FMO DATABASE

FMODB ID: YVNL2

Calculation Name: 2Q74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q74

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKI9

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2969258.053788
FMO2-HF: Nuclear repulsion	2877367.378418
FMO2-HF: Total energy	-91890.675371
FMO2-MP2: Total energy	-92160.530178

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-51.787	-49.369	21.441	-11.015	-12.846	0.096

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.844 / q_NPA : -0.925

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	7	GLU	-1	-0.826	-0.894	2.272	62.296	66.973	2.115	-2.859	-3.933	0.004
4	A	8	PRO	0	0.076	0.027	4.846	0.634	0.699	-0.001	-0.008	-0.056	0.000
5	A	9	ALA	0	0.005	0.000	6.576	-1.414	-1.414	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.804	0.887	1.805	-106.972	-109.465	19.329	-8.129	-8.708	0.092
7	A	11	LEU	0	-0.004	0.004	5.189	-3.383	-3.313	-0.001	-0.008	-0.062	0.000
8	A	12	ARG	1	0.961	0.982	7.268	-24.717	-24.717	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.011	0.016	7.733	-1.233	-1.233	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.021	-0.007	6.343	-1.810	-1.810	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.022	0.015	9.234	-1.816	-1.816	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.842	-0.901	12.126	19.006	19.006	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.040	-0.022	10.625	-2.076	-2.076	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.029	0.020	12.218	-1.067	-1.067	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.036	0.028	14.882	-1.037	-1.037	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.009	-0.011	17.126	-0.943	-0.943	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.863	-0.926	15.324	15.589	15.589	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.046	0.027	18.863	-0.732	-0.732	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.001	0.004	20.754	-0.705	-0.705	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.066	-0.045	22.468	-0.645	-0.645	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.015	0.012	23.215	-0.482	-0.482	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.061	0.037	24.665	-0.499	-0.499	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.834	0.931	24.650	-11.381	-11.381	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.015	-0.010	28.015	-0.351	-0.351	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.895	0.942	28.132	-9.560	-9.560	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.892	0.971	30.522	-8.650	-8.650	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.039	-0.023	32.648	-0.275	-0.275	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.949	-0.963	32.418	8.769	8.769	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.047	-0.018	33.657	-0.220	-0.220	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.060	-0.015	35.027	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	54	ASP	-1	-0.946	-0.976	36.769	7.760	7.760	0.000	0.000	0.000	0.000
32	A	55	PRO	0	0.071	0.021	35.525	0.183	0.183	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.012	-0.013	31.931	0.168	0.168	0.000	0.000	0.000	0.000
34	A	57	THR	0	0.029	0.024	31.520	0.266	0.266	0.000	0.000	0.000	0.000
35	A	58	VAL	0	-0.025	0.017	31.036	0.286	0.286	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.009	0.000	28.116	0.256	0.256	0.000	0.000	0.000	0.000
37	A	60	ASP	-1	-0.857	-0.920	27.273	10.826	10.826	0.000	0.000	0.000	0.000
38	A	61	THR	0	0.048	0.001	26.010	0.385	0.385	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.887	-0.958	25.662	10.077	10.077	0.000	0.000	0.000	0.000
40	A	63	THR	0	-0.051	-0.044	22.206	0.429	0.429	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.774	-0.897	21.604	13.203	13.203	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.868	0.939	20.899	-10.015	-10.015	0.000	0.000	0.000	0.000
43	A	66	LEU	0	-0.012	0.009	18.385	0.520	0.520	0.000	0.000	0.000	0.000
44	A	67	LEU	0	0.021	-0.008	16.628	0.843	0.843	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.887	0.953	16.019	-12.013	-12.013	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.889	-0.937	16.470	13.786	13.786	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.794	0.864	13.253	-16.409	-16.409	0.000	0.000	0.000	0.000
48	A	71	LEU	0	0.010	0.001	11.062	1.527	1.527	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.006	0.023	11.789	1.246	1.246	0.000	0.000	0.000	0.000
50	A	73	GLN	0	-0.049	-0.018	12.847	0.877	0.877	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.054	-0.024	8.571	1.329	1.329	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.774	0.888	4.498	-29.727	-29.628	-0.001	-0.011	-0.087	0.000
53	A	76	PRO	0	0.051	0.029	8.472	-0.888	-0.888	0.000	0.000	0.000	0.000
54	A	77	GLY	0	-0.032	-0.015	10.735	-1.257	-1.257	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.838	-0.915	9.286	25.757	25.757	0.000	0.000	0.000	0.000
56	A	79	PRO	0	-0.036	-0.014	12.204	-1.014	-1.014	0.000	0.000	0.000	0.000
57	A	80	ILE	0	0.031	0.016	14.267	0.677	0.677	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.063	-0.014	17.161	-0.660	-0.660	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.031	-0.014	20.030	0.339	0.339	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.936	-0.966	21.851	10.175	10.175	0.000	0.000	0.000	0.000
61	A	84	GLU	-1	-0.963	-0.976	24.736	10.239	10.239	0.000	0.000	0.000	0.000
62	A	85	GLY	0	-0.075	-0.038	22.995	0.256	0.256	0.000	0.000	0.000	0.000
63	A	98	ARG	1	0.924	0.962	9.430	-23.472	-23.472	0.000	0.000	0.000	0.000
64	A	99	VAL	0	0.000	-0.011	8.833	-0.571	-0.571	0.000	0.000	0.000	0.000
65	A	100	THR	0	-0.041	-0.014	11.348	-0.763	-0.763	0.000	0.000	0.000	0.000
66	A	101	TRP	0	-0.037	-0.029	8.102	0.154	0.154	0.000	0.000	0.000	0.000
67	A	102	VAL	0	-0.025	-0.005	14.481	-0.849	-0.849	0.000	0.000	0.000	0.000
68	A	103	LEU	0	-0.054	-0.028	16.544	0.471	0.471	0.000	0.000	0.000	0.000
69	A	104	ASP	-1	-0.679	-0.780	19.526	10.700	10.700	0.000	0.000	0.000	0.000
70	A	105	PRO	0	-0.019	-0.001	22.483	0.339	0.339	0.000	0.000	0.000	0.000
71	A	106	ILE	0	-0.020	-0.022	23.405	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.787	-0.877	25.736	10.314	10.314	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.028	0.008	27.486	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	109	THR	0	0.064	0.014	30.565	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	110	VAL	0	-0.004	-0.010	32.598	-0.201	-0.201	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.024	-0.035	32.926	-0.400	-0.400	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.042	0.016	30.342	-0.174	-0.174	0.000	0.000	0.000	0.000
78	A	113	VAL	0	-0.041	-0.026	33.613	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.061	-0.031	36.868	-0.204	-0.204	0.000	0.000	0.000	0.000
80	A	115	GLY	0	-0.033	0.000	36.381	-0.149	-0.149	0.000	0.000	0.000	0.000
81	A	116	ILE	0	-0.016	-0.006	35.727	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	117	PRO	0	-0.050	-0.020	33.099	0.225	0.225	0.000	0.000	0.000	0.000
83	A	118	ALA	0	0.030	-0.007	31.044	0.112	0.112	0.000	0.000	0.000	0.000
84	A	119	TYR	0	0.002	0.007	28.475	-0.222	-0.222	0.000	0.000	0.000	0.000
85	A	120	ALA	0	-0.041	-0.031	24.255	0.111	0.111	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.021	0.048	19.684	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	122	SER	0	-0.034	-0.012	20.079	0.539	0.539	0.000	0.000	0.000	0.000
88	A	123	ILE	0	0.046	0.021	14.011	0.037	0.037	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.009	-0.010	15.543	0.494	0.494	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.011	-0.002	10.741	0.114	0.114	0.000	0.000	0.000	0.000
91	A	126	GLN	0	0.008	-0.011	12.809	0.084	0.084	0.000	0.000	0.000	0.000
92	A	127	VAL	0	0.022	0.002	10.227	0.913	0.913	0.000	0.000	0.000	0.000
93	A	128	GLY	0	0.000	0.001	13.598	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	129	GLY	0	-0.003	0.004	16.832	-0.684	-0.684	0.000	0.000	0.000	0.000
95	A	130	ILE	0	-0.005	0.010	16.039	-0.632	-0.632	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.023	-0.025	15.468	1.011	1.011	0.000	0.000	0.000	0.000
97	A	132	VAL	0	0.013	0.018	9.918	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.007	-0.026	10.948	0.918	0.918	0.000	0.000	0.000	0.000
99	A	134	GLY	0	0.011	0.016	12.899	-0.645	-0.645	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.028	-0.012	14.942	0.307	0.307	0.000	0.000	0.000	0.000
101	A	136	VAL	0	0.017	0.011	16.716	-0.263	-0.263	0.000	0.000	0.000	0.000
102	A	137	ALA	0	-0.019	-0.009	20.229	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.837	-0.925	21.758	10.082	10.082	0.000	0.000	0.000	0.000
104	A	139	VAL	0	0.016	-0.001	24.699	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	140	ALA	0	-0.045	-0.028	26.446	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	141	ALA	0	-0.002	0.012	27.785	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	142	ARG	1	0.880	0.937	25.609	-9.848	-9.848	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.013	0.010	23.883	0.220	0.220	0.000	0.000	0.000	0.000
109	A	144	VAL	0	0.001	-0.010	17.670	0.043	0.043	0.000	0.000	0.000	0.000
110	A	145	TYR	0	0.003	0.014	20.502	0.103	0.103	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.039	-0.073	15.134	0.060	0.060	0.000	0.000	0.000	0.000
112	A	147	ALA	0	-0.015	0.006	15.704	-0.465	-0.465	0.000	0.000	0.000	0.000
113	A	148	ALA	0	0.000	-0.013	11.165	1.071	1.071	0.000	0.000	0.000	0.000
114	A	149	THR	0	0.023	0.023	12.025	-0.548	-0.548	0.000	0.000	0.000	0.000
115	A	150	GLY	0	-0.032	-0.008	12.774	1.570	1.570	0.000	0.000	0.000	0.000
116	A	151	LEU	0	-0.093	-0.050	9.787	0.243	0.243	0.000	0.000	0.000	0.000
117	A	152	GLY	0	0.031	0.030	14.488	-0.312	-0.312	0.000	0.000	0.000	0.000
118	A	153	ALA	0	0.005	-0.007	16.718	0.909	0.909	0.000	0.000	0.000	0.000
119	A	154	HIS	0	-0.047	-0.042	16.372	-0.995	-0.995	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.035	0.029	20.033	0.081	0.081	0.000	0.000	0.000	0.000
121	A	156	THR	0	-0.038	-0.024	18.918	0.134	0.134	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.752	-0.872	21.590	11.282	11.282	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.906	-0.962	24.258	10.585	10.585	0.000	0.000	0.000	0.000
124	A	159	ARG	1	0.865	0.944	26.637	-9.670	-9.670	0.000	0.000	0.000	0.000
125	A	160	GLY	0	0.021	0.014	23.029	0.045	0.045	0.000	0.000	0.000	0.000
126	A	161	ARG	1	0.933	0.966	15.351	-17.814	-17.814	0.000	0.000	0.000	0.000
127	A	162	HIS	1	0.790	0.879	21.683	-12.188	-12.188	0.000	0.000	0.000	0.000
128	A	163	VAL	0	0.028	0.022	21.261	0.434	0.434	0.000	0.000	0.000	0.000
129	A	164	LEU	0	-0.044	-0.010	22.389	-0.613	-0.613	0.000	0.000	0.000	0.000
130	A	165	ARG	1	0.879	0.931	23.854	-11.943	-11.943	0.000	0.000	0.000	0.000
131	A	166	CYS	0	-0.021	0.021	26.610	-0.333	-0.333	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.050	-0.065	29.103	0.022	0.022	0.000	0.000	0.000	0.000
133	A	168	GLY	0	-0.009	-0.022	32.439	0.185	0.185	0.000	0.000	0.000	0.000
134	A	169	VAL	0	-0.054	-0.009	34.732	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	170	ASP	-1	-0.889	-0.941	36.971	8.216	8.216	0.000	0.000	0.000	0.000
136	A	171	GLU	-1	-0.918	-0.964	39.665	7.083	7.083	0.000	0.000	0.000	0.000
137	A	172	LEU	0	0.010	-0.008	39.285	0.076	0.076	0.000	0.000	0.000	0.000
138	A	173	SER	0	0.016	0.006	41.605	0.052	0.052	0.000	0.000	0.000	0.000
139	A	174	MET	0	-0.059	-0.052	42.021	-0.125	-0.125	0.000	0.000	0.000	0.000
140	A	175	ALA	0	0.008	0.019	38.161	0.119	0.119	0.000	0.000	0.000	0.000
141	A	176	LEU	0	-0.078	-0.037	37.286	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	177	LEU	0	0.021	0.011	36.226	0.293	0.293	0.000	0.000	0.000	0.000
143	A	178	GLY	0	0.029	0.018	34.962	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	179	THR	0	-0.037	-0.030	35.582	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.075	0.010	35.089	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	181	PHE	0	-0.121	-0.056	36.104	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	182	GLY	0	0.110	0.074	34.371	0.109	0.109	0.000	0.000	0.000	0.000
148	A	183	TYR	0	-0.036	-0.024	32.999	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	184	SER	0	0.014	0.005	35.345	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	185	VAL	0	0.009	-0.017	38.300	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	186	ARG	1	0.867	0.951	39.486	-7.673	-7.673	0.000	0.000	0.000	0.000
152	A	187	CYS	0	0.005	-0.013	41.337	0.097	0.097	0.000	0.000	0.000	0.000
153	A	188	ARG	1	1.001	0.997	38.300	-7.523	-7.523	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.883	-0.934	43.311	6.203	6.203	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.989	0.991	44.608	-6.738	-6.738	0.000	0.000	0.000	0.000
156	A	191	GLN	0	0.026	0.017	38.749	0.113	0.113	0.000	0.000	0.000	0.000
157	A	192	ALA	0	0.015	0.003	42.719	0.059	0.059	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.929	-0.967	44.880	6.150	6.150	0.000	0.000	0.000	0.000
159	A	194	LEU	0	-0.063	-0.027	40.951	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	195	LEU	0	0.012	-0.012	40.062	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.027	0.018	44.022	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	197	HIS	1	0.847	0.922	46.840	-6.487	-6.487	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.037	0.030	41.515	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	199	VAL	0	-0.015	0.004	44.938	0.033	0.033	0.000	0.000	0.000	0.000
165	A	200	PRO	0	-0.029	-0.012	46.027	0.000	0.000	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.066	-0.032	44.869	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	202	VAL	0	-0.037	-0.007	41.139	0.125	0.125	0.000	0.000	0.000	0.000
168	A	203	ARG	1	0.883	0.972	41.594	-7.465	-7.465	0.000	0.000	0.000	0.000
169	A	204	ASP	-1	-0.851	-0.933	42.638	6.863	6.863	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.036	-0.019	40.307	0.197	0.197	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.877	0.934	37.252	-7.655	-7.655	0.000	0.000	0.000	0.000
172	A	207	ARG	1	0.882	0.951	37.362	-7.593	-7.593	0.000	0.000	0.000	0.000
173	A	208	ILE	0	0.034	0.014	33.083	-0.186	-0.186	0.000	0.000	0.000	0.000
174	A	209	GLY	0	0.021	0.023	34.478	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	210	SER	0	-0.009	-0.015	28.390	0.150	0.150	0.000	0.000	0.000	0.000
176	A	211	ALA	0	0.095	0.064	28.279	0.068	0.068	0.000	0.000	0.000	0.000
177	A	212	ALA	0	0.007	0.010	24.005	0.217	0.217	0.000	0.000	0.000	0.000
178	A	213	LEU	0	0.006	-0.006	25.477	0.305	0.305	0.000	0.000	0.000	0.000
179	A	214	ASP	-1	-0.847	-0.921	27.532	9.332	9.332	0.000	0.000	0.000	0.000
180	A	215	LEU	0	-0.062	-0.030	24.845	0.042	0.042	0.000	0.000	0.000	0.000
181	A	216	CYS	0	-0.019	-0.013	23.629	0.397	0.397	0.000	0.000	0.000	0.000
182	A	217	MET	0	-0.054	-0.021	25.705	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	218	VAL	0	-0.017	0.006	28.472	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	219	ALA	0	-0.011	-0.010	24.162	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	220	ALA	0	-0.055	-0.039	26.277	0.081	0.081	0.000	0.000	0.000	0.000
186	A	221	GLY	0	0.024	0.023	27.842	-0.176	-0.176	0.000	0.000	0.000	0.000
187	A	222	ARG	1	0.846	0.919	29.212	-10.349	-10.349	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.022	-0.011	32.079	-0.318	-0.318	0.000	0.000	0.000	0.000
189	A	224	ASP	-1	-0.733	-0.818	32.642	8.807	8.807	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.020	-0.020	32.815	0.183	0.183	0.000	0.000	0.000	0.000
191	A	226	TYR	0	-0.057	-0.070	29.482	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	227	TYR	0	-0.036	-0.019	32.844	0.053	0.053	0.000	0.000	0.000	0.000
193	A	228	GLU	-1	-0.823	-0.893	32.377	8.996	8.996	0.000	0.000	0.000	0.000
194	A	229	HIS	0	-0.027	-0.005	33.379	0.202	0.202	0.000	0.000	0.000	0.000
195	A	230	GLY	0	-0.016	-0.014	33.402	-0.182	-0.182	0.000	0.000	0.000	0.000
196	A	231	VAL	0	0.007	-0.005	27.654	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	232	GLN	0	0.040	0.024	27.113	0.390	0.390	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.056	0.012	21.870	0.141	0.141	0.000	0.000	0.000	0.000
199	A	234	TRP	0	0.055	0.011	21.698	0.548	0.548	0.000	0.000	0.000	0.000
200	A	235	ASH	0	-0.091	-0.103	22.455	0.075	0.075	0.000	0.000	0.000	0.000
201	A	236	CYS	0	-0.077	-0.032	24.227	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	237	ALA	0	-0.011	0.008	19.286	0.275	0.275	0.000	0.000	0.000	0.000
203	A	238	ALA	0	0.027	0.003	18.119	0.458	0.458	0.000	0.000	0.000	0.000
204	A	239	GLY	0	0.064	0.019	19.045	0.264	0.264	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.008	0.009	22.196	-0.142	-0.142	0.000	0.000	0.000	0.000
206	A	241	LEU	0	-0.032	0.005	14.996	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	242	ILE	0	-0.002	-0.002	18.812	0.122	0.122	0.000	0.000	0.000	0.000
208	A	243	ALA	0	0.042	0.008	20.567	-0.137	-0.137	0.000	0.000	0.000	0.000
209	A	244	ALA	0	-0.013	0.001	20.997	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	245	GLU	-1	-0.857	-0.948	17.013	16.839	16.839	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.032	0.005	20.362	0.084	0.084	0.000	0.000	0.000	0.000
212	A	247	GLY	0	-0.064	-0.048	23.457	-0.552	-0.552	0.000	0.000	0.000	0.000
213	A	248	ALA	0	0.003	0.010	25.376	-0.445	-0.445	0.000	0.000	0.000	0.000
214	A	249	ARG	1	0.867	0.937	26.116	-9.365	-9.365	0.000	0.000	0.000	0.000
215	A	250	VAL	0	-0.002	-0.013	24.966	-0.235	-0.235	0.000	0.000	0.000	0.000
216	A	251	LEU	0	-0.046	-0.016	26.682	0.225	0.225	0.000	0.000	0.000	0.000
217	A	252	LEU	0	0.007	-0.005	23.927	-0.198	-0.198	0.000	0.000	0.000	0.000
218	A	253	SER	0	0.075	0.054	27.954	0.086	0.086	0.000	0.000	0.000	0.000
219	A	254	THR	0	-0.030	-0.047	30.285	0.178	0.178	0.000	0.000	0.000	0.000
220	A	255	PRO	0	-0.012	0.019	32.814	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.855	0.925	28.510	-10.251	-10.251	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.014	0.024	35.840	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	258	GLY	0	-0.016	-0.007	38.763	-0.165	-0.165	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.013	-0.001	35.995	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	260	ALA	0	0.035	0.009	31.213	0.082	0.082	0.000	0.000	0.000	0.000
226	A	261	GLY	0	0.019	0.030	30.180	0.338	0.338	0.000	0.000	0.000	0.000
227	A	262	LEU	0	0.016	-0.017	26.055	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	263	VAL	0	-0.013	0.018	30.515	-0.199	-0.199	0.000	0.000	0.000	0.000
229	A	264	VAL	0	0.010	0.007	28.111	0.303	0.303	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.019	0.004	30.360	-0.358	-0.358	0.000	0.000	0.000	0.000
231	A	266	ALA	0	0.001	-0.001	28.323	0.389	0.389	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.025	0.013	29.920	-0.303	-0.303	0.000	0.000	0.000	0.000
233	A	268	ALA	0	0.093	0.052	30.489	0.354	0.354	0.000	0.000	0.000	0.000
234	A	269	PRO	0	-0.014	-0.020	29.790	-0.229	-0.229	0.000	0.000	0.000	0.000
235	A	270	GLY	0	-0.004	0.001	31.988	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	271	ILE	0	0.038	0.050	34.996	-0.219	-0.219	0.000	0.000	0.000	0.000
237	A	272	ALA	0	-0.050	-0.022	32.745	-0.084	-0.084	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.839	-0.924	34.812	8.680	8.680	0.000	0.000	0.000	0.000
239	A	274	GLU	-1	-0.869	-0.947	37.259	7.236	7.236	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.007	0.006	35.242	-0.164	-0.164	0.000	0.000	0.000	0.000
241	A	276	LEU	0	0.010	-0.033	33.469	-0.082	-0.082	0.000	0.000	0.000	0.000
242	A	277	ALA	0	0.024	0.018	37.886	-0.130	-0.130	0.000	0.000	0.000	0.000
243	A	278	ALA	0	-0.002	-0.004	41.388	-0.165	-0.165	0.000	0.000	0.000	0.000
244	A	279	LEU	0	-0.003	-0.007	37.040	-0.120	-0.120	0.000	0.000	0.000	0.000
245	A	280	GLN	0	0.000	-0.001	38.756	0.027	0.027	0.000	0.000	0.000	0.000
246	A	281	ARG	1	0.888	0.962	41.743	-6.607	-6.607	0.000	0.000	0.000	0.000
247	A	282	PHE	0	-0.055	-0.039	44.188	-0.249	-0.249	0.000	0.000	0.000	0.000
248	A	283	ASN	0	-0.020	-0.005	42.480	0.012	0.012	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.040	0.008	40.092	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	285	LEU	0	-0.036	0.024	34.414	0.231	0.231	0.000	0.000	0.000	0.000
251	A	286	GLU	-1	-0.940	-0.975	35.739	7.997	7.997	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)