FMO DATABASE

FMODB ID: R8K78

Calculation Name: 2DQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DQW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLV2

Base Structure: X-ray

Registration Date: 2023-09-23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3246443.381529
FMO2-HF: Nuclear repulsion	3151016.524094
FMO2-HF: Total energy	-95426.857435
FMO2-MP2: Total energy	-95707.812514

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:14:VAL)

Summations of interaction energy for fragment #1(A:14:VAL)

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.
-14.239	-10.983	7.51	-4.347	-6.419	-0.041

Interaction energy analysis for fragmet #1(A:14:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	16	THR	0	0.019	0.012	2.553	-4.280	-1.508	0.979	-1.413	-2.337	-0.007
4	A	17	LEU	0	-0.013	-0.007	4.940	0.796	0.854	-0.001	-0.009	-0.048	0.000
5	A	18	TRP	0	-0.033	-0.032	8.597	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.028	-0.033	11.253	0.165	0.165	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.829	0.925	13.866	0.411	0.411	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.855	-0.915	16.016	-0.624	-0.624	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.830	0.906	12.114	0.763	0.763	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.003	0.008	7.431	0.060	0.060	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.030	-0.015	8.069	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.822	-0.925	2.378	-12.498	-12.899	6.469	-2.740	-3.328	-0.034
13	A	26	LEU	0	-0.064	-0.034	3.377	1.118	1.376	0.003	-0.053	-0.208	0.000
14	A	27	ASP	-1	-0.885	-0.941	2.945	-1.962	-1.462	0.061	-0.120	-0.441	0.000
15	A	28	ARG	1	0.911	0.966	4.643	1.432	1.501	-0.001	-0.012	-0.057	0.000
16	A	29	VAL	0	-0.052	-0.041	8.290	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.796	0.906	6.973	1.704	1.704	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.043	-0.034	11.747	0.110	0.110	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.014	0.010	14.583	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.026	0.004	17.529	0.050	0.050	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.032	-0.023	20.853	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.012	-0.002	23.874	0.013	0.013	0.000	0.000	0.000	0.000
23	A	36	ASN	0	0.001	0.031	26.620	0.006	0.006	0.000	0.000	0.000	0.000
24	A	37	LEU	0	-0.001	-0.003	29.389	0.004	0.004	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.088	-0.064	32.195	0.010	0.010	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.006	0.001	34.678	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	ARG	1	1.011	0.995	33.379	0.176	0.176	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.022	0.015	30.314	0.002	0.002	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.002	-0.011	28.366	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	56	GLU	-1	-0.911	-0.960	28.740	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	57	ARG	1	0.987	1.014	26.790	0.211	0.211	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.008	-0.002	25.171	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.946	0.968	24.442	0.234	0.234	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.898	-0.951	25.258	-0.218	-0.218	0.000	0.000	0.000	0.000
35	A	61	MET	0	-0.012	-0.013	22.494	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	62	VAL	0	0.003	0.003	19.919	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.030	-0.009	20.510	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.907	-0.964	22.272	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.011	0.003	18.234	0.007	0.007	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.048	-0.013	16.820	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.787	-0.884	12.835	-0.865	-0.865	0.000	0.000	0.000	0.000
42	A	68	ILE	0	-0.015	-0.006	12.796	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.019	-0.006	16.665	0.056	0.056	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.821	-0.895	20.361	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.002	-0.001	21.800	0.029	0.029	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.062	0.033	25.311	0.000	0.000	0.000	0.000	0.000	0.000
47	A	73	ALA	0	-0.038	-0.021	27.718	0.006	0.006	0.000	0.000	0.000	0.000
48	A	74	GLU	-1	-0.897	-0.958	29.243	-0.123	-0.123	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.872	-0.954	36.382	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	87	GLU	-1	-0.840	-0.930	39.219	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.864	-0.961	32.291	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.975	1.002	33.917	0.124	0.124	0.000	0.000	0.000	0.000
53	A	90	ARG	1	0.954	0.973	34.721	0.107	0.107	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.881	0.948	34.999	0.111	0.111	0.000	0.000	0.000	0.000
55	A	92	LEU	0	0.030	0.027	27.892	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.016	0.012	30.804	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.005	0.005	31.507	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.040	-0.010	29.244	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	96	LEU	0	0.003	-0.002	24.850	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.896	-0.947	27.173	-0.226	-0.226	0.000	0.000	0.000	0.000
61	A	98	ALA	0	-0.027	-0.013	28.684	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	99	VAL	0	-0.022	-0.010	24.087	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.015	0.009	22.854	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	101	SER	0	-0.082	-0.043	24.008	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.054	-0.034	23.216	0.001	0.001	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.013	0.020	21.303	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	104	VAL	0	-0.037	-0.016	17.370	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	105	PRO	0	-0.010	-0.001	14.326	0.044	0.044	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.019	0.005	17.503	0.025	0.025	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.025	-0.009	18.307	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	108	VAL	0	0.003	0.004	20.143	0.027	0.027	0.000	0.000	0.000	0.000
72	A	109	ASH	0	-0.038	-0.061	23.159	0.003	0.003	0.000	0.000	0.000	0.000
73	A	110	THR	0	0.004	-0.011	25.332	0.013	0.013	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.906	0.960	27.918	0.108	0.108	0.000	0.000	0.000	0.000
75	A	112	LYS	1	0.891	0.965	30.499	0.118	0.118	0.000	0.000	0.000	0.000
76	A	113	PRO	0	0.062	0.022	30.160	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	114	GLU	-1	-0.835	-0.923	31.047	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.046	-0.026	29.937	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	116	ALA	0	0.024	0.012	26.833	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.923	-0.968	27.357	-0.169	-0.169	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.908	-0.974	29.118	-0.171	-0.171	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.020	0.006	26.273	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	120	LEU	0	-0.013	-0.003	22.665	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.875	0.946	25.427	0.146	0.146	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.023	-0.003	27.745	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	123	GLY	0	0.001	-0.005	23.920	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.046	-0.007	21.964	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	125	HIS	0	0.080	0.035	16.733	0.017	0.017	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.026	-0.001	15.237	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.022	0.019	18.295	0.035	0.035	0.000	0.000	0.000	0.000
91	A	128	ASN	0	0.076	0.034	20.214	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	129	ASP	-1	-0.725	-0.823	21.605	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.025	-0.020	24.273	0.000	0.000	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.079	-0.095	27.044	0.016	0.016	0.000	0.000	0.000	0.000
95	A	132	GLY	0	0.020	0.011	25.255	0.017	0.017	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.056	-0.029	21.912	0.010	0.010	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.842	0.897	25.798	0.051	0.051	0.000	0.000	0.000	0.000
98	A	135	ASP	-1	-0.834	-0.903	29.197	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.756	-0.877	28.236	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.873	0.939	29.076	0.086	0.086	0.000	0.000	0.000	0.000
101	A	138	MET	0	-0.005	0.006	25.645	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.008	0.014	23.958	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.011	0.000	24.562	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	141	LEU	0	-0.066	-0.024	26.216	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.031	0.010	20.996	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	143	ALA	0	0.025	0.025	21.301	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	144	ARG	1	0.888	0.958	22.387	0.142	0.142	0.000	0.000	0.000	0.000
108	A	145	HIS	0	-0.045	-0.033	23.232	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.030	0.043	19.641	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.035	-0.018	17.669	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.028	0.012	14.368	0.046	0.046	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.032	0.003	16.473	0.016	0.016	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.031	-0.005	17.034	0.005	0.005	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.024	-0.004	18.846	0.024	0.024	0.000	0.000	0.000	0.000
115	A	152	MET	0	-0.023	-0.009	20.503	0.013	0.013	0.000	0.000	0.000	0.000
116	A	153	HIS	0	0.009	0.012	22.703	0.003	0.003	0.000	0.000	0.000	0.000
117	A	154	MET	0	0.011	0.025	25.215	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	155	PRO	0	-0.042	0.005	28.846	0.002	0.002	0.000	0.000	0.000	0.000
119	A	156	VAL	0	-0.001	0.004	31.879	0.004	0.004	0.000	0.000	0.000	0.000
120	A	157	PRO	0	-0.005	-0.012	31.619	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.797	-0.909	32.655	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	159	PRO	0	0.014	-0.025	33.448	0.005	0.005	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.024	-0.002	34.965	0.003	0.003	0.000	0.000	0.000	0.000
124	A	161	THR	0	0.012	0.003	37.698	0.006	0.006	0.000	0.000	0.000	0.000
125	A	162	MET	0	-0.005	0.026	31.637	0.006	0.006	0.000	0.000	0.000	0.000
126	A	163	MET	0	-0.016	0.005	35.141	0.004	0.004	0.000	0.000	0.000	0.000
127	A	164	ALA	0	-0.047	-0.014	37.032	0.005	0.005	0.000	0.000	0.000	0.000
128	A	165	HIS	0	-0.071	-0.052	35.828	0.008	0.008	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.017	0.019	34.565	0.002	0.002	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.898	0.932	35.557	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	168	TYR	0	-0.036	-0.023	31.076	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.930	0.979	34.516	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	170	ASP	-1	-0.859	-0.936	29.802	0.107	0.107	0.000	0.000	0.000	0.000
134	A	171	VAL	0	0.005	-0.003	28.176	0.002	0.002	0.000	0.000	0.000	0.000
135	A	172	VAL	0	0.011	0.010	24.184	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.003	0.008	25.444	0.006	0.006	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.817	-0.933	26.714	0.050	0.050	0.000	0.000	0.000	0.000
138	A	175	VAL	0	-0.025	-0.007	23.222	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	176	LYS	1	0.942	0.970	21.008	-0.218	-0.218	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.006	0.007	22.872	0.003	0.003	0.000	0.000	0.000	0.000
141	A	178	PHE	0	-0.038	-0.018	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	179	LEU	0	0.003	-0.013	19.847	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.820	-0.911	18.559	0.149	0.149	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.054	-0.031	21.381	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	182	GLN	0	-0.031	-0.028	23.121	0.005	0.005	0.000	0.000	0.000	0.000
146	A	183	ALA	0	0.028	0.024	18.196	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.949	0.982	19.799	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.782	0.868	21.190	0.042	0.042	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.020	0.006	20.593	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	187	LEU	0	-0.007	-0.005	15.625	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	188	SER	0	-0.065	-0.033	19.212	0.003	0.003	0.000	0.000	0.000	0.000
152	A	189	ALA	0	-0.031	-0.007	22.028	0.001	0.001	0.000	0.000	0.000	0.000
153	A	190	GLY	0	0.003	0.001	20.851	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.071	-0.028	17.853	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	192	PRO	0	-0.021	0.005	14.728	0.024	0.024	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.055	0.020	8.932	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	194	VAL	0	0.013	0.009	14.373	0.003	0.003	0.000	0.000	0.000	0.000
158	A	195	VAL	0	-0.006	0.005	12.735	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	196	LEU	0	0.001	0.001	14.944	0.033	0.033	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.759	-0.888	16.633	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	198	PRO	0	0.005	-0.010	19.174	0.015	0.015	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.040	0.013	22.029	0.011	0.011	0.000	0.000	0.000	0.000
163	A	200	PHE	0	-0.011	-0.022	20.977	0.012	0.012	0.000	0.000	0.000	0.000
164	A	201	GLY	0	-0.044	-0.027	25.683	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	202	PHE	0	0.007	0.012	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.032	0.005	29.773	0.007	0.007	0.000	0.000	0.000	0.000
167	A	204	LYS	1	0.757	0.881	26.279	0.037	0.037	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.061	0.032	31.889	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.022	0.020	31.522	0.001	0.001	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.857	-0.947	31.577	0.017	0.017	0.000	0.000	0.000	0.000
171	A	208	HIS	0	0.012	0.004	30.288	0.004	0.004	0.000	0.000	0.000	0.000
172	A	209	ASN	0	0.034	0.010	27.499	0.001	0.001	0.000	0.000	0.000	0.000
173	A	210	LEU	0	0.017	0.005	26.706	0.005	0.005	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.023	-0.008	27.126	0.011	0.011	0.000	0.000	0.000	0.000
175	A	212	LEU	0	-0.004	-0.009	23.942	0.015	0.015	0.000	0.000	0.000	0.000
176	A	213	LEU	0	-0.003	0.001	22.060	0.010	0.010	0.000	0.000	0.000	0.000
177	A	214	ARG	1	0.936	0.961	22.244	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	215	ARG	1	0.819	0.887	22.509	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	216	LEU	0	0.016	0.025	17.655	0.011	0.011	0.000	0.000	0.000	0.000
180	A	217	ASP	-1	-0.803	-0.911	16.633	0.255	0.255	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.800	-0.880	16.746	0.246	0.246	0.000	0.000	0.000	0.000
182	A	219	ILE	0	-0.043	-0.025	17.176	0.007	0.007	0.000	0.000	0.000	0.000
183	A	220	VAL	0	-0.011	-0.004	12.175	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	221	ALA	0	-0.048	-0.026	13.186	0.070	0.070	0.000	0.000	0.000	0.000
185	A	222	LEU	0	-0.070	-0.035	14.905	0.052	0.052	0.000	0.000	0.000	0.000
186	A	223	GLY	0	-0.017	0.007	11.429	0.010	0.010	0.000	0.000	0.000	0.000
187	A	224	HIS	0	-0.041	-0.004	10.796	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	225	PRO	0	-0.024	-0.010	8.899	0.054	0.054	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.023	0.017	10.901	0.022	0.022	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.022	-0.007	13.190	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	228	VAL	0	0.003	-0.001	15.635	0.058	0.058	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.061	0.019	18.633	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.067	-0.041	21.432	0.019	0.019	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.066	0.016	22.824	0.011	0.011	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.876	0.951	25.325	0.142	0.142	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.917	0.988	25.463	0.130	0.130	0.000	0.000	0.000	0.000
197	A	234	ARG	1	0.987	0.982	29.439	0.046	0.046	0.000	0.000	0.000	0.000
198	A	235	THR	0	0.044	0.036	28.325	0.002	0.002	0.000	0.000	0.000	0.000
199	A	236	ILE	0	-0.012	0.006	26.110	0.008	0.008	0.000	0.000	0.000	0.000
200	A	237	GLY	0	-0.010	0.011	30.118	0.003	0.003	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.899	-0.978	33.655	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.044	-0.028	29.478	0.005	0.005	0.000	0.000	0.000	0.000
203	A	240	SER	0	-0.072	-0.048	31.592	0.001	0.001	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.032	0.033	33.616	0.000	0.000	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.038	-0.004	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.913	-0.969	35.874	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.823	-0.920	37.037	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	245	PRO	0	-0.019	-0.033	33.299	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	246	ALA	0	-0.023	-0.022	32.062	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	247	GLN	0	-0.008	0.008	32.810	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.811	0.928	30.285	0.073	0.073	0.000	0.000	0.000	0.000
212	A	249	VAL	0	0.066	0.040	26.323	0.002	0.002	0.000	0.000	0.000	0.000
213	A	250	HIS	0	0.069	0.030	26.753	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.037	0.016	27.323	0.005	0.005	0.000	0.000	0.000	0.000
215	A	252	SER	0	-0.026	-0.033	24.775	0.005	0.005	0.000	0.000	0.000	0.000
216	A	253	VAL	0	0.028	0.026	22.187	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	254	ALA	0	0.012	0.012	22.267	0.003	0.003	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.008	-0.009	23.009	0.014	0.014	0.000	0.000	0.000	0.000
219	A	256	HIS	0	-0.005	-0.030	19.033	0.016	0.016	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.028	0.026	18.282	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.028	-0.004	18.362	0.033	0.033	0.000	0.000	0.000	0.000
222	A	259	ALA	0	0.004	-0.014	17.598	0.033	0.033	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.017	0.012	13.106	0.029	0.029	0.000	0.000	0.000	0.000
224	A	261	MET	0	-0.048	-0.005	13.968	0.052	0.052	0.000	0.000	0.000	0.000
225	A	262	LYS	1	0.815	0.921	15.712	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.011	0.008	12.124	0.064	0.064	0.000	0.000	0.000	0.000
227	A	264	VAL	0	-0.040	-0.016	11.339	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.902	0.939	7.816	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	266	LEU	0	0.022	0.029	10.490	-0.161	-0.161	0.000	0.000	0.000	0.000
230	A	267	LEU	0	0.012	0.008	12.794	0.098	0.098	0.000	0.000	0.000	0.000
231	A	268	ARG	1	0.851	0.937	16.365	0.216	0.216	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.045	-0.041	19.175	0.045	0.045	0.000	0.000	0.000	0.000
233	A	270	HIS	0	0.012	0.004	21.656	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.868	-0.944	24.740	-0.166	-0.166	0.000	0.000	0.000	0.000
235	A	272	VAL	0	0.013	0.007	19.702	0.001	0.001	0.000	0.000	0.000	0.000
236	A	273	ARG	1	1.021	1.025	21.114	0.180	0.180	0.000	0.000	0.000	0.000
237	A	274	ALA	0	0.005	0.010	22.661	0.000	0.000	0.000	0.000	0.000	0.000
238	A	275	HIS	0	0.012	0.005	18.922	0.026	0.026	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.789	0.896	13.198	0.558	0.558	0.000	0.000	0.000	0.000
240	A	277	GLU	-1	-0.909	-0.962	18.860	-0.193	-0.193	0.000	0.000	0.000	0.000
241	A	278	ALA	0	-0.025	-0.009	20.911	0.014	0.014	0.000	0.000	0.000	0.000
242	A	279	LEU	0	-0.036	-0.033	14.788	0.025	0.025	0.000	0.000	0.000	0.000
243	A	280	GLY	0	0.021	0.028	16.454	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.009	0.000	17.831	0.016	0.016	0.000	0.000	0.000	0.000
245	A	282	TRP	0	-0.004	-0.025	15.450	0.021	0.021	0.000	0.000	0.000	0.000
246	A	283	GLU	-1	-0.842	-0.948	11.446	-0.427	-0.427	0.000	0.000	0.000	0.000
247	A	284	ALA	0	-0.015	0.023	14.008	0.019	0.019	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.048	-0.021	16.390	0.039	0.039	0.000	0.000	0.000	0.000
249	A	286	TYR	0	-0.065	-0.008	14.323	0.033	0.033	0.000	0.000	0.000	0.000
250	A	287	GLY	0	-0.011	-0.019	12.659	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:VAL)