FMO DATABASE

FMODB ID: 76KVK

Calculation Name: 3D8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JL7

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	OptHSide
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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3524626.121299
FMO2-HF: Nuclear repulsion	3419965.37022
FMO2-HF: Total energy	-104660.751079
FMO2-MP2: Total energy	-104966.349522

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:71:TYR)

Summations of interaction energy for fragment #1(A:71: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.
-7.652	-0.891	1.17	-3.342	-4.589	-0.01

Interaction energy analysis for fragmet #1(A:71:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.010

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	73	ILE	0	0.004	0.029	3.815	-1.607	1.225	-0.034	-1.564	-1.233	0.004
4	A	74	ALA	0	0.030	0.022	6.751	0.005	0.005	0.000	0.000	0.000	0.000
5	A	75	LEU	0	-0.024	0.002	9.738	0.124	0.124	0.000	0.000	0.000	0.000
6	A	76	ILE	0	0.005	0.001	13.358	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	77	ILE	0	0.000	-0.007	16.344	0.027	0.027	0.000	0.000	0.000	0.000
8	A	78	PRO	0	-0.003	0.021	19.726	0.024	0.024	0.000	0.000	0.000	0.000
9	A	79	SER	0	0.020	-0.034	23.305	0.016	0.016	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.068	0.021	23.210	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.057	-0.018	25.658	0.001	0.001	0.000	0.000	0.000	0.000
12	A	82	GLU	-1	-0.822	-0.905	26.291	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	83	LYS	1	0.882	0.921	26.529	0.182	0.182	0.000	0.000	0.000	0.000
14	A	84	ALA	0	0.046	0.026	25.017	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	85	CYS	0	-0.021	-0.013	22.038	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	86	ALA	0	-0.017	0.006	22.181	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	87	HIS	0	-0.058	-0.044	22.963	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	88	PHE	0	0.002	0.017	16.769	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	89	LEU	0	-0.004	-0.004	16.185	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	90	PRO	0	0.018	0.008	16.625	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	91	SER	0	-0.043	-0.045	15.976	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	92	PHE	0	0.063	0.045	11.838	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	93	GLN	0	0.060	0.022	11.327	-0.239	-0.239	0.000	0.000	0.000	0.000
24	A	94	GLN	0	-0.001	0.024	11.179	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	95	ALA	0	-0.050	-0.042	12.193	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	96	LEU	0	0.022	0.002	8.035	0.022	0.022	0.000	0.000	0.000	0.000
27	A	97	ASN	0	-0.011	0.006	7.664	-0.667	-0.667	0.000	0.000	0.000	0.000
28	A	98	LYS	1	0.806	0.900	8.002	0.652	0.652	0.000	0.000	0.000	0.000
29	A	99	ALA	0	-0.018	0.001	8.831	0.146	0.146	0.000	0.000	0.000	0.000
30	A	100	GLY	0	0.026	0.023	4.956	0.103	0.103	0.000	0.000	0.000	0.000
31	A	101	TYR	0	-0.025	-0.006	3.011	-5.674	-2.622	1.205	-1.654	-2.603	-0.014
32	A	102	GLN	0	-0.024	-0.006	3.905	1.204	1.785	0.001	-0.073	-0.508	0.000
33	A	103	LEU	0	-0.020	-0.023	6.096	0.027	0.027	0.000	0.000	0.000	0.000
34	A	104	LEU	0	-0.036	-0.004	6.016	0.215	0.215	0.000	0.000	0.000	0.000
35	A	105	LEU	0	-0.030	-0.018	10.107	0.109	0.109	0.000	0.000	0.000	0.000
36	A	106	GLY	0	0.047	0.007	13.293	0.062	0.062	0.000	0.000	0.000	0.000
37	A	107	TYR	0	-0.090	-0.063	16.069	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.019	-0.010	19.828	0.035	0.035	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.852	-0.906	21.977	-0.172	-0.172	0.000	0.000	0.000	0.000
40	A	110	TYR	0	-0.046	-0.016	24.764	0.017	0.017	0.000	0.000	0.000	0.000
41	A	111	SER	0	-0.042	-0.001	25.185	0.017	0.017	0.000	0.000	0.000	0.000
42	A	112	ILE	0	0.126	0.057	23.661	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.900	-0.958	23.084	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.039	-0.016	21.394	0.023	0.023	0.000	0.000	0.000	0.000
45	A	115	GLU	-1	-0.808	-0.900	19.020	-0.228	-0.228	0.000	0.000	0.000	0.000
46	A	116	GLU	-1	-0.773	-0.851	18.183	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	117	LYS	1	0.897	0.957	17.988	0.085	0.085	0.000	0.000	0.000	0.000
48	A	118	LEU	0	-0.010	-0.004	16.109	0.006	0.006	0.000	0.000	0.000	0.000
49	A	119	LEU	0	0.020	0.024	13.269	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	120	SER	0	-0.029	-0.047	13.470	0.012	0.012	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.054	-0.022	13.902	0.023	0.023	0.000	0.000	0.000	0.000
52	A	122	PHE	0	-0.003	0.000	9.789	0.009	0.009	0.000	0.000	0.000	0.000
53	A	123	LEU	0	0.005	0.005	8.996	0.013	0.013	0.000	0.000	0.000	0.000
54	A	124	GLU	-1	-0.915	-0.951	9.976	0.300	0.300	0.000	0.000	0.000	0.000
55	A	125	SER	0	-0.043	-0.003	5.411	0.414	0.414	0.000	0.000	0.000	0.000
56	A	126	ARG	1	0.839	0.890	6.112	-1.029	-1.029	0.000	0.000	0.000	0.000
57	A	127	PRO	0	0.004	0.023	4.075	0.519	0.745	-0.001	-0.038	-0.188	0.000
58	A	128	ALA	0	-0.038	-0.032	4.532	-0.547	-0.477	-0.001	-0.013	-0.057	0.000
59	A	129	GLY	0	0.097	0.035	5.831	-0.254	-0.254	0.000	0.000	0.000	0.000
60	A	130	VAL	0	-0.049	-0.023	8.265	-0.250	-0.250	0.000	0.000	0.000	0.000
61	A	131	VAL	0	0.002	0.012	11.160	0.094	0.094	0.000	0.000	0.000	0.000
62	A	132	LEU	0	0.008	0.003	14.379	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	133	PHE	0	0.026	0.004	17.657	0.014	0.014	0.000	0.000	0.000	0.000
64	A	134	GLY	0	-0.021	-0.011	21.279	0.018	0.018	0.000	0.000	0.000	0.000
65	A	135	SER	0	-0.022	-0.046	22.911	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	136	GLU	-1	-0.967	-0.982	25.086	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	137	HIS	1	0.852	0.913	21.379	0.165	0.165	0.000	0.000	0.000	0.000
68	A	138	SER	0	-0.017	-0.039	22.866	0.026	0.026	0.000	0.000	0.000	0.000
69	A	139	GLN	0	0.081	0.029	23.104	0.011	0.011	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.833	0.919	23.420	0.061	0.061	0.000	0.000	0.000	0.000
71	A	141	THR	0	-0.011	-0.021	17.798	0.000	0.000	0.000	0.000	0.000	0.000
72	A	142	HIS	0	0.005	0.001	18.427	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	143	GLN	0	-0.014	-0.011	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	144	LEU	0	0.017	0.029	16.333	0.033	0.033	0.000	0.000	0.000	0.000
75	A	145	LEU	0	0.075	0.055	12.974	0.053	0.053	0.000	0.000	0.000	0.000
76	A	146	GLU	-1	-0.832	-0.895	15.194	0.041	0.041	0.000	0.000	0.000	0.000
77	A	147	ALA	0	-0.019	-0.012	16.438	0.012	0.012	0.000	0.000	0.000	0.000
78	A	148	SER	0	-0.165	-0.095	12.022	0.039	0.039	0.000	0.000	0.000	0.000
79	A	149	ASN	0	0.006	-0.009	12.125	0.046	0.046	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.045	0.013	8.823	0.065	0.065	0.000	0.000	0.000	0.000
81	A	151	PRO	0	0.054	0.019	9.104	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	152	VAL	0	0.002	-0.006	11.318	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	153	LEU	0	-0.022	-0.003	14.066	0.029	0.029	0.000	0.000	0.000	0.000
84	A	154	GLU	-1	-0.679	-0.820	16.102	-0.177	-0.177	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.034	-0.025	19.380	0.010	0.010	0.000	0.000	0.000	0.000
86	A	156	ALA	0	0.007	-0.017	21.316	0.008	0.008	0.000	0.000	0.000	0.000
87	A	157	GLU	-1	-0.888	-0.920	24.876	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	158	LEU	0	0.009	0.006	27.194	0.007	0.007	0.000	0.000	0.000	0.000
89	A	159	SER	0	0.015	0.031	23.058	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	160	SER	0	-0.045	-0.064	22.531	0.022	0.022	0.000	0.000	0.000	0.000
91	A	161	LYS	1	0.778	0.895	21.045	0.031	0.031	0.000	0.000	0.000	0.000
92	A	162	ALA	0	-0.056	-0.022	22.571	0.015	0.015	0.000	0.000	0.000	0.000
93	A	163	SER	0	-0.022	-0.011	20.159	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	164	TYR	0	-0.039	-0.040	16.931	0.003	0.003	0.000	0.000	0.000	0.000
95	A	165	LEU	0	-0.006	0.010	15.200	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	166	ASN	0	-0.026	-0.041	18.409	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	167	ILE	0	-0.021	-0.001	19.156	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	168	GLY	0	0.043	0.031	22.017	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	169	VAL	0	-0.035	-0.018	25.291	0.005	0.005	0.000	0.000	0.000	0.000
100	A	170	ASP	-1	-0.746	-0.858	28.667	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	171	HIS	0	0.043	0.008	29.584	0.008	0.008	0.000	0.000	0.000	0.000
102	A	172	PHE	0	0.023	0.033	34.032	0.005	0.005	0.000	0.000	0.000	0.000
103	A	173	GLU	-1	-0.910	-0.970	35.529	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	174	VAL	0	-0.021	0.002	33.428	0.002	0.002	0.000	0.000	0.000	0.000
105	A	175	GLY	0	0.018	-0.001	36.760	0.002	0.002	0.000	0.000	0.000	0.000
106	A	176	LYS	1	0.843	0.907	39.520	0.085	0.085	0.000	0.000	0.000	0.000
107	A	177	ALA	0	-0.031	-0.012	39.500	0.003	0.003	0.000	0.000	0.000	0.000
108	A	178	CYS	0	-0.066	-0.026	39.065	0.000	0.000	0.000	0.000	0.000	0.000
109	A	179	THR	0	-0.024	0.006	42.139	0.004	0.004	0.000	0.000	0.000	0.000
110	A	180	ARG	1	0.927	0.928	42.660	0.095	0.095	0.000	0.000	0.000	0.000
111	A	181	HIS	0	-0.045	-0.023	44.452	0.004	0.004	0.000	0.000	0.000	0.000
112	A	182	LEU	0	0.013	-0.004	46.316	0.002	0.002	0.000	0.000	0.000	0.000
113	A	183	ILE	0	0.073	0.056	48.645	0.004	0.004	0.000	0.000	0.000	0.000
114	A	184	GLU	-1	-0.975	-0.961	47.450	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	185	GLN	0	-0.050	-0.045	49.496	0.001	0.001	0.000	0.000	0.000	0.000
116	A	186	GLY	0	-0.045	-0.010	52.221	0.001	0.001	0.000	0.000	0.000	0.000
117	A	187	PHE	0	-0.017	-0.013	51.590	0.001	0.001	0.000	0.000	0.000	0.000
118	A	188	LYS	1	0.930	0.952	52.218	0.064	0.064	0.000	0.000	0.000	0.000
119	A	189	ASN	0	-0.035	-0.012	53.789	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	190	VAL	0	0.023	0.009	47.783	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	191	GLY	0	0.061	0.028	49.527	0.002	0.002	0.000	0.000	0.000	0.000
122	A	192	PHE	0	-0.039	-0.038	40.034	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	193	ILE	0	0.030	0.020	43.502	0.003	0.003	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.027	-0.026	40.511	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	195	ALA	0	0.000	-0.001	37.537	0.005	0.005	0.000	0.000	0.000	0.000
126	A	196	ARG	1	0.893	0.952	31.169	0.177	0.177	0.000	0.000	0.000	0.000
127	A	197	GLY	0	0.071	0.018	34.555	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	198	ASN	0	-0.055	-0.033	35.846	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	HIS	0	0.065	0.040	28.410	0.010	0.010	0.000	0.000	0.000	0.000
130	A	200	SER	0	0.025	-0.001	30.236	0.001	0.001	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.004	0.007	30.664	0.005	0.005	0.000	0.000	0.000	0.000
132	A	202	LEU	0	0.022	0.016	33.007	0.005	0.005	0.000	0.000	0.000	0.000
133	A	203	GLN	0	-0.002	-0.006	35.597	0.005	0.005	0.000	0.000	0.000	0.000
134	A	204	ARG	1	0.906	0.934	33.386	0.117	0.117	0.000	0.000	0.000	0.000
135	A	205	GLN	0	-0.027	-0.014	34.480	0.007	0.007	0.000	0.000	0.000	0.000
136	A	206	LEU	0	0.027	0.015	38.354	0.004	0.004	0.000	0.000	0.000	0.000
137	A	207	HIS	0	-0.008	0.011	40.039	0.002	0.002	0.000	0.000	0.000	0.000
138	A	208	GLY	0	0.046	0.021	40.316	0.005	0.005	0.000	0.000	0.000	0.000
139	A	209	TRP	0	-0.032	-0.041	41.344	0.002	0.002	0.000	0.000	0.000	0.000
140	A	210	GLN	0	-0.004	-0.014	43.986	0.001	0.001	0.000	0.000	0.000	0.000
141	A	211	SER	0	-0.052	-0.030	43.889	0.003	0.003	0.000	0.000	0.000	0.000
142	A	212	ALA	0	0.026	0.012	44.813	0.003	0.003	0.000	0.000	0.000	0.000
143	A	213	MET	0	-0.020	0.010	46.610	0.001	0.001	0.000	0.000	0.000	0.000
144	A	214	ILE	0	0.025	0.017	48.972	0.003	0.003	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.885	-0.918	47.005	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	216	ASN	0	-0.091	-0.060	49.712	0.003	0.003	0.000	0.000	0.000	0.000
147	A	217	TYR	0	-0.045	-0.021	52.884	0.001	0.001	0.000	0.000	0.000	0.000
148	A	218	LEU	0	-0.029	-0.007	52.149	0.001	0.001	0.000	0.000	0.000	0.000
149	A	219	THR	0	0.010	-0.006	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	220	PRO	0	-0.045	0.001	49.029	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	221	ASP	-1	-0.883	-0.950	50.896	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	222	HIS	0	-0.068	-0.045	51.388	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	223	PHE	0	0.005	0.015	45.343	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	224	LEU	0	-0.019	-0.010	46.424	0.004	0.004	0.000	0.000	0.000	0.000
155	A	225	THR	0	-0.010	-0.015	41.497	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	226	THR	0	-0.042	-0.010	40.965	0.003	0.003	0.000	0.000	0.000	0.000
157	A	227	HIS	0	0.067	0.039	37.604	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	228	GLU	-1	-0.946	-0.975	36.485	-0.110	-0.110	0.000	0.000	0.000	0.000
159	A	229	ALA	0	-0.021	-0.013	34.630	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	230	PRO	0	-0.012	-0.001	34.530	0.008	0.008	0.000	0.000	0.000	0.000
161	A	231	SER	0	0.065	0.021	37.424	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	232	SER	0	0.053	0.017	40.158	0.005	0.005	0.000	0.000	0.000	0.000
163	A	233	GLN	0	-0.021	-0.009	43.030	0.001	0.001	0.000	0.000	0.000	0.000
164	A	234	LEU	0	0.044	0.028	41.018	0.005	0.005	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.039	0.016	44.015	0.005	0.005	0.000	0.000	0.000	0.000
166	A	236	ALA	0	-0.061	-0.043	45.246	0.004	0.004	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.827	-0.932	48.108	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	238	GLY	0	-0.006	-0.007	47.703	0.004	0.004	0.000	0.000	0.000	0.000
169	A	239	LEU	0	0.026	0.005	48.669	0.004	0.004	0.000	0.000	0.000	0.000
170	A	240	ALA	0	-0.018	-0.003	50.902	0.004	0.004	0.000	0.000	0.000	0.000
171	A	241	LYS	1	0.861	0.927	50.287	0.080	0.080	0.000	0.000	0.000	0.000
172	A	242	LEU	0	-0.022	-0.007	49.205	0.003	0.003	0.000	0.000	0.000	0.000
173	A	243	LEU	0	0.023	0.006	53.470	0.003	0.003	0.000	0.000	0.000	0.000
174	A	244	LEU	0	-0.064	-0.019	56.386	0.003	0.003	0.000	0.000	0.000	0.000
175	A	245	ARG	1	0.879	0.950	55.420	0.060	0.060	0.000	0.000	0.000	0.000
176	A	246	ASP	-1	-0.744	-0.844	56.772	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	247	SER	0	-0.009	0.000	57.619	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	248	SER	0	-0.070	-0.058	59.421	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	249	LEU	0	-0.032	-0.007	51.530	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	250	ASN	0	0.005	-0.012	54.555	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	251	ALA	0	0.039	0.014	49.705	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	252	LEU	0	-0.039	-0.006	46.268	0.002	0.002	0.000	0.000	0.000	0.000
183	A	253	VAL	0	0.026	0.011	42.175	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	254	CYS	0	-0.035	-0.004	41.364	0.003	0.003	0.000	0.000	0.000	0.000
185	A	255	SER	0	0.049	0.031	37.338	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	256	HIS	1	0.884	0.924	32.224	0.165	0.165	0.000	0.000	0.000	0.000
187	A	257	GLU	-1	-0.711	-0.845	35.219	-0.185	-0.185	0.000	0.000	0.000	0.000
188	A	258	GLU	-1	-0.782	-0.894	35.055	-0.177	-0.177	0.000	0.000	0.000	0.000
189	A	259	ILE	0	-0.035	-0.005	39.173	0.007	0.007	0.000	0.000	0.000	0.000
190	A	260	ALA	0	0.033	0.009	41.158	0.007	0.007	0.000	0.000	0.000	0.000
191	A	261	ILE	0	0.031	0.020	40.656	0.006	0.006	0.000	0.000	0.000	0.000
192	A	262	GLY	0	-0.015	-0.005	43.607	0.005	0.005	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.014	0.011	45.649	0.005	0.005	0.000	0.000	0.000	0.000
194	A	264	LEU	0	0.012	0.014	45.059	0.005	0.005	0.000	0.000	0.000	0.000
195	A	265	PHE	0	-0.002	-0.016	44.766	0.004	0.004	0.000	0.000	0.000	0.000
196	A	266	GLU	-1	-0.846	-0.890	49.491	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	267	CYS	0	-0.019	-0.010	50.896	0.004	0.004	0.000	0.000	0.000	0.000
198	A	268	HIS	0	-0.038	-0.001	50.009	0.007	0.007	0.000	0.000	0.000	0.000
199	A	269	ARG	1	0.861	0.931	51.051	0.090	0.090	0.000	0.000	0.000	0.000
200	A	270	ARG	1	0.828	0.907	54.942	0.076	0.076	0.000	0.000	0.000	0.000
201	A	271	VAL	0	-0.073	-0.030	57.292	0.003	0.003	0.000	0.000	0.000	0.000
202	A	272	LEU	0	-0.013	-0.008	54.912	0.002	0.002	0.000	0.000	0.000	0.000
203	A	273	LYS	1	0.898	0.956	55.237	0.066	0.066	0.000	0.000	0.000	0.000
204	A	274	VAL	0	0.032	0.029	49.810	0.000	0.000	0.000	0.000	0.000	0.000
205	A	275	PRO	0	-0.049	-0.048	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	276	THR	0	-0.073	-0.058	53.107	0.001	0.001	0.000	0.000	0.000	0.000
207	A	277	ASP	-1	-0.827	-0.901	56.253	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	278	ILE	0	-0.018	-0.009	51.045	0.000	0.000	0.000	0.000	0.000	0.000
209	A	279	ALA	0	0.017	0.035	49.686	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	280	ILE	0	-0.014	-0.019	44.942	0.000	0.000	0.000	0.000	0.000	0.000
211	A	281	ILE	0	-0.024	0.011	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	282	CYS	0	-0.078	-0.018	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	283	LEU	0	0.051	0.002	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	284	GLU	-1	-0.832	-0.911	29.895	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	285	GLY	0	-0.068	-0.031	34.247	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	286	SER	0	-0.008	-0.040	32.274	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	287	SER	0	0.083	0.014	33.428	0.007	0.007	0.000	0.000	0.000	0.000
218	A	288	MET	0	-0.037	0.001	35.279	0.011	0.011	0.000	0.000	0.000	0.000
219	A	289	GLY	0	0.028	0.001	37.448	0.010	0.010	0.000	0.000	0.000	0.000
220	A	290	GLU	-1	-0.901	-0.931	36.163	-0.178	-0.178	0.000	0.000	0.000	0.000
221	A	291	HIS	0	-0.043	-0.022	38.075	0.013	0.013	0.000	0.000	0.000	0.000
222	A	292	ALA	0	0.014	0.028	41.598	0.003	0.003	0.000	0.000	0.000	0.000
223	A	293	TYR	0	-0.037	-0.002	43.902	0.002	0.002	0.000	0.000	0.000	0.000
224	A	294	PRO	0	0.025	-0.018	47.684	0.002	0.002	0.000	0.000	0.000	0.000
225	A	295	SER	0	0.009	0.014	43.646	0.000	0.000	0.000	0.000	0.000	0.000
226	A	296	LEU	0	0.030	0.022	40.988	0.004	0.004	0.000	0.000	0.000	0.000
227	A	297	THR	0	-0.020	0.011	41.633	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	298	SER	0	0.029	0.013	36.958	0.002	0.002	0.000	0.000	0.000	0.000
229	A	299	ALA	0	0.008	0.012	35.794	0.000	0.000	0.000	0.000	0.000	0.000
230	A	300	GLU	-1	-0.783	-0.876	32.642	-0.208	-0.208	0.000	0.000	0.000	0.000
231	A	301	PHE	0	0.039	0.004	28.393	0.004	0.004	0.000	0.000	0.000	0.000
232	A	302	ASP	-1	-0.888	-0.945	25.927	-0.321	-0.321	0.000	0.000	0.000	0.000
233	A	303	TYR	0	0.022	-0.020	24.059	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	304	GLU	-1	-0.795	-0.891	21.594	-0.409	-0.409	0.000	0.000	0.000	0.000
235	A	305	ARG	1	0.924	0.994	20.939	0.262	0.262	0.000	0.000	0.000	0.000
236	A	306	MET	0	-0.033	-0.013	20.908	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	307	GLY	0	0.037	0.002	18.516	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	308	THR	0	-0.053	-0.046	16.800	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	309	LYS	1	0.778	0.877	16.507	0.318	0.318	0.000	0.000	0.000	0.000
240	A	310	ALA	0	0.026	0.024	16.111	0.039	0.039	0.000	0.000	0.000	0.000
241	A	311	ALA	0	0.044	0.025	12.121	0.009	0.009	0.000	0.000	0.000	0.000
242	A	312	GLU	-1	-0.854	-0.917	12.408	-0.418	-0.418	0.000	0.000	0.000	0.000
243	A	313	LYS	1	0.764	0.891	14.117	0.286	0.286	0.000	0.000	0.000	0.000
244	A	314	LEU	0	0.018	0.007	10.173	0.050	0.050	0.000	0.000	0.000	0.000
245	A	315	LEU	0	-0.029	-0.026	8.206	0.061	0.061	0.000	0.000	0.000	0.000
246	A	316	HIS	0	-0.059	-0.029	10.556	0.105	0.105	0.000	0.000	0.000	0.000
247	A	317	ALA	0	-0.008	0.005	12.569	0.074	0.074	0.000	0.000	0.000	0.000
248	A	318	ILE	0	-0.091	-0.049	6.001	0.100	0.100	0.000	0.000	0.000	0.000
249	A	319	LYS	1	0.908	0.945	9.585	-0.251	-0.251	0.000	0.000	0.000	0.000
250	A	320	GLY	0	0.008	0.022	11.627	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	321	GLU	-1	-0.895	-0.954	15.212	0.059	0.059	0.000	0.000	0.000	0.000
252	A	322	PRO	0	-0.040	0.005	17.542	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.828	-0.939	18.582	-0.245	-0.245	0.000	0.000	0.000	0.000
254	A	324	GLU	-1	-0.739	-0.873	19.904	-0.204	-0.204	0.000	0.000	0.000	0.000
255	A	325	ARG	1	0.782	0.882	22.487	0.235	0.235	0.000	0.000	0.000	0.000
256	A	326	PRO	0	0.032	0.013	24.491	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	327	THR	0	0.025	0.018	25.834	0.009	0.009	0.000	0.000	0.000	0.000
258	A	328	SER	0	0.030	0.033	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	329	MET	0	-0.081	-0.021	25.479	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	330	GLY	0	0.024	0.007	27.495	0.011	0.011	0.000	0.000	0.000	0.000
261	A	331	PHE	0	-0.008	-0.013	30.293	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	332	LYS	1	0.867	0.939	30.849	0.238	0.238	0.000	0.000	0.000	0.000
263	A	333	LEU	0	-0.009	-0.004	35.516	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	334	LYS	1	0.797	0.881	35.104	0.195	0.195	0.000	0.000	0.000	0.000
265	A	335	ARG	1	0.977	0.997	39.859	0.115	0.115	0.000	0.000	0.000	0.000
266	A	336	ARG	1	0.758	0.847	37.147	0.159	0.159	0.000	0.000	0.000	0.000
267	A	337	ALA	0	0.071	0.032	44.889	0.004	0.004	0.000	0.000	0.000	0.000
268	A	338	SER	0	-0.033	-0.009	46.032	0.003	0.003	0.000	0.000	0.000	0.000
269	A	339	THR	0	-0.004	-0.020	47.120	0.000	0.000	0.000	0.000	0.000	0.000
270	A	340	ALA	0	0.030	0.032	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:71:TYR)