FMO DATABASE

FMODB ID: 4998N

Calculation Name: 4XY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XY3

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJD9

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2686124.344243
FMO2-HF: Nuclear repulsion	2590999.906955
FMO2-HF: Total energy	-95124.437288
FMO2-MP2: Total energy	-95402.075917

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:THR)

Summations of interaction energy for fragment #1(A:8:THR)

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.
-46.622	-45.681	22.553	-12.269	-11.226	-0.123

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.068

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	ASP	-1	-0.817	-0.876	3.672	-0.528	1.290	-0.016	-0.844	-0.958	-0.001
4	A	11	GLN	0	-0.055	-0.051	5.329	-0.125	-0.106	-0.001	0.000	-0.018	0.000
5	A	12	GLN	0	-0.048	-0.031	8.710	0.100	0.100	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.792	-0.900	6.816	-3.069	-3.069	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.020	0.006	7.288	0.126	0.126	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.012	-0.002	10.804	0.134	0.134	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.021	-0.004	12.432	0.171	0.171	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.814	0.893	11.688	1.486	1.486	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.014	0.004	14.444	0.065	0.065	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.003	-0.006	16.739	0.078	0.078	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.818	-0.880	16.280	-0.834	-0.834	0.000	0.000	0.000	0.000
14	A	21	VAL	0	0.011	0.013	18.323	0.038	0.038	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.818	-0.899	20.082	-0.279	-0.279	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.022	0.009	22.446	0.043	0.043	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.005	-0.005	24.390	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	25	MET	0	-0.011	0.011	25.579	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	26	ALA	0	0.000	0.003	28.838	0.019	0.019	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.893	-0.938	32.260	-0.218	-0.218	0.000	0.000	0.000	0.000
21	A	28	PRO	0	-0.040	-0.017	34.991	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	PRO	0	-0.002	0.011	37.421	0.010	0.010	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.014	-0.010	41.056	0.000	0.000	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.842	-0.901	43.487	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.007	-0.008	46.175	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.030	0.008	48.101	0.004	0.004	0.000	0.000	0.000	0.000
27	A	34	ILE	0	0.000	-0.010	51.023	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.012	-0.030	54.850	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.004	0.013	55.964	0.002	0.002	0.000	0.000	0.000	0.000
30	A	37	CYS	0	-0.089	-0.022	58.498	0.003	0.003	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.776	-0.876	61.352	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.005	0.001	62.312	0.002	0.002	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.003	-0.011	61.207	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.076	0.045	58.771	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.002	0.013	57.137	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.813	0.896	56.372	0.075	0.075	0.000	0.000	0.000	0.000
37	A	44	ASN	0	-0.019	-0.017	55.679	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.039	0.027	52.731	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.018	0.007	51.421	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.026	0.003	51.095	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	48	GLN	0	0.022	0.012	47.315	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.015	0.013	46.734	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.013	0.011	46.211	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.011	-0.001	45.973	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.028	-0.029	43.297	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.004	-0.007	41.779	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.818	-0.894	41.276	-0.145	-0.145	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.002	-0.016	40.244	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	MET	0	-0.032	-0.017	35.825	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.747	0.838	36.529	0.140	0.140	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.902	-0.946	36.668	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.067	-0.068	34.069	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.014	-0.008	31.900	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.007	0.016	31.598	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.010	-0.010	31.811	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.028	-0.001	28.435	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.025	-0.006	27.020	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.901	0.945	26.926	0.187	0.187	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.772	-0.870	24.551	-0.290	-0.290	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.940	0.983	22.547	0.365	0.365	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.026	0.025	22.012	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.793	0.884	22.842	0.230	0.230	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.039	0.019	16.825	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.037	0.028	18.125	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	72	THR	0	-0.035	-0.032	18.238	0.005	0.005	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.030	-0.021	17.959	0.042	0.042	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.050	0.023	12.681	0.021	0.021	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.787	0.851	14.306	0.351	0.351	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.097	-0.046	16.351	0.132	0.132	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.027	0.011	10.956	0.108	0.108	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.038	0.016	11.410	0.128	0.128	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.921	0.967	12.463	0.139	0.139	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.043	-0.005	12.365	0.091	0.091	0.000	0.000	0.000	0.000
74	A	81	TYR	0	0.035	0.032	6.918	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	115	GLU	-1	-0.980	-0.999	36.159	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	116	LEU	0	0.019	0.021	34.110	0.003	0.003	0.000	0.000	0.000	0.000
77	A	117	THR	0	-0.011	-0.014	38.102	0.002	0.002	0.000	0.000	0.000	0.000
78	A	118	ASP	-1	-0.841	-0.888	40.131	-0.166	-0.166	0.000	0.000	0.000	0.000
79	A	119	THR	0	-0.036	-0.033	41.645	0.006	0.006	0.000	0.000	0.000	0.000
80	A	120	PRO	0	-0.009	0.002	43.753	0.002	0.002	0.000	0.000	0.000	0.000
81	A	121	ARG	1	0.851	0.889	47.535	0.123	0.123	0.000	0.000	0.000	0.000
82	A	122	VAL	0	-0.034	-0.007	49.875	0.005	0.005	0.000	0.000	0.000	0.000
83	A	123	ALA	0	-0.025	-0.010	53.044	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	THR	0	0.021	-0.003	55.680	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	125	ALA	0	-0.032	-0.012	58.398	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	GLY	0	0.022	0.018	61.597	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	127	GLU	-1	-0.892	-0.956	62.499	-0.074	-0.074	0.000	0.000	0.000	0.000
88	A	128	PRO	0	-0.055	-0.029	64.590	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	ASN	0	-0.039	-0.010	65.876	0.002	0.002	0.000	0.000	0.000	0.000
90	A	130	PHE	0	0.022	0.013	67.992	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	MET	0	0.019	0.046	67.764	0.002	0.002	0.000	0.000	0.000	0.000
92	A	132	ASP	-1	-0.783	-0.902	73.075	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	133	LEU	0	0.055	0.025	73.904	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.837	0.909	73.664	0.052	0.052	0.000	0.000	0.000	0.000
95	A	135	GLU	-1	-0.769	-0.881	71.793	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.007	0.005	69.925	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.028	0.013	69.076	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	138	ARG	1	0.838	0.910	69.589	0.062	0.062	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.739	0.850	66.366	0.066	0.066	0.000	0.000	0.000	0.000
100	A	140	LEU	0	0.028	0.010	63.909	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	141	GLU	-1	-0.808	-0.916	64.950	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	142	THR	0	-0.055	-0.021	66.022	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	GLY	0	0.026	-0.004	62.045	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.751	-0.846	56.116	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	145	GLN	0	-0.037	-0.010	58.884	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	GLY	0	0.019	0.002	55.541	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.044	-0.006	53.957	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	148	SER	0	0.016	-0.020	52.077	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	149	LEU	0	-0.024	-0.006	50.440	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	150	ALA	0	0.006	-0.003	49.260	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	151	HIS	0	-0.060	-0.036	47.506	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	152	PHE	0	0.052	0.021	45.015	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.037	-0.025	44.639	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.908	-0.935	43.658	-0.181	-0.181	0.000	0.000	0.000	0.000
115	A	155	GLY	0	0.072	0.030	42.209	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	156	TRP	0	-0.006	-0.017	37.508	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	157	ASN	0	-0.025	-0.009	38.867	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	158	THR	0	0.006	-0.012	38.173	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	159	PHE	0	0.012	0.019	33.633	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	160	ASN	0	-0.043	-0.035	34.444	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	161	LEU	0	-0.051	-0.017	33.437	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	162	THR	0	-0.025	-0.017	32.326	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.009	0.002	29.367	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	164	GLN	0	-0.074	-0.046	28.550	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	165	GLY	0	0.024	0.019	27.341	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	166	ASP	-1	-0.865	-0.910	24.901	-0.470	-0.470	0.000	0.000	0.000	0.000
127	A	167	VAL	0	0.023	-0.008	22.902	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.924	0.963	18.346	0.578	0.578	0.000	0.000	0.000	0.000
129	A	169	ARG	1	0.789	0.865	17.909	0.357	0.357	0.000	0.000	0.000	0.000
130	A	170	PHE	0	-0.033	-0.006	17.572	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	171	ARG	1	0.793	0.883	13.333	1.152	1.152	0.000	0.000	0.000	0.000
132	A	172	GLY	0	0.086	0.042	11.796	0.053	0.053	0.000	0.000	0.000	0.000
133	A	173	PHE	0	-0.061	-0.051	7.252	0.506	0.506	0.000	0.000	0.000	0.000
134	A	174	ASP	-1	-0.961	-0.969	6.919	-2.405	-2.405	0.000	0.000	0.000	0.000
135	A	175	ASN	0	-0.084	-0.044	2.929	-1.013	-0.455	0.177	-0.142	-0.593	0.001
136	A	176	TRP	0	-0.017	-0.024	2.611	-1.721	-0.328	1.167	-1.022	-1.538	-0.014
137	A	177	GLU	-1	-0.789	-0.887	1.661	-41.551	-44.451	21.227	-10.245	-8.082	-0.109
138	A	178	GLY	0	0.008	0.003	4.219	1.428	1.481	-0.001	-0.016	-0.037	0.000
139	A	179	ASP	-1	-0.907	-0.945	6.317	-0.581	-0.581	0.000	0.000	0.000	0.000
140	A	180	ALA	0	-0.016	-0.015	7.874	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	181	ALA	0	0.057	0.050	6.356	0.194	0.194	0.000	0.000	0.000	0.000
142	A	182	THR	0	0.025	-0.013	8.439	0.197	0.197	0.000	0.000	0.000	0.000
143	A	183	ALA	0	-0.040	-0.018	10.591	0.229	0.229	0.000	0.000	0.000	0.000
144	A	184	CYS	0	-0.061	-0.029	11.480	0.217	0.217	0.000	0.000	0.000	0.000
145	A	185	GLU	-1	-0.846	-0.921	10.033	-2.453	-2.453	0.000	0.000	0.000	0.000
146	A	186	ALA	0	0.023	0.013	13.364	0.154	0.154	0.000	0.000	0.000	0.000
147	A	187	SER	0	-0.049	-0.004	16.274	0.119	0.119	0.000	0.000	0.000	0.000
148	A	188	LEU	0	0.008	-0.002	13.732	0.092	0.092	0.000	0.000	0.000	0.000
149	A	189	ASP	-1	-0.775	-0.850	17.341	-0.717	-0.717	0.000	0.000	0.000	0.000
150	A	190	GLN	0	-0.022	-0.024	19.031	0.130	0.130	0.000	0.000	0.000	0.000
151	A	191	GLN	0	-0.011	-0.013	21.291	0.032	0.032	0.000	0.000	0.000	0.000
152	A	192	ARG	1	0.849	0.909	19.970	0.758	0.758	0.000	0.000	0.000	0.000
153	A	193	GLN	0	-0.077	-0.055	21.833	0.091	0.091	0.000	0.000	0.000	0.000
154	A	194	TRP	0	-0.026	-0.022	25.127	0.027	0.027	0.000	0.000	0.000	0.000
155	A	195	ILE	0	0.022	0.010	25.456	0.033	0.033	0.000	0.000	0.000	0.000
156	A	196	LEU	0	0.014	0.006	25.127	0.026	0.026	0.000	0.000	0.000	0.000
157	A	197	HIS	0	-0.016	-0.006	28.783	0.026	0.026	0.000	0.000	0.000	0.000
158	A	198	MET	0	0.032	0.021	30.836	0.027	0.027	0.000	0.000	0.000	0.000
159	A	199	ALA	0	0.012	0.030	31.541	0.021	0.021	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.975	0.980	33.045	0.292	0.292	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.008	-0.012	34.563	0.018	0.018	0.000	0.000	0.000	0.000
162	A	202	SER	0	0.007	0.000	35.805	0.019	0.019	0.000	0.000	0.000	0.000
163	A	203	ALA	0	0.006	0.001	37.219	0.013	0.013	0.000	0.000	0.000	0.000
164	A	204	ALA	0	-0.060	-0.024	39.064	0.010	0.010	0.000	0.000	0.000	0.000
165	A	205	MET	0	0.027	0.021	40.351	0.013	0.013	0.000	0.000	0.000	0.000
166	A	206	ALA	0	0.010	0.010	42.086	0.010	0.010	0.000	0.000	0.000	0.000
167	A	207	LYS	1	0.894	0.938	41.053	0.210	0.210	0.000	0.000	0.000	0.000
168	A	208	GLN	0	-0.014	-0.013	45.273	0.007	0.007	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.036	0.030	47.112	0.008	0.008	0.000	0.000	0.000	0.000
170	A	210	GLN	0	0.001	-0.011	46.484	0.000	0.000	0.000	0.000	0.000	0.000
171	A	211	TYR	0	-0.042	-0.009	49.525	0.006	0.006	0.000	0.000	0.000	0.000
172	A	212	VAL	0	0.049	0.020	51.330	0.006	0.006	0.000	0.000	0.000	0.000
173	A	213	ALA	0	0.023	0.015	52.966	0.006	0.006	0.000	0.000	0.000	0.000
174	A	214	GLN	0	-0.021	-0.019	51.249	0.001	0.001	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.011	0.007	55.370	0.004	0.004	0.000	0.000	0.000	0.000
176	A	216	HIS	0	0.006	0.015	57.305	0.003	0.003	0.000	0.000	0.000	0.000
177	A	217	VAL	0	0.000	-0.004	58.118	0.004	0.004	0.000	0.000	0.000	0.000
178	A	218	TRP	0	-0.037	-0.015	59.587	0.003	0.003	0.000	0.000	0.000	0.000
179	A	219	ALA	0	0.033	0.003	61.367	0.004	0.004	0.000	0.000	0.000	0.000
180	A	220	ARG	1	0.820	0.884	63.197	0.083	0.083	0.000	0.000	0.000	0.000
181	A	221	ARG	1	0.841	0.927	62.292	0.092	0.092	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.797	-0.873	64.890	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	223	HIS	0	-0.010	0.009	67.505	0.003	0.003	0.000	0.000	0.000	0.000
184	A	224	PRO	0	-0.056	-0.021	69.384	0.000	0.000	0.000	0.000	0.000	0.000
185	A	225	THR	0	0.024	0.004	71.396	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	226	TYR	0	-0.003	-0.013	72.808	0.002	0.002	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.960	-0.979	74.717	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	228	ASP	-1	-0.829	-0.893	75.710	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	229	ILE	0	-0.039	-0.014	74.364	0.002	0.002	0.000	0.000	0.000	0.000
190	A	230	VAL	0	0.006	0.001	78.507	0.002	0.002	0.000	0.000	0.000	0.000
191	A	231	GLY	0	0.004	0.008	80.514	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	-0.018	-0.004	80.654	0.002	0.002	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.788	-0.873	81.098	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	234	ARG	1	0.789	0.858	84.503	0.046	0.046	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.003	0.003	85.758	0.001	0.001	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.015	-0.001	86.929	0.002	0.002	0.000	0.000	0.000	0.000
197	A	237	ALA	0	-0.030	-0.008	88.581	0.001	0.001	0.000	0.000	0.000	0.000
198	A	238	GLU	-1	-0.814	-0.873	90.390	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	239	ASN	0	0.004	0.017	90.814	0.002	0.002	0.000	0.000	0.000	0.000
200	A	240	PRO	0	0.002	-0.012	93.373	0.000	0.000	0.000	0.000	0.000	0.000
201	A	241	SER	0	-0.017	-0.020	95.347	0.000	0.000	0.000	0.000	0.000	0.000
202	A	242	ALA	0	0.026	0.018	91.852	0.000	0.000	0.000	0.000	0.000	0.000
203	A	243	ARG	1	0.822	0.908	90.634	0.040	0.040	0.000	0.000	0.000	0.000
204	A	244	ASP	-1	-0.931	-0.961	90.035	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	245	GLN	0	0.016	-0.002	89.420	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	246	ILE	0	-0.017	-0.004	85.913	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	247	LEU	0	-0.006	0.004	85.308	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	248	PRO	0	-0.004	-0.011	83.801	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	249	VAL	0	0.013	0.016	80.979	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	250	TYR	0	-0.031	-0.034	80.082	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.032	0.027	79.308	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	252	GLU	-1	-0.892	-0.952	76.920	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	253	TYR	0	-0.046	-0.039	75.597	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	254	GLN	0	0.016	-0.001	74.528	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	255	GLN	0	0.028	0.025	73.611	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	256	ARG	1	0.840	0.913	71.115	0.066	0.066	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.036	-0.027	69.762	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.903	-0.955	68.998	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	259	LYS	1	0.873	0.946	66.518	0.077	0.077	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.032	-0.013	64.498	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.009	-0.006	64.114	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	262	THR	0	-0.006	-0.021	63.858	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.807	-0.889	60.243	-0.101	-0.101	0.000	0.000	0.000	0.000
224	A	264	TYR	0	-0.012	-0.038	58.477	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	265	ASN	0	-0.021	-0.021	58.885	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.058	-0.032	58.101	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.789	0.886	55.156	0.101	0.101	0.000	0.000	0.000	0.000
228	A	268	ALA	0	0.007	0.006	54.210	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	269	ALA	0	0.004	0.010	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.063	-0.024	49.036	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	271	GLU	-1	-0.810	-0.871	45.761	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.015	-0.002	44.806	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	273	VAL	0	-0.014	-0.002	39.568	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	274	ASN	0	-0.021	-0.007	40.207	0.005	0.005	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.021	0.017	35.256	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	276	PRO	0	0.002	0.013	31.840	0.006	0.006	0.000	0.000	0.000	0.000
237	A	277	LYS	1	0.923	0.953	32.238	0.169	0.169	0.000	0.000	0.000	0.000
238	A	278	PRO	0	-0.001	0.011	27.806	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.017	-0.001	24.262	0.018	0.018	0.000	0.000	0.000	0.000
240	A	280	PRO	0	-0.032	-0.033	24.247	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	281	ALA	0	0.007	0.015	21.112	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	282	ILE	0	0.024	0.015	15.100	0.019	0.019	0.000	0.000	0.000	0.000
243	A	283	LYS	1	0.905	0.976	17.562	0.185	0.185	0.000	0.000	0.000	0.000

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