FMO DATABASE

FMODB ID: L7J59

Calculation Name: 4DVJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DVJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2JZD9

Base Structure: X-ray

Registration Date: 2023-09-26

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5159687.439449
FMO2-HF: Nuclear repulsion	5032243.01448
FMO2-HF: Total energy	-127444.424968
FMO2-MP2: Total energy	-127822.669675

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:19:TYR)

Summations of interaction energy for fragment #1(A:19: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.
-11.157	-6.308	1.348	-2.281	-3.915	-0.011

Interaction energy analysis for fragmet #1(A:19:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	21	GLN	0	-0.004	0.001	2.665	-10.150	-5.397	1.337	-2.377	-3.713	-0.011
4	A	22	SER	0	-0.059	-0.047	3.581	1.059	1.155	0.011	0.096	-0.202	0.000
5	A	23	MET	0	-0.009	0.013	6.177	0.039	0.039	0.000	0.000	0.000	0.000
6	A	24	LYS	1	0.900	0.958	9.578	1.004	1.004	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.021	-0.009	12.824	0.011	0.011	0.000	0.000	0.000	0.000
8	A	26	VAL	0	-0.015	0.002	15.732	0.052	0.052	0.000	0.000	0.000	0.000
9	A	27	GLY	0	-0.002	-0.007	19.020	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	28	TYR	0	-0.047	-0.040	20.252	0.024	0.024	0.000	0.000	0.000	0.000
11	A	29	ASN	0	0.079	0.034	20.945	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	30	LYS	1	0.946	0.976	23.004	0.188	0.188	0.000	0.000	0.000	0.000
13	A	31	PRO	0	-0.019	0.010	26.780	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	32	ALA	0	0.016	0.012	29.201	0.018	0.018	0.000	0.000	0.000	0.000
15	A	33	PRO	0	-0.002	-0.005	31.256	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	34	ILE	0	0.014	-0.005	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.002	-0.001	31.115	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.876	-0.918	29.804	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.887	-0.949	27.122	-0.203	-0.203	0.000	0.000	0.000	0.000
20	A	38	ALA	0	-0.024	-0.029	24.868	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.102	-0.053	25.210	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.001	-0.012	23.569	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.008	-0.002	19.956	0.022	0.022	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.827	-0.921	17.231	-0.621	-0.621	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.023	-0.001	14.606	0.035	0.035	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.881	-0.916	7.279	-2.282	-2.282	0.000	0.000	0.000	0.000
27	A	45	LEU	0	-0.030	-0.014	10.354	0.106	0.106	0.000	0.000	0.000	0.000
28	A	46	PRO	0	0.040	0.000	7.246	-0.391	-0.391	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.820	0.930	7.335	2.389	2.389	0.000	0.000	0.000	0.000
30	A	48	PRO	0	-0.019	-0.009	9.041	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.009	-0.006	11.419	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	50	PRO	0	-0.026	0.001	13.114	0.051	0.051	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.032	0.007	16.816	0.028	0.028	0.000	0.000	0.000	0.000
34	A	52	GLY	0	0.039	0.016	19.439	0.000	0.000	0.000	0.000	0.000	0.000
35	A	53	HIS	0	0.033	-0.012	22.997	0.010	0.010	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.777	-0.830	19.997	-0.511	-0.511	0.000	0.000	0.000	0.000
37	A	55	ILE	0	-0.019	-0.017	19.754	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.006	-0.019	12.439	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.040	-0.025	17.088	0.013	0.013	0.000	0.000	0.000	0.000
40	A	58	GLU	-1	-0.793	-0.897	14.487	-0.871	-0.871	0.000	0.000	0.000	0.000
41	A	59	VAL	0	-0.035	-0.026	16.550	0.108	0.108	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.814	0.891	17.882	0.625	0.625	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.009	-0.007	21.234	0.022	0.022	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.051	0.030	22.158	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.046	-0.025	24.998	0.030	0.030	0.000	0.000	0.000	0.000
46	A	64	VAL	0	0.014	0.024	27.791	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.053	-0.048	29.798	0.041	0.041	0.000	0.000	0.000	0.000
48	A	66	PRO	0	0.063	0.002	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	67	VAL	0	-0.001	0.009	30.754	0.004	0.004	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.791	-0.892	27.525	-0.339	-0.339	0.000	0.000	0.000	0.000
51	A	69	TYR	0	0.056	0.024	29.757	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.801	0.884	32.052	0.195	0.195	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.016	0.021	27.556	0.010	0.010	0.000	0.000	0.000	0.000
54	A	72	ARG	1	0.748	0.868	27.057	0.248	0.248	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.813	0.886	29.116	0.186	0.186	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.032	-0.021	31.663	0.009	0.009	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.007	0.009	27.897	0.011	0.011	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.005	-0.004	26.620	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.039	-0.041	21.765	0.000	0.000	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.816	-0.846	23.749	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.027	-0.017	20.653	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	80	THR	0	-0.035	-0.004	16.933	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.884	-0.947	15.963	-0.351	-0.351	0.000	0.000	0.000	0.000
64	A	82	TRP	0	-0.043	-0.018	15.755	0.035	0.035	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.810	0.894	18.667	0.332	0.332	0.000	0.000	0.000	0.000
66	A	84	VAL	0	0.011	0.011	16.886	0.003	0.003	0.000	0.000	0.000	0.000
67	A	85	ILE	0	-0.003	0.009	20.304	0.019	0.019	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.055	0.031	22.330	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	87	TYR	0	0.019	-0.002	24.357	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.710	-0.835	25.786	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.026	0.006	22.664	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	90	ALA	0	-0.004	0.001	24.263	0.032	0.032	0.000	0.000	0.000	0.000
73	A	91	GLY	0	-0.004	-0.011	21.181	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.000	0.011	18.770	0.053	0.053	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.004	0.023	18.555	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.023	-0.002	13.309	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.008	-0.011	13.947	0.006	0.006	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.004	-0.007	16.045	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.000	0.023	18.330	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	98	PRO	0	-0.052	-0.041	19.699	0.020	0.020	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.872	-0.941	22.081	-0.252	-0.252	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.118	-0.035	22.300	0.014	0.014	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.049	-0.036	25.060	0.019	0.019	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.084	-0.038	27.474	0.012	0.012	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.063	-0.037	24.079	0.002	0.002	0.000	0.000	0.000	0.000
86	A	104	ARG	1	0.855	0.923	22.337	0.279	0.279	0.000	0.000	0.000	0.000
87	A	105	PRO	0	0.031	-0.003	17.596	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	106	GLY	0	-0.017	-0.005	19.532	0.043	0.043	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.828	-0.896	21.038	-0.295	-0.295	0.000	0.000	0.000	0.000
90	A	108	GLU	-1	-0.832	-0.903	22.684	-0.374	-0.374	0.000	0.000	0.000	0.000
91	A	109	VAL	0	-0.033	-0.024	22.883	0.031	0.031	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.053	-0.028	25.478	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.024	-0.017	21.061	0.022	0.022	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.042	0.020	27.002	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.013	0.014	25.478	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	114	SER	0	-0.010	-0.030	25.640	0.035	0.035	0.000	0.000	0.000	0.000
97	A	115	ILE	0	0.030	0.024	25.975	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	116	ILE	0	-0.014	-0.001	26.731	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	117	ARG	1	0.751	0.834	20.463	0.484	0.484	0.000	0.000	0.000	0.000
100	A	118	PRO	0	0.022	0.015	18.137	0.014	0.014	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.025	0.007	20.570	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.078	-0.054	19.684	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	121	ASN	0	0.003	0.008	20.014	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.035	-0.008	14.834	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.818	-0.894	11.429	-1.489	-1.489	0.000	0.000	0.000	0.000
106	A	124	PHE	0	0.045	0.003	10.545	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.005	0.022	14.338	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.009	0.008	15.951	0.009	0.009	0.000	0.000	0.000	0.000
109	A	127	VAL	0	-0.012	-0.005	18.597	0.047	0.047	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.736	-0.825	22.309	-0.326	-0.326	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.730	-0.880	24.912	-0.286	-0.286	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.756	0.839	26.115	0.297	0.297	0.000	0.000	0.000	0.000
113	A	131	ILE	0	-0.036	-0.006	26.813	0.018	0.018	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.010	0.000	24.872	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.006	0.004	28.148	0.023	0.023	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.944	0.964	28.296	0.211	0.211	0.000	0.000	0.000	0.000
117	A	135	LYS	1	0.806	0.924	26.891	0.318	0.318	0.000	0.000	0.000	0.000
118	A	136	PRO	0	-0.010	0.003	29.429	0.007	0.007	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.930	0.952	31.518	0.205	0.205	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.072	-0.058	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	139	LEU	0	-0.035	0.006	32.379	0.006	0.006	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.754	-0.861	29.553	-0.292	-0.292	0.000	0.000	0.000	0.000
123	A	141	TRP	0	0.027	-0.016	23.800	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.042	0.016	27.141	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	143	GLU	-1	-0.882	-0.948	28.823	-0.218	-0.218	0.000	0.000	0.000	0.000
126	A	144	ALA	0	0.023	0.019	28.956	0.013	0.013	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.033	0.005	26.705	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	ALA	0	-0.032	-0.019	28.624	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.028	-0.012	31.904	0.012	0.012	0.000	0.000	0.000	0.000
130	A	148	PRO	0	0.022	0.055	28.760	0.017	0.017	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.034	0.005	30.680	0.018	0.018	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.008	-0.008	32.589	0.017	0.017	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.018	-0.016	35.195	0.019	0.019	0.000	0.000	0.000	0.000
134	A	152	ILE	0	0.000	0.004	31.801	0.013	0.013	0.000	0.000	0.000	0.000
135	A	153	THR	0	-0.041	-0.027	36.009	0.012	0.012	0.000	0.000	0.000	0.000
136	A	154	ALA	0	0.007	0.011	38.238	0.011	0.011	0.000	0.000	0.000	0.000
137	A	155	TRP	0	0.037	0.013	39.400	0.009	0.009	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.746	-0.819	37.353	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.011	0.008	41.219	0.009	0.009	0.000	0.000	0.000	0.000
140	A	158	PHE	0	-0.049	-0.028	43.725	0.008	0.008	0.000	0.000	0.000	0.000
141	A	159	PHE	0	-0.011	-0.024	43.739	0.008	0.008	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.785	-0.859	41.502	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	161	ARG	1	0.772	0.864	39.651	0.167	0.167	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.005	0.006	46.270	0.006	0.006	0.000	0.000	0.000	0.000
145	A	163	ASP	-1	-0.819	-0.893	48.285	-0.099	-0.099	0.000	0.000	0.000	0.000
146	A	164	VAL	0	0.000	-0.016	49.102	0.005	0.005	0.000	0.000	0.000	0.000
147	A	165	ASN	0	-0.011	-0.002	49.364	0.004	0.004	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.873	0.948	52.972	0.101	0.101	0.000	0.000	0.000	0.000
149	A	167	PRO	0	-0.012	-0.006	55.359	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	VAL	0	0.020	0.023	57.156	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	PRO	0	-0.021	-0.026	59.729	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	GLY	0	-0.002	-0.001	63.588	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.012	0.013	60.413	0.001	0.001	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.018	0.011	60.707	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	PRO	0	-0.005	-0.001	58.484	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.014	-0.003	56.190	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.012	-0.004	49.422	0.000	0.000	0.000	0.000	0.000	0.000
158	A	176	LEU	0	-0.010	0.010	52.737	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ILE	0	-0.016	-0.012	46.539	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.048	0.025	48.829	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.040	0.027	46.095	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.021	-0.003	44.953	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.000	-0.004	44.460	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	182	GLY	0	0.067	0.042	41.405	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.035	0.025	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	184	VAL	0	0.042	0.008	37.915	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.010	0.022	39.745	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.015	-0.021	40.275	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.033	0.006	38.049	0.004	0.004	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.018	0.011	40.960	0.005	0.005	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.019	-0.015	43.370	0.007	0.007	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.003	0.008	40.866	0.008	0.008	0.000	0.000	0.000	0.000
173	A	191	ILE	0	0.005	-0.002	39.760	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	ALA	0	-0.009	-0.003	44.355	0.005	0.005	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.912	0.973	47.818	0.110	0.110	0.000	0.000	0.000	0.000
176	A	194	GLN	0	0.012	0.017	45.338	0.009	0.009	0.000	0.000	0.000	0.000
177	A	195	ARG	1	0.847	0.923	44.311	0.133	0.133	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.014	-0.002	47.885	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.924	-0.958	51.218	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.061	-0.018	51.615	0.004	0.004	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.026	-0.022	54.400	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.003	-0.011	49.744	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.004	0.006	53.090	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.017	0.005	49.405	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	203	THR	0	0.003	-0.006	50.340	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.029	-0.034	49.437	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.020	0.011	50.204	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.853	0.930	45.543	0.125	0.125	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.102	0.053	51.751	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.710	-0.845	47.765	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.102	-0.047	46.122	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	GLN	0	-0.018	-0.036	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.894	-0.935	51.268	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	212	TRP	0	0.007	0.011	40.676	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.039	0.017	46.815	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.919	0.967	48.458	0.094	0.094	0.000	0.000	0.000	0.000
197	A	215	SER	0	-0.068	-0.040	47.594	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.055	-0.027	43.315	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.012	-0.004	46.988	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.009	0.009	49.794	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	HIS	0	0.028	0.022	51.739	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	HIS	0	0.001	-0.007	54.981	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.009	-0.010	52.181	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	222	ILE	0	-0.011	0.004	54.444	0.003	0.003	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.715	-0.840	54.176	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	224	HIS	0	0.043	0.039	48.799	0.002	0.002	0.000	0.000	0.000	0.000
207	A	225	SER	0	-0.128	-0.085	53.954	0.000	0.000	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.807	0.883	55.224	0.084	0.084	0.000	0.000	0.000	0.000
209	A	227	PRO	0	-0.016	-0.008	57.517	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.051	0.015	53.463	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	ALA	0	0.020	0.013	58.176	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	ALA	0	-0.007	-0.002	61.032	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.812	-0.899	58.854	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.024	-0.023	57.862	0.000	0.000	0.000	0.000	0.000	0.000
215	A	233	ALA	0	-0.016	-0.011	60.615	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.009	0.003	63.643	0.002	0.002	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.066	-0.031	58.727	0.000	0.000	0.000	0.000	0.000	0.000
218	A	236	GLY	0	-0.028	-0.004	63.400	0.001	0.001	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.034	-0.026	60.328	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.011	0.016	63.985	0.000	0.000	0.000	0.000	0.000	0.000
221	A	239	ALA	0	0.001	0.006	61.942	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	240	PRO	0	0.018	0.001	56.788	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.014	0.020	56.671	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	PHE	0	0.014	0.003	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	VAL	0	0.009	0.007	51.429	0.001	0.001	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.026	-0.003	42.371	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	245	SER	0	-0.025	-0.036	47.629	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	THR	0	-0.052	-0.060	42.665	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	247	THR	0	0.014	-0.013	42.969	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	248	HIS	0	-0.034	0.004	45.109	0.005	0.005	0.000	0.000	0.000	0.000
231	A	249	THR	0	0.050	-0.010	46.796	0.008	0.008	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.810	-0.925	49.005	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.776	0.897	50.794	0.105	0.105	0.000	0.000	0.000	0.000
234	A	252	HIS	0	0.027	0.009	50.920	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	ALA	0	0.053	0.043	52.899	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.042	0.018	54.494	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	GLU	-1	-0.840	-0.923	57.006	-0.076	-0.076	0.000	0.000	0.000	0.000
238	A	256	ILE	0	-0.024	-0.017	52.193	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	ALA	0	0.012	0.005	56.546	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ASP	-1	-0.859	-0.921	58.845	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	259	LEU	0	-0.103	-0.046	56.657	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.069	-0.012	55.434	0.000	0.000	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.030	0.016	59.245	0.003	0.003	0.000	0.000	0.000	0.000
244	A	262	PRO	0	0.000	-0.024	60.396	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	GLN	0	-0.053	-0.026	60.158	0.001	0.001	0.000	0.000	0.000	0.000
246	A	264	GLY	0	0.035	0.032	57.782	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	265	ARG	1	0.724	0.848	52.577	0.098	0.098	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.030	0.013	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	CYS	0	-0.064	-0.025	45.559	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	268	LEU	0	0.002	0.016	45.480	0.002	0.002	0.000	0.000	0.000	0.000
251	A	269	ILE	0	-0.014	-0.019	40.035	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.830	-0.872	40.661	-0.142	-0.142	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.847	-0.913	39.260	-0.172	-0.172	0.000	0.000	0.000	0.000
254	A	272	PRO	0	-0.070	-0.018	42.674	0.002	0.002	0.000	0.000	0.000	0.000
255	A	273	SER	0	0.012	-0.002	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	274	ALA	0	-0.085	-0.045	46.858	0.003	0.003	0.000	0.000	0.000	0.000
257	A	275	PHE	0	0.026	0.025	49.372	0.003	0.003	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.819	-0.914	51.214	-0.078	-0.078	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.012	-0.007	52.501	0.001	0.001	0.000	0.000	0.000	0.000
260	A	278	MET	0	-0.054	-0.033	55.024	0.002	0.002	0.000	0.000	0.000	0.000
261	A	279	LEU	0	-0.007	0.008	56.080	0.003	0.003	0.000	0.000	0.000	0.000
262	A	280	PHE	0	0.000	-0.005	54.727	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.960	0.988	58.644	0.071	0.071	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.951	0.976	60.969	0.063	0.063	0.000	0.000	0.000	0.000
265	A	283	LYS	1	0.789	0.881	61.260	0.077	0.077	0.000	0.000	0.000	0.000
266	A	284	ALA	0	-0.008	-0.002	60.550	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	285	VAL	0	-0.014	0.014	55.422	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	-0.020	-0.029	52.947	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.004	-0.023	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.010	0.026	47.114	0.003	0.003	0.000	0.000	0.000	0.000
271	A	289	HIS	0	0.081	0.039	42.829	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	290	GLH	0	-0.027	-0.047	38.484	0.003	0.003	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.014	0.014	35.591	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	292	MET	0	0.008	0.019	30.678	0.001	0.001	0.000	0.000	0.000	0.000
275	A	293	PHE	0	0.084	0.024	29.058	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	294	THR	0	0.006	0.012	33.063	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.748	0.823	34.858	0.176	0.176	0.000	0.000	0.000	0.000
278	A	296	PRO	0	0.011	0.002	29.394	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	MET	0	-0.092	-0.036	30.506	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	298	PHE	0	-0.027	-0.029	31.867	0.003	0.003	0.000	0.000	0.000	0.000
281	A	299	GLY	0	0.008	0.029	32.653	0.005	0.005	0.000	0.000	0.000	0.000
282	A	300	THR	0	-0.056	-0.056	33.274	0.008	0.008	0.000	0.000	0.000	0.000
283	A	301	PRO	0	0.019	-0.004	35.879	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.790	-0.863	37.644	-0.172	-0.172	0.000	0.000	0.000	0.000
285	A	303	MET	0	-0.006	0.018	29.837	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	304	SER	0	0.019	0.004	33.004	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	305	GLU	-1	-0.873	-0.930	34.038	-0.180	-0.180	0.000	0.000	0.000	0.000
288	A	306	GLN	0	-0.045	-0.039	32.627	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	307	GLY	0	0.089	0.050	31.719	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	308	ARG	1	0.821	0.894	32.395	0.182	0.182	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.008	0.022	35.734	0.005	0.005	0.000	0.000	0.000	0.000
292	A	310	LEU	0	0.005	0.017	30.347	0.005	0.005	0.000	0.000	0.000	0.000
293	A	311	ASN	0	-0.051	-0.044	31.636	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.814	-0.871	34.761	-0.156	-0.156	0.000	0.000	0.000	0.000
295	A	313	VAL	0	0.006	-0.007	35.908	0.006	0.006	0.000	0.000	0.000	0.000
296	A	314	SER	0	-0.049	-0.045	32.534	0.009	0.009	0.000	0.000	0.000	0.000
297	A	315	ARG	1	0.780	0.858	35.375	0.162	0.162	0.000	0.000	0.000	0.000
298	A	316	LEU	0	-0.014	-0.010	38.126	0.009	0.009	0.000	0.000	0.000	0.000
299	A	317	VAL	0	-0.021	-0.009	35.763	0.007	0.007	0.000	0.000	0.000	0.000
300	A	318	ASP	-1	-0.784	-0.856	35.262	-0.204	-0.204	0.000	0.000	0.000	0.000
301	A	319	GLU	-1	-0.950	-0.983	38.388	-0.137	-0.137	0.000	0.000	0.000	0.000
302	A	320	GLY	0	0.002	0.010	41.215	0.008	0.008	0.000	0.000	0.000	0.000
303	A	321	ARG	1	0.797	0.902	42.820	0.132	0.132	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.054	-0.022	39.701	0.004	0.004	0.000	0.000	0.000	0.000
305	A	323	ARG	1	0.899	0.941	39.971	0.136	0.136	0.000	0.000	0.000	0.000
306	A	324	THR	0	0.033	-0.001	34.351	0.001	0.001	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.002	-0.007	36.681	0.006	0.006	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.006	0.009	32.012	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	THR	0	-0.112	-0.073	35.367	0.009	0.009	0.000	0.000	0.000	0.000
310	A	328	ASN	0	-0.053	-0.020	34.255	0.011	0.011	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.818	0.881	29.445	0.259	0.259	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.022	-0.007	28.240	0.012	0.012	0.000	0.000	0.000	0.000
313	A	331	SER	0	0.023	0.033	24.793	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	332	PRO	0	-0.036	-0.013	20.688	0.028	0.028	0.000	0.000	0.000	0.000
315	A	333	ILE	0	0.005	-0.019	20.028	0.040	0.040	0.000	0.000	0.000	0.000
316	A	334	ASN	0	0.015	0.009	19.714	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	335	ALA	0	0.046	0.008	21.189	0.031	0.031	0.000	0.000	0.000	0.000
318	A	336	ALA	0	-0.038	-0.011	23.040	0.034	0.034	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.005	-0.027	25.005	0.051	0.051	0.000	0.000	0.000	0.000
320	A	338	LEU	0	0.021	0.015	22.428	0.023	0.023	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.907	0.971	26.376	0.279	0.279	0.000	0.000	0.000	0.000
322	A	340	GLN	0	-0.001	0.011	28.726	0.029	0.029	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.014	0.001	28.945	0.017	0.017	0.000	0.000	0.000	0.000
324	A	342	HIS	0	0.037	0.015	27.369	0.029	0.029	0.000	0.000	0.000	0.000
325	A	343	ALA	0	-0.007	0.005	31.532	0.015	0.015	0.000	0.000	0.000	0.000
326	A	344	LEU	0	0.000	0.002	34.226	0.013	0.013	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.023	0.000	33.169	0.013	0.013	0.000	0.000	0.000	0.000
328	A	346	GLU	-1	-0.768	-0.873	33.747	-0.191	-0.191	0.000	0.000	0.000	0.000
329	A	347	SER	0	-0.078	-0.029	37.208	0.013	0.013	0.000	0.000	0.000	0.000
330	A	348	GLY	0	0.005	0.006	39.534	0.009	0.009	0.000	0.000	0.000	0.000
331	A	349	THR	0	-0.073	-0.044	40.973	0.006	0.006	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.018	0.000	38.221	0.004	0.004	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.945	0.984	40.193	0.155	0.155	0.000	0.000	0.000	0.000
334	A	352	GLY	0	-0.026	-0.005	39.022	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	353	LYS	1	0.759	0.886	31.834	0.261	0.261	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.029	0.021	30.935	0.004	0.004	0.000	0.000	0.000	0.000
337	A	355	VAL	0	-0.024	-0.016	27.749	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	356	ILE	0	-0.040	-0.007	24.382	0.016	0.016	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.843	-0.926	23.711	-0.361	-0.361	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.031	0.013	20.622	0.017	0.017	0.000	0.000	0.000	0.000
341	A	359	PHE	0	0.042	0.029	16.022	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.022	0.002	17.638	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.017	0.002	18.543	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:19:TYR)