002	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.056	-0.040	47.528	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.021	-0.012	48.390	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.022	-0.011	48.429	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.040	0.027	44.159	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.005	0.000	45.076	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.029	0.004	46.268	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.017	-0.018	45.514	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.014	0.002	43.972	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.039	0.016	39.069	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.004	-0.004	37.283	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.015	0.012	32.611	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.015	-0.012	28.887	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.002	0.001	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.055	0.029	27.196	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.028	-0.009	25.439	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.025	-0.028	27.564	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.000	0.000	30.441	0.009	0.009	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.038	-0.033	30.713	0.013	0.013	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.051	-0.018	29.344	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.004	0.007	33.408	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.010	0.003	35.900	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.868	-0.939	33.569	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.090	-0.071	37.122	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.006	0.004	39.844	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.024	-0.005	39.434	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.763	-0.838	41.137	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.030	-0.018	37.285	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.034	-0.012	36.782	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.031	0.008	31.484	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.045	-0.009	31.405	0.005	0.005	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.074	0.034	32.897	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.030	-0.033	33.677	0.004	0.004	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.019	0.020	35.445	0.004	0.004	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.836	-0.914	37.608	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.028	0.021	35.940	0.009	0.009	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.020	0.001	38.851	0.003	0.003	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.841	0.894	41.034	0.099	0.099	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.001	0.003	39.213	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.830	0.895	42.041	0.080	0.080	0.000	0.000	0.000	0.000
116	A	124	GLN	0	-0.012	-0.015	44.536	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.012	0.004	44.977	0.003	0.003	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.003	0.002	43.289	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.044	0.007	47.533	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.013	-0.018	50.383	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.007	-0.007	52.396	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.021	0.013	53.394	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.029	0.002	49.461	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.888	0.927	48.324	0.072	0.072	0.000	0.000	0.000	0.000
125	A	133	VAL	0	-0.014	-0.018	42.754	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.018	0.023	42.901	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.038	-0.026	37.204	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	136	MET	0	0.027	0.025	37.799	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.796	0.869	34.753	0.115	0.115	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.021	0.018	34.104	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	ASN	0	-0.050	-0.048	35.055	0.012	0.012	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.836	-0.893	32.545	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	141	GLY	0	-0.013	-0.022	32.265	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.892	0.937	25.758	0.204	0.204	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.674	-0.798	33.122	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.070	-0.019	32.749	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.037	0.019	35.268	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.064	0.030	37.040	0.004	0.004	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.839	-0.910	39.595	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	148	GLN	0	-0.019	-0.023	35.750	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.047	-0.023	40.289	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.832	0.897	41.753	0.091	0.091	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.920	-0.948	43.987	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.775	0.890	41.766	0.086	0.086	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.020	0.009	46.999	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.049	-0.011	45.500	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.007	0.001	46.905	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.030	-0.016	41.540	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.774	-0.825	44.604	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.080	-0.096	38.568	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	159	LEU	0	0.055	0.030	40.667	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	PRO	0	-0.035	-0.011	38.370	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.043	0.018	36.902	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.042	-0.005	31.437	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.910	0.930	34.916	0.139	0.139	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.875	0.925	26.267	0.234	0.234	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.004	0.012	30.178	0.009	0.009	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.015	0.010	26.212	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.046	-0.016	25.532	0.015	0.015	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.009	0.000	27.968	0.004	0.004	0.000	0.000	0.000	0.000
161	A	169	HIS	0	-0.012	-0.010	23.436	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.028	0.017	27.407	0.015	0.015	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.055	0.013	27.441	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.043	0.035	26.583	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.038	-0.043	23.444	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.017	0.004	19.871	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.082	0.035	19.935	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	176	GLN	0	0.024	0.005	20.157	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.871	0.939	16.212	0.435	0.435	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.003	-0.010	15.336	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.723	-0.828	15.480	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.038	-0.010	16.842	0.024	0.024	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.894	-0.943	13.033	-0.427	-0.427	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.913	0.963	10.192	-0.233	-0.233	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.014	-0.007	10.955	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	184	ASN	0	0.001	-0.017	7.245	-0.144	-0.144	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.045	0.027	10.053	0.085	0.085	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.020	0.000	10.927	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.032	0.024	11.371	0.013	0.013	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.013	0.033	14.387	0.025	0.025	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.001	-0.013	17.698	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	190	SER	0	-0.047	-0.036	20.017	0.030	0.030	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.072	0.033	23.148	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.003	-0.007	25.586	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	193	GLY	0	-0.027	-0.014	22.674	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	PHE	0	0.012	0.018	20.967	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.821	-0.934	23.011	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	196	HIS	1	0.852	0.937	25.037	0.172	0.172	0.000	0.000	0.000	0.000
189	A	197	LEU	0	0.030	0.002	19.057	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.005	-0.002	23.098	0.009	0.009	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.025	-0.009	25.127	0.006	0.006	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.002	-0.009	24.401	0.010	0.010	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.027	-0.002	22.807	0.003	0.003	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.035	0.026	24.493	0.014	0.014	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.894	-0.957	27.417	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	204	SER	0	-0.007	-0.003	24.015	0.012	0.012	0.000	0.000	0.000	0.000
197	A	205	TRP	0	-0.072	-0.052	20.224	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.016	0.010	23.475	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.837	-0.904	21.920	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.017	-0.019	18.551	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.001	0.011	18.578	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.056	-0.029	18.754	0.009	0.009	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.033	-0.013	13.999	0.027	0.027	0.000	0.000	0.000	0.000
204	A	212	PRO	0	-0.030	-0.011	10.830	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.007	0.019	12.903	-0.102	-0.102	0.000	0.000	0.000	0.000
206	A	214	PHE	0	0.004	-0.004	8.802	0.005	0.005	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.014	-0.005	14.127	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.044	-0.021	17.596	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.011	-0.001	19.247	0.020	0.020	0.000	0.000	0.000	0.000
210	A	218	PRO	0	0.113	0.051	21.882	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.940	0.979	23.848	0.142	0.142	0.000	0.000	0.000	0.000
212	A	220	VAL	0	-0.012	-0.017	21.410	0.008	0.008	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.033	0.024	21.131	0.002	0.002	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.007	0.007	22.228	0.013	0.013	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.013	-0.015	25.247	0.007	0.007	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.022	0.012	21.229	0.006	0.006	0.000	0.000	0.000	0.000
217	A	225	GLN	0	-0.010	-0.017	22.460	0.016	0.016	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.020	-0.003	24.883	0.011	0.011	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.010	0.005	25.289	0.006	0.006	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.015	0.017	25.639	0.003	0.003	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.042	-0.026	20.062	0.007	0.007	0.000	0.000	0.000	0.000
222	A	230	ARG	1	0.850	0.903	19.966	0.022	0.022	0.000	0.000	0.000	0.000
223	A	231	ASN	0	0.011	0.005	13.548	0.006	0.006	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.012	0.006	16.545	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.006	0.010	12.186	0.019	0.019	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.838	-0.939	15.334	-0.273	-0.273	0.000	0.000	0.000	0.000
227	A	235	CYS	0	-0.033	0.005	13.802	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.859	0.912	14.776	0.293	0.293	0.000	0.000	0.000	0.000
229	A	237	GLY	0	0.020	0.011	18.844	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.001	-0.010	17.691	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.003	0.004	17.395	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.100	0.037	13.320	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.024	0.017	12.370	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.009	0.003	13.121	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.022	0.008	9.780	0.054	0.054	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.031	0.005	7.607	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.046	-0.018	8.681	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.047	0.016	10.401	0.083	0.083	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.029	-0.017	5.343	0.106	0.106	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.853	0.917	6.069	0.667	0.667	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.860	-0.885	7.957	-0.068	-0.068	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.044	-0.037	8.771	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.013	0.008	8.808	0.181	0.181	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.037	0.019	5.460	0.163	0.163	0.000	0.000	0.000	0.000
245	A	253	PRO	0	-0.039	-0.012	5.716	-0.229	-0.229	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.003	0.004	8.683	0.105	0.105	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.018	-0.010	12.231	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.760	0.868	13.460	0.054	0.054	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.034	0.030	16.008	0.016	0.016	0.000	0.000	0.000	0.000
250	A	258	TYR	0	-0.062	-0.052	17.838	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)