FMO DATABASE

FMODB ID: 39LRL

Calculation Name: 1FOT-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 1FOT

Chain ID: A

ChEMBL ID:

UniProt ID: P06244

Base Structure: X-ray

Registration Date: 2023-09-19

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	300
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4706249.558221
FMO2-HF: Nuclear repulsion	4583033.407407
FMO2-HF: Total energy	-123216.150814
FMO2-MP2: Total energy	-123578.365979

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:82:TYR)

Summations of interaction energy for fragment #1(A:82:TYR)

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.
-17.387	-2.946	6.886	-7.338	-13.987	-0.029

Interaction energy analysis for fragmet #1(A:82:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.019

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	84	LEU	0	0.059	0.021	3.785	-1.291	0.999	-0.035	-1.111	-1.144	0.004
4	A	85	GLN	0	-0.008	0.008	6.644	0.187	0.187	0.000	0.000	0.000	0.000
5	A	86	ASP	-1	-0.811	-0.910	2.564	-3.540	0.260	1.425	-2.530	-2.694	-0.027
6	A	87	PHE	0	-0.034	-0.026	2.554	-3.085	-1.829	4.034	-1.079	-4.211	0.007
7	A	88	GLN	0	-0.046	-0.026	6.881	0.002	0.002	0.000	0.000	0.000	0.000
8	A	89	ILE	0	0.022	0.011	10.603	0.064	0.064	0.000	0.000	0.000	0.000
9	A	90	LEU	0	-0.046	-0.013	12.559	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	91	ARG	1	0.984	0.979	15.464	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	92	THR	0	-0.023	-0.002	16.415	0.008	0.008	0.000	0.000	0.000	0.000
12	A	93	LEU	0	-0.047	-0.027	15.624	0.008	0.008	0.000	0.000	0.000	0.000
13	A	94	GLY	0	0.053	0.024	18.474	0.005	0.005	0.000	0.000	0.000	0.000
14	A	95	THR	0	-0.045	-0.033	18.885	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	96	GLY	0	0.046	0.035	19.341	0.009	0.009	0.000	0.000	0.000	0.000
16	A	97	SER	0	0.013	-0.001	20.462	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	98	PHE	0	0.028	0.004	18.058	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	99	GLY	0	0.037	0.029	17.287	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	100	ARG	1	0.873	0.954	15.529	0.170	0.170	0.000	0.000	0.000	0.000
20	A	101	VAL	0	0.066	0.006	13.854	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	102	HIS	0	0.032	0.060	11.995	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	103	LEU	0	0.036	0.041	12.720	0.062	0.062	0.000	0.000	0.000	0.000
23	A	104	ILE	0	-0.017	-0.009	6.710	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	105	ARG	1	0.942	1.010	9.225	0.163	0.163	0.000	0.000	0.000	0.000
25	A	106	SER	0	-0.002	-0.002	3.912	-0.277	-0.116	-0.001	-0.016	-0.144	0.000
26	A	107	ARG	1	0.833	0.902	6.098	0.488	0.488	0.000	0.000	0.000	0.000
27	A	108	HIS	0	0.035	0.015	4.474	-0.093	0.053	-0.001	-0.005	-0.140	0.000
28	A	109	ASN	0	0.005	-0.018	3.847	0.601	0.702	-0.001	-0.007	-0.093	0.000
29	A	110	GLY	0	0.025	0.005	8.092	0.137	0.137	0.000	0.000	0.000	0.000
30	A	111	ARG	1	0.950	0.991	5.134	-0.393	-0.393	0.000	0.000	0.000	0.000
31	A	112	TYR	0	-0.006	-0.014	7.878	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	113	TYR	0	0.001	-0.001	3.864	-0.667	-0.212	0.002	-0.080	-0.378	0.000
33	A	114	ALA	0	0.020	0.003	8.845	-0.199	-0.199	0.000	0.000	0.000	0.000
34	A	115	MET	0	-0.050	-0.022	7.653	0.013	0.013	0.000	0.000	0.000	0.000
35	A	116	LYS	1	0.976	1.016	9.913	0.019	0.019	0.000	0.000	0.000	0.000
36	A	117	VAL	0	0.000	-0.001	10.849	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	118	LEU	0	-0.011	-0.004	12.621	0.052	0.052	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.932	0.967	14.650	0.178	0.178	0.000	0.000	0.000	0.000
39	A	120	LYS	1	0.837	0.927	13.683	0.587	0.587	0.000	0.000	0.000	0.000
40	A	121	GLU	-1	-0.902	-0.972	17.975	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	122	ILE	0	0.016	0.015	20.795	0.016	0.016	0.000	0.000	0.000	0.000
42	A	123	VAL	0	0.007	0.020	17.444	0.016	0.016	0.000	0.000	0.000	0.000
43	A	124	VAL	0	0.058	0.033	20.794	0.015	0.015	0.000	0.000	0.000	0.000
44	A	125	ARG	1	0.935	0.993	23.212	0.137	0.137	0.000	0.000	0.000	0.000
45	A	126	LEU	0	-0.069	-0.059	24.073	0.015	0.015	0.000	0.000	0.000	0.000
46	A	127	LYS	1	0.891	0.945	25.840	0.130	0.130	0.000	0.000	0.000	0.000
47	A	128	GLN	0	0.044	0.016	21.879	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	129	VAL	0	0.045	0.036	19.280	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	130	GLU	-1	-0.882	-0.943	19.342	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	131	HIS	0	0.031	0.023	19.711	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	132	THR	0	-0.038	-0.029	15.406	0.003	0.003	0.000	0.000	0.000	0.000
52	A	133	ASN	0	-0.070	-0.054	15.297	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	134	ASP	-1	-0.871	-0.941	15.462	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	135	GLU	-1	-0.889	-0.942	15.075	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	136	ARG	1	0.888	0.956	10.023	0.647	0.647	0.000	0.000	0.000	0.000
56	A	137	LEU	0	-0.004	0.001	12.016	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	138	MET	0	0.053	0.031	14.033	0.027	0.027	0.000	0.000	0.000	0.000
58	A	139	LEU	0	0.011	-0.013	11.041	0.037	0.037	0.000	0.000	0.000	0.000
59	A	140	SER	0	-0.108	-0.054	9.520	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	141	ILE	0	-0.071	-0.022	11.375	0.042	0.042	0.000	0.000	0.000	0.000
61	A	142	VAL	0	-0.042	-0.001	13.387	0.037	0.037	0.000	0.000	0.000	0.000
62	A	143	THR	0	-0.036	-0.031	12.356	0.056	0.056	0.000	0.000	0.000	0.000
63	A	144	HIS	0	0.066	0.024	13.926	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	145	PRO	0	-0.037	-0.014	15.346	0.038	0.038	0.000	0.000	0.000	0.000
65	A	146	PHE	0	0.013	-0.006	16.514	0.029	0.029	0.000	0.000	0.000	0.000
66	A	147	ILE	0	0.006	0.042	14.380	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	148	ILE	0	-0.029	-0.007	12.032	0.060	0.060	0.000	0.000	0.000	0.000
68	A	149	ARG	1	0.989	0.997	7.115	-0.698	-0.698	0.000	0.000	0.000	0.000
69	A	150	MET	0	0.000	0.000	6.921	0.133	0.133	0.000	0.000	0.000	0.000
70	A	151	TRP	0	-0.097	-0.054	2.537	-0.901	0.215	0.520	-0.411	-1.226	0.002
71	A	152	GLY	0	0.030	0.014	2.648	-5.321	-2.739	0.738	-1.478	-1.841	-0.016
72	A	153	THR	0	-0.028	-0.031	3.671	1.078	1.269	-0.002	0.062	-0.250	0.000
73	A	154	PHE	0	-0.006	-0.034	2.941	-2.472	-1.321	0.146	-0.347	-0.949	-0.002
74	A	155	GLN	0	-0.010	-0.015	6.040	0.590	0.590	0.000	0.000	0.000	0.000
75	A	156	ASP	-1	-0.746	-0.827	9.263	-0.649	-0.649	0.000	0.000	0.000	0.000
76	A	157	ALA	0	-0.013	0.033	11.671	0.020	0.020	0.000	0.000	0.000	0.000
77	A	158	GLN	0	-0.032	-0.033	14.554	0.058	0.058	0.000	0.000	0.000	0.000
78	A	159	GLN	0	-0.060	-0.043	12.895	0.112	0.112	0.000	0.000	0.000	0.000
79	A	160	ILE	0	0.000	0.020	10.434	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	161	PHE	0	-0.028	-0.027	6.476	0.183	0.183	0.000	0.000	0.000	0.000
81	A	162	MET	0	0.008	0.005	7.426	-0.226	-0.226	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.027	0.002	3.366	-1.182	0.010	0.061	-0.336	-0.917	0.003
83	A	164	MET	0	0.000	-0.018	6.606	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	165	ASP	-1	-0.798	-0.910	8.486	0.907	0.907	0.000	0.000	0.000	0.000
85	A	166	TYR	0	-0.079	-0.041	10.256	-0.109	-0.109	0.000	0.000	0.000	0.000
86	A	167	ILE	0	-0.028	-0.022	12.419	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	168	GLU	-1	-0.931	-0.995	15.848	0.133	0.133	0.000	0.000	0.000	0.000
88	A	169	GLY	0	0.044	0.020	18.297	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	170	GLY	0	-0.014	0.022	20.993	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	171	GLU	-1	-0.829	-0.931	22.228	0.037	0.037	0.000	0.000	0.000	0.000
91	A	172	LEU	0	0.005	-0.029	24.166	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	173	PHE	0	0.014	0.022	26.746	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	174	SER	0	0.019	-0.008	27.964	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	175	LEU	0	-0.070	-0.017	28.128	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	176	LEU	0	0.022	0.009	30.102	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	177	ARG	1	0.944	0.976	32.678	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	178	LYS	1	0.907	0.964	31.179	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	179	SER	0	-0.175	-0.092	34.166	0.001	0.001	0.000	0.000	0.000	0.000
99	A	180	GLN	0	0.034	-0.002	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	181	ARG	1	0.906	0.999	37.240	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	182	PHE	0	0.082	0.025	30.400	0.002	0.002	0.000	0.000	0.000	0.000
102	A	183	PRO	0	-0.046	-0.027	36.151	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	184	ASN	0	0.069	0.009	36.601	0.001	0.001	0.000	0.000	0.000	0.000
104	A	185	PRO	0	0.034	0.018	35.806	0.001	0.001	0.000	0.000	0.000	0.000
105	A	186	VAL	0	0.061	0.049	31.581	0.003	0.003	0.000	0.000	0.000	0.000
106	A	187	ALA	0	0.028	0.001	31.711	0.004	0.004	0.000	0.000	0.000	0.000
107	A	188	LYS	1	0.867	0.949	32.087	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	189	PHE	0	-0.013	-0.008	25.910	0.001	0.001	0.000	0.000	0.000	0.000
109	A	190	TYR	0	0.066	0.012	26.420	0.001	0.001	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.019	0.003	27.403	0.002	0.002	0.000	0.000	0.000	0.000
111	A	192	ALA	0	0.027	0.010	28.880	0.000	0.000	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.774	-0.918	23.708	0.121	0.121	0.000	0.000	0.000	0.000
113	A	194	VAL	0	-0.010	-0.007	24.225	0.004	0.004	0.000	0.000	0.000	0.000
114	A	195	CYS	0	-0.049	-0.009	25.475	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	196	LEU	0	0.042	0.017	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	197	ALA	0	-0.014	0.004	20.843	0.001	0.001	0.000	0.000	0.000	0.000
117	A	198	LEU	0	0.008	-0.002	22.282	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	199	GLU	-1	-0.871	-0.942	24.892	0.058	0.058	0.000	0.000	0.000	0.000
119	A	200	TYR	0	-0.039	-0.015	17.153	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	201	LEU	0	-0.012	-0.004	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	202	HIS	0	0.014	-0.027	22.285	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	203	SER	0	-0.127	-0.034	23.619	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	204	LYS	1	0.890	0.934	18.237	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.867	-0.937	23.962	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	206	ILE	0	-0.039	-0.009	19.653	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	207	ILE	0	-0.031	-0.011	23.724	0.012	0.012	0.000	0.000	0.000	0.000
127	A	208	TYR	0	-0.036	-0.051	20.219	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	209	ARG	1	0.750	0.815	23.959	0.045	0.045	0.000	0.000	0.000	0.000
129	A	210	ASP	-1	-0.788	-0.882	24.317	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	211	LEU	0	-0.032	-0.019	25.086	0.006	0.006	0.000	0.000	0.000	0.000
131	A	212	LYS	1	0.890	0.977	25.666	0.010	0.010	0.000	0.000	0.000	0.000
132	A	213	PRO	0	-0.008	-0.016	26.413	0.008	0.008	0.000	0.000	0.000	0.000
133	A	214	GLU	-1	-0.911	-0.980	25.876	0.011	0.011	0.000	0.000	0.000	0.000
134	A	215	ASN	0	-0.042	-0.001	21.776	0.003	0.003	0.000	0.000	0.000	0.000
135	A	216	ILE	0	-0.023	-0.001	21.141	0.014	0.014	0.000	0.000	0.000	0.000
136	A	217	LEU	0	-0.016	-0.003	17.530	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	218	LEU	0	0.007	0.003	20.866	0.006	0.006	0.000	0.000	0.000	0.000
138	A	219	ASP	-1	-0.899	-0.945	17.133	0.214	0.214	0.000	0.000	0.000	0.000
139	A	220	LYS	1	0.966	0.958	14.916	-0.231	-0.231	0.000	0.000	0.000	0.000
140	A	221	ASN	0	0.063	0.016	18.450	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	222	GLY	0	0.015	0.003	21.722	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	223	HIS	0	-0.064	-0.018	20.251	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	224	ILE	0	0.022	0.005	21.239	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	225	LYS	1	0.801	0.903	13.671	-0.311	-0.311	0.000	0.000	0.000	0.000
145	A	226	ILE	0	0.015	0.027	18.463	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	227	THR	0	-0.012	-0.020	16.815	0.020	0.020	0.000	0.000	0.000	0.000
147	A	228	ASP	-1	-0.906	-0.928	17.091	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	229	PHE	0	-0.011	-0.016	16.678	0.011	0.011	0.000	0.000	0.000	0.000
149	A	230	GLY	0	0.017	0.009	18.684	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	231	PHE	0	0.018	-0.006	20.129	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	232	ALA	0	0.003	0.025	20.288	0.006	0.006	0.000	0.000	0.000	0.000
152	A	233	LYS	1	0.884	0.946	21.750	0.072	0.072	0.000	0.000	0.000	0.000
153	A	234	TYR	0	-0.044	-0.023	22.616	0.009	0.009	0.000	0.000	0.000	0.000
154	A	235	VAL	0	-0.032	-0.018	24.311	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	236	PRO	0	-0.034	-0.021	27.717	0.007	0.007	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.913	-0.946	29.933	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	238	VAL	0	-0.071	-0.033	33.100	0.002	0.002	0.000	0.000	0.000	0.000
158	A	239	THR	0	-0.034	-0.022	30.127	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	240	TYR	0	-0.015	-0.023	32.178	0.005	0.005	0.000	0.000	0.000	0.000
160	A	241	TPO	-2	-1.556	-1.757	28.127	-0.130	-0.130	0.000	0.000	0.000	0.000
161	A	242	LEU	0	0.032	0.082	31.814	0.004	0.004	0.000	0.000	0.000	0.000
162	A	243	CYS	0	-0.115	-0.049	28.385	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	244	GLY	0	0.054	0.035	28.662	0.005	0.005	0.000	0.000	0.000	0.000
164	A	245	THR	0	-0.016	-0.025	29.051	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	246	PRO	0	-0.042	-0.039	31.622	0.004	0.004	0.000	0.000	0.000	0.000
166	A	247	ASP	-1	-0.822	-0.920	35.214	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	248	TYR	0	-0.020	-0.071	31.557	0.002	0.002	0.000	0.000	0.000	0.000
168	A	249	ILE	0	-0.001	0.029	33.067	0.002	0.002	0.000	0.000	0.000	0.000
169	A	250	ALA	0	0.047	0.023	34.431	0.002	0.002	0.000	0.000	0.000	0.000
170	A	251	PRO	0	0.025	-0.004	36.500	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	252	GLU	-1	-0.814	-0.899	36.835	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	253	VAL	0	0.044	0.029	33.363	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	254	VAL	0	-0.025	0.000	36.698	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	255	SER	0	-0.122	-0.070	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	256	THR	0	-0.028	-0.015	38.343	0.001	0.001	0.000	0.000	0.000	0.000
176	A	257	LYS	1	0.955	0.991	38.913	0.016	0.016	0.000	0.000	0.000	0.000
177	A	258	PRO	0	-0.007	0.005	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	259	TYR	0	-0.112	-0.116	30.757	0.003	0.003	0.000	0.000	0.000	0.000
179	A	260	ASN	0	0.136	0.100	32.487	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	261	LYS	1	0.964	0.956	28.570	0.001	0.001	0.000	0.000	0.000	0.000
181	A	262	SER	0	-0.058	-0.057	30.478	0.004	0.004	0.000	0.000	0.000	0.000
182	A	263	ILE	0	0.041	0.016	29.854	0.003	0.003	0.000	0.000	0.000	0.000
183	A	264	ASP	-1	-0.741	-0.866	26.907	0.003	0.003	0.000	0.000	0.000	0.000
184	A	265	TRP	0	-0.021	-0.012	29.400	0.005	0.005	0.000	0.000	0.000	0.000
185	A	266	TRP	0	-0.024	0.005	32.711	0.003	0.003	0.000	0.000	0.000	0.000
186	A	267	SER	0	-0.006	-0.028	30.468	0.001	0.001	0.000	0.000	0.000	0.000
187	A	268	PHE	0	-0.019	-0.006	29.483	0.003	0.003	0.000	0.000	0.000	0.000
188	A	269	GLY	0	0.026	0.006	31.550	0.003	0.003	0.000	0.000	0.000	0.000
189	A	270	ILE	0	-0.002	0.002	34.205	0.001	0.001	0.000	0.000	0.000	0.000
190	A	271	LEU	0	-0.004	0.006	28.156	0.001	0.001	0.000	0.000	0.000	0.000
191	A	272	ILE	0	0.003	-0.008	32.359	0.002	0.002	0.000	0.000	0.000	0.000
192	A	273	TYR	0	-0.040	-0.028	34.446	0.000	0.000	0.000	0.000	0.000	0.000
193	A	274	GLU	-1	-0.826	-0.880	34.100	0.010	0.010	0.000	0.000	0.000	0.000
194	A	275	MET	0	-0.035	-0.002	31.078	0.002	0.002	0.000	0.000	0.000	0.000
195	A	276	LEU	0	0.008	0.015	34.655	0.001	0.001	0.000	0.000	0.000	0.000
196	A	277	ALA	0	-0.052	-0.024	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	278	GLY	0	0.004	0.014	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	279	TYR	0	-0.074	-0.044	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	280	THR	0	0.047	0.027	36.548	0.002	0.002	0.000	0.000	0.000	0.000
200	A	281	PRO	0	0.000	-0.021	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	282	PHE	0	0.010	-0.004	39.793	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	283	TYR	0	0.044	0.036	39.311	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	284	ASP	-1	-0.817	-0.958	41.203	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	285	SER	0	-0.087	-0.015	41.716	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	286	ASN	0	0.035	0.016	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	287	THR	0	0.071	0.021	38.147	0.002	0.002	0.000	0.000	0.000	0.000
207	A	288	MET	0	-0.010	0.013	40.790	0.002	0.002	0.000	0.000	0.000	0.000
208	A	289	LYS	1	0.973	0.998	43.407	0.015	0.015	0.000	0.000	0.000	0.000
209	A	290	THR	0	0.005	-0.006	39.143	0.002	0.002	0.000	0.000	0.000	0.000
210	A	291	TYR	0	-0.030	-0.024	36.385	0.001	0.001	0.000	0.000	0.000	0.000
211	A	292	GLU	-1	-0.938	-0.960	41.758	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	293	LYS	1	0.895	0.964	44.011	0.010	0.010	0.000	0.000	0.000	0.000
213	A	294	ILE	0	0.056	0.032	38.089	0.001	0.001	0.000	0.000	0.000	0.000
214	A	295	LEU	0	-0.029	-0.004	42.243	0.002	0.002	0.000	0.000	0.000	0.000
215	A	296	ASN	0	-0.094	-0.046	44.404	0.002	0.002	0.000	0.000	0.000	0.000
216	A	297	ALA	0	-0.001	0.007	45.897	0.000	0.000	0.000	0.000	0.000	0.000
217	A	298	GLU	-1	-0.926	-0.959	46.597	0.001	0.001	0.000	0.000	0.000	0.000
218	A	299	LEU	0	0.034	0.030	42.247	0.000	0.000	0.000	0.000	0.000	0.000
219	A	300	ARG	1	0.947	1.010	45.768	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	301	PHE	0	0.050	-0.013	42.304	0.001	0.001	0.000	0.000	0.000	0.000
221	A	302	PRO	0	-0.080	-0.043	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	303	PRO	0	0.024	-0.003	46.493	0.001	0.001	0.000	0.000	0.000	0.000
223	A	304	PHE	0	-0.045	-0.012	42.063	0.000	0.000	0.000	0.000	0.000	0.000
224	A	305	PHE	0	-0.044	-0.001	40.561	0.002	0.002	0.000	0.000	0.000	0.000
225	A	306	ASN	0	0.036	0.021	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	307	GLU	-1	-0.841	-0.953	44.369	0.015	0.015	0.000	0.000	0.000	0.000
227	A	308	ASP	-1	-0.833	-0.902	41.844	0.025	0.025	0.000	0.000	0.000	0.000
228	A	309	VAL	0	-0.021	-0.002	38.799	0.000	0.000	0.000	0.000	0.000	0.000
229	A	310	LYS	1	0.907	0.949	41.063	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	311	ASP	-1	-0.846	-0.907	43.812	0.016	0.016	0.000	0.000	0.000	0.000
231	A	312	LEU	0	-0.005	-0.005	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	313	LEU	0	-0.027	-0.013	37.488	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	314	SER	0	-0.004	0.002	40.016	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	315	ARG	1	0.881	0.955	40.745	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	316	LEU	0	-0.023	-0.018	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	317	ILE	0	-0.062	-0.024	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	318	THR	0	0.017	0.039	39.648	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	319	ARG	1	0.809	0.869	40.873	0.004	0.004	0.000	0.000	0.000	0.000
239	A	320	ASP	-1	-0.831	-0.899	43.030	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	321	LEU	0	0.010	-0.001	38.254	0.002	0.002	0.000	0.000	0.000	0.000
241	A	322	SER	0	-0.046	-0.009	40.906	0.001	0.001	0.000	0.000	0.000	0.000
242	A	323	GLN	0	-0.076	-0.069	43.418	0.002	0.002	0.000	0.000	0.000	0.000
243	A	324	ARG	1	0.731	0.856	36.187	0.004	0.004	0.000	0.000	0.000	0.000
244	A	325	LEU	0	-0.002	-0.002	37.064	0.000	0.000	0.000	0.000	0.000	0.000
245	A	326	GLY	0	0.033	0.013	34.228	0.000	0.000	0.000	0.000	0.000	0.000
246	A	327	ASN	0	-0.059	-0.024	34.334	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	328	LEU	0	0.006	0.012	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	329	GLN	0	-0.019	-0.008	37.722	0.000	0.000	0.000	0.000	0.000	0.000
249	A	330	ASN	0	-0.013	-0.003	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	331	GLY	0	0.014	0.014	33.659	0.003	0.003	0.000	0.000	0.000	0.000
251	A	332	THR	0	0.040	-0.007	28.999	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	333	GLU	-1	-0.876	-0.937	32.149	0.047	0.047	0.000	0.000	0.000	0.000
253	A	334	ASP	-1	-0.840	-0.923	34.444	0.022	0.022	0.000	0.000	0.000	0.000
254	A	335	VAL	0	-0.081	-0.037	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	336	LYS	1	0.841	0.911	29.063	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	337	ASN	0	-0.058	-0.022	33.597	0.003	0.003	0.000	0.000	0.000	0.000
257	A	338	HIS	0	-0.031	-0.013	36.875	0.000	0.000	0.000	0.000	0.000	0.000
258	A	339	PRO	0	0.019	-0.003	38.482	0.003	0.003	0.000	0.000	0.000	0.000
259	A	340	TRP	0	-0.026	-0.025	34.333	0.002	0.002	0.000	0.000	0.000	0.000
260	A	341	PHE	0	-0.071	-0.046	32.664	0.003	0.003	0.000	0.000	0.000	0.000
261	A	342	LYS	1	0.996	1.022	36.299	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	343	GLU	-1	-0.940	-0.984	37.220	0.045	0.045	0.000	0.000	0.000	0.000
263	A	344	VAL	0	0.004	0.006	31.113	0.004	0.004	0.000	0.000	0.000	0.000
264	A	345	VAL	0	0.008	0.026	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	346	TRP	0	0.051	0.007	28.813	0.010	0.010	0.000	0.000	0.000	0.000
266	A	347	GLU	-1	-0.872	-0.947	27.221	0.082	0.082	0.000	0.000	0.000	0.000
267	A	348	LYS	1	0.875	0.943	26.480	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	349	LEU	0	0.014	0.023	25.838	0.010	0.010	0.000	0.000	0.000	0.000
269	A	350	LEU	0	0.007	0.018	21.462	0.014	0.014	0.000	0.000	0.000	0.000
270	A	351	SER	0	-0.090	-0.061	21.706	0.017	0.017	0.000	0.000	0.000	0.000
271	A	352	ARG	1	0.875	0.944	15.969	-0.231	-0.231	0.000	0.000	0.000	0.000
272	A	353	ASN	0	-0.045	0.000	22.394	0.004	0.004	0.000	0.000	0.000	0.000
273	A	354	ILE	0	-0.029	-0.028	24.952	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	355	GLU	-1	-0.915	-0.953	26.337	0.081	0.081	0.000	0.000	0.000	0.000
275	A	356	THR	0	-0.019	-0.010	24.445	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	357	PRO	0	-0.035	-0.018	27.828	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	358	TYR	0	-0.047	-0.043	26.721	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	359	GLU	-1	-0.919	-0.928	23.859	0.106	0.106	0.000	0.000	0.000	0.000
279	A	360	PRO	0	-0.108	-0.015	22.168	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	361	PRO	0	-0.012	-0.017	23.617	0.006	0.006	0.000	0.000	0.000	0.000
281	A	362	ILE	0	0.007	0.016	22.422	0.001	0.001	0.000	0.000	0.000	0.000
282	A	379	ASP	-1	-0.847	-0.923	20.955	-0.169	-0.169	0.000	0.000	0.000	0.000
283	A	380	ILE	0	-0.143	-0.089	15.526	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	381	ASN	0	0.031	0.019	17.074	0.002	0.002	0.000	0.000	0.000	0.000
285	A	382	TYR	0	-0.048	-0.070	11.304	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	383	GLY	0	-0.017	-0.014	11.649	0.013	0.013	0.000	0.000	0.000	0.000
287	A	384	VAL	0	-0.049	-0.014	12.587	0.012	0.012	0.000	0.000	0.000	0.000
288	A	385	GLN	0	-0.006	-0.088	13.375	-0.098	-0.098	0.000	0.000	0.000	0.000
289	A	386	GLY	0	0.038	0.042	16.559	0.022	0.022	0.000	0.000	0.000	0.000
290	A	387	GLU	-1	-0.901	-0.957	18.696	-0.218	-0.218	0.000	0.000	0.000	0.000
291	A	388	ASP	-1	-0.811	-0.933	17.113	-0.402	-0.402	0.000	0.000	0.000	0.000
292	A	389	PRO	0	-0.039	-0.017	19.489	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	390	TYR	0	-0.035	-0.027	18.732	0.017	0.017	0.000	0.000	0.000	0.000
294	A	391	ALA	0	0.040	0.048	16.377	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	392	ASP	-1	-0.923	-0.972	17.013	-0.277	-0.277	0.000	0.000	0.000	0.000
296	A	393	LEU	0	-0.081	-0.045	18.848	0.005	0.005	0.000	0.000	0.000	0.000
297	A	394	PHE	0	-0.063	-0.024	13.699	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	395	ARG	1	1.037	1.022	13.539	0.288	0.288	0.000	0.000	0.000	0.000
299	A	396	ASP	-1	-0.914	-0.952	12.040	-0.586	-0.586	0.000	0.000	0.000	0.000
300	A	397	PHE	0	-0.016	0.041	7.507	-0.252	-0.252	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:TYR)