FMO DATABASE

FMODB ID: V5YR1

Calculation Name: 4HUQ-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: T

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2741084.569673
FMO2-HF: Nuclear repulsion	2644187.726585
FMO2-HF: Total energy	-96896.843088
FMO2-MP2: Total energy	-97178.199956

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(T:6:PHE)

Summations of interaction energy for fragment #1(T:6:PHE)

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.
-14.397	-5.543	1.65	-3.09	-7.412	0.006

Interaction energy analysis for fragmet #1(T:6:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.003

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	T	8	ARG	1	0.931	0.962	3.567	-7.387	-4.035	0.041	-1.364	-2.028	0.001
4	T	9	TYR	0	0.041	0.012	2.265	-1.607	-0.442	0.541	-0.429	-1.277	0.002
5	T	10	LEU	0	-0.054	-0.022	3.200	-0.739	0.148	0.031	-0.305	-0.613	-0.002
6	T	11	PRO	0	-0.012	0.046	4.486	-0.422	-0.287	-0.001	-0.001	-0.133	0.000
7	T	12	LEU	0	0.036	-0.015	6.971	0.061	0.061	0.000	0.000	0.000	0.000
8	T	13	ASP	-1	-0.778	-0.876	8.982	-0.139	-0.139	0.000	0.000	0.000	0.000
9	T	14	SER	0	-0.019	-0.024	12.541	0.002	0.002	0.000	0.000	0.000	0.000
10	T	15	VAL	0	0.041	0.016	14.897	0.009	0.009	0.000	0.000	0.000	0.000
11	T	16	VAL	0	-0.099	0.004	14.312	0.014	0.014	0.000	0.000	0.000	0.000
12	T	17	HIS	0	0.067	0.032	16.151	-0.023	-0.023	0.000	0.000	0.000	0.000
13	T	18	ARG	1	0.762	0.870	9.102	0.314	0.314	0.000	0.000	0.000	0.000
14	T	19	LEU	0	-0.022	-0.016	13.412	-0.019	-0.019	0.000	0.000	0.000	0.000
15	T	20	ASP	-1	-0.743	-0.890	15.672	-0.153	-0.153	0.000	0.000	0.000	0.000
16	T	21	PRO	0	0.069	0.029	12.386	0.009	0.009	0.000	0.000	0.000	0.000
17	T	22	ARG	1	0.930	0.965	14.615	0.164	0.164	0.000	0.000	0.000	0.000
18	T	23	ALA	0	0.056	0.046	17.353	0.007	0.007	0.000	0.000	0.000	0.000
19	T	24	LYS	1	0.905	0.932	11.745	0.237	0.237	0.000	0.000	0.000	0.000
20	T	25	LEU	0	-0.004	0.025	12.445	0.003	0.003	0.000	0.000	0.000	0.000
21	T	26	MET	0	0.066	0.038	16.194	0.003	0.003	0.000	0.000	0.000	0.000
22	T	27	LEU	0	0.008	0.006	18.756	0.008	0.008	0.000	0.000	0.000	0.000
23	T	28	SER	0	-0.077	-0.065	15.741	0.003	0.003	0.000	0.000	0.000	0.000
24	T	29	PHE	0	-0.037	-0.017	17.846	0.006	0.006	0.000	0.000	0.000	0.000
25	T	30	CYS	0	-0.019	-0.014	19.825	0.011	0.011	0.000	0.000	0.000	0.000
26	T	31	TYR	0	-0.024	-0.035	20.582	0.008	0.008	0.000	0.000	0.000	0.000
27	T	32	ILE	0	0.015	-0.001	19.514	0.008	0.008	0.000	0.000	0.000	0.000
28	T	33	ILE	0	0.007	0.000	23.478	0.007	0.007	0.000	0.000	0.000	0.000
29	T	34	VAL	0	0.005	0.009	25.844	0.005	0.005	0.000	0.000	0.000	0.000
30	T	35	VAL	0	-0.017	-0.015	24.523	0.006	0.006	0.000	0.000	0.000	0.000
31	T	36	PHE	0	-0.015	-0.012	26.311	0.004	0.004	0.000	0.000	0.000	0.000
32	T	37	LEU	0	-0.011	0.008	30.158	0.002	0.002	0.000	0.000	0.000	0.000
33	T	38	ALA	0	-0.043	-0.006	30.985	0.003	0.003	0.000	0.000	0.000	0.000
34	T	39	ASN	0	-0.022	-0.009	32.710	0.002	0.002	0.000	0.000	0.000	0.000
35	T	40	ASN	0	0.010	-0.007	35.715	0.004	0.004	0.000	0.000	0.000	0.000
36	T	41	ILE	0	0.075	0.036	36.179	0.000	0.000	0.000	0.000	0.000	0.000
37	T	42	TRP	0	0.042	0.009	35.671	-0.001	-0.001	0.000	0.000	0.000	0.000
38	T	43	SER	0	0.031	0.013	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
39	T	44	TYR	0	0.028	-0.004	29.223	-0.004	-0.004	0.000	0.000	0.000	0.000
40	T	45	ALA	0	-0.003	0.016	30.588	-0.001	-0.001	0.000	0.000	0.000	0.000
41	T	46	ILE	0	0.044	0.025	29.910	-0.002	-0.002	0.000	0.000	0.000	0.000
42	T	47	LEU	0	0.008	0.012	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
43	T	48	ILE	0	0.013	0.038	26.067	-0.004	-0.004	0.000	0.000	0.000	0.000
44	T	49	ALA	0	0.002	0.012	26.113	-0.003	-0.003	0.000	0.000	0.000	0.000
45	T	50	PHE	0	0.024	0.008	22.008	-0.004	-0.004	0.000	0.000	0.000	0.000
46	T	51	THR	0	0.004	-0.012	21.175	-0.010	-0.010	0.000	0.000	0.000	0.000
47	T	52	VAL	0	0.014	0.013	21.500	-0.004	-0.004	0.000	0.000	0.000	0.000
48	T	53	GLY	0	0.016	0.016	22.340	-0.003	-0.003	0.000	0.000	0.000	0.000
49	T	54	ALA	0	-0.012	0.006	19.116	-0.006	-0.006	0.000	0.000	0.000	0.000
50	T	55	ILE	0	0.011	0.012	17.669	-0.011	-0.011	0.000	0.000	0.000	0.000
51	T	56	LEU	0	-0.018	-0.004	18.235	-0.003	-0.003	0.000	0.000	0.000	0.000
52	T	57	SER	0	-0.077	-0.051	19.698	-0.008	-0.008	0.000	0.000	0.000	0.000
53	T	58	SER	0	-0.020	-0.056	14.661	-0.010	-0.010	0.000	0.000	0.000	0.000
54	T	59	LYS	1	0.826	0.898	14.819	0.087	0.087	0.000	0.000	0.000	0.000
55	T	60	ILE	0	0.048	0.045	11.098	0.008	0.008	0.000	0.000	0.000	0.000
56	T	61	SER	0	0.022	-0.011	14.406	0.022	0.022	0.000	0.000	0.000	0.000
57	T	62	LEU	0	0.052	0.016	16.531	0.002	0.002	0.000	0.000	0.000	0.000
58	T	63	GLY	0	0.007	0.010	17.482	-0.011	-0.011	0.000	0.000	0.000	0.000
59	T	64	PHE	0	-0.010	-0.006	10.666	0.026	0.026	0.000	0.000	0.000	0.000
60	T	65	PHE	0	0.079	0.037	13.927	0.001	0.001	0.000	0.000	0.000	0.000
61	T	66	LEU	0	0.035	0.019	15.941	0.004	0.004	0.000	0.000	0.000	0.000
62	T	67	LYS	1	0.862	0.925	13.756	-0.230	-0.230	0.000	0.000	0.000	0.000
63	T	68	GLY	0	0.028	0.022	13.916	0.022	0.022	0.000	0.000	0.000	0.000
64	T	69	ILE	0	0.017	0.005	14.805	-0.003	-0.003	0.000	0.000	0.000	0.000
65	T	70	ARG	1	0.925	0.967	13.842	-0.290	-0.290	0.000	0.000	0.000	0.000
66	T	71	PRO	0	-0.005	-0.005	14.783	0.006	0.006	0.000	0.000	0.000	0.000
67	T	72	LEU	0	0.035	0.014	18.047	-0.009	-0.009	0.000	0.000	0.000	0.000
68	T	73	LEU	0	-0.003	-0.003	20.501	-0.009	-0.009	0.000	0.000	0.000	0.000
69	T	74	TRP	0	-0.015	-0.006	21.991	-0.006	-0.006	0.000	0.000	0.000	0.000
70	T	75	LEU	0	0.042	0.033	23.175	-0.003	-0.003	0.000	0.000	0.000	0.000
71	T	76	ILE	0	0.018	0.025	22.021	-0.002	-0.002	0.000	0.000	0.000	0.000
72	T	77	VAL	0	0.014	0.001	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
73	T	78	PHE	0	0.009	0.005	28.568	-0.004	-0.004	0.000	0.000	0.000	0.000
74	T	79	THR	0	-0.026	-0.036	28.241	-0.005	-0.005	0.000	0.000	0.000	0.000
75	T	80	VAL	0	0.028	0.004	29.782	-0.001	-0.001	0.000	0.000	0.000	0.000
76	T	81	VAL	0	0.010	0.004	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
77	T	82	LEU	0	-0.037	-0.022	33.949	-0.001	-0.001	0.000	0.000	0.000	0.000
78	T	83	GLN	0	-0.022	0.013	34.170	-0.005	-0.005	0.000	0.000	0.000	0.000
79	T	84	LEU	0	-0.026	0.010	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
80	T	85	LEU	0	-0.011	-0.015	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
81	T	86	PHE	0	-0.037	-0.022	39.145	0.000	0.000	0.000	0.000	0.000	0.000
82	T	87	SER	0	0.026	0.027	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
83	T	100	ILE	0	-0.036	-0.027	42.771	-0.001	-0.001	0.000	0.000	0.000	0.000
84	T	101	ASN	0	-0.025	-0.012	45.167	0.000	0.000	0.000	0.000	0.000	0.000
85	T	102	VAL	0	0.032	0.017	41.435	-0.001	-0.001	0.000	0.000	0.000	0.000
86	T	103	THR	0	0.026	0.023	43.514	0.000	0.000	0.000	0.000	0.000	0.000
87	T	104	GLN	0	0.021	0.001	42.973	0.001	0.001	0.000	0.000	0.000	0.000
88	T	105	ASP	-1	-0.870	-0.949	42.351	0.001	0.001	0.000	0.000	0.000	0.000
89	T	106	GLY	0	0.041	0.027	39.702	-0.001	-0.001	0.000	0.000	0.000	0.000
90	T	107	LEU	0	-0.020	-0.017	37.022	0.000	0.000	0.000	0.000	0.000	0.000
91	T	108	ILE	0	-0.006	-0.011	36.884	0.000	0.000	0.000	0.000	0.000	0.000
92	T	109	ASN	0	0.005	-0.007	36.003	-0.003	-0.003	0.000	0.000	0.000	0.000
93	T	110	ALA	0	-0.014	0.013	32.989	-0.002	-0.002	0.000	0.000	0.000	0.000
94	T	111	GLY	0	0.015	0.012	31.752	0.000	0.000	0.000	0.000	0.000	0.000
95	T	112	TYR	0	0.028	0.019	30.694	-0.004	-0.004	0.000	0.000	0.000	0.000
96	T	113	ILE	0	0.036	0.010	28.969	-0.003	-0.003	0.000	0.000	0.000	0.000
97	T	114	PHE	0	0.002	0.001	26.780	-0.001	-0.001	0.000	0.000	0.000	0.000
98	T	115	VAL	0	0.035	0.013	26.441	-0.001	-0.001	0.000	0.000	0.000	0.000
99	T	116	ARG	1	0.908	0.961	25.684	0.023	0.023	0.000	0.000	0.000	0.000
100	T	117	PHE	0	-0.021	-0.034	22.608	-0.007	-0.007	0.000	0.000	0.000	0.000
101	T	118	LEU	0	-0.036	-0.013	21.879	-0.005	-0.005	0.000	0.000	0.000	0.000
102	T	119	LEU	0	0.006	0.009	20.865	-0.009	-0.009	0.000	0.000	0.000	0.000
103	T	120	ILE	0	-0.014	0.001	19.394	-0.012	-0.012	0.000	0.000	0.000	0.000
104	T	121	ILE	0	0.021	0.015	16.737	-0.014	-0.014	0.000	0.000	0.000	0.000
105	T	122	MET	0	-0.042	-0.023	16.135	-0.014	-0.014	0.000	0.000	0.000	0.000
106	T	123	MET	0	0.030	0.038	16.314	-0.015	-0.015	0.000	0.000	0.000	0.000
107	T	124	SER	0	0.041	0.010	14.178	-0.014	-0.014	0.000	0.000	0.000	0.000
108	T	125	THR	0	-0.048	-0.041	11.865	-0.042	-0.042	0.000	0.000	0.000	0.000
109	T	126	LEU	0	0.047	0.026	10.970	-0.048	-0.048	0.000	0.000	0.000	0.000
110	T	127	LEU	0	-0.030	0.026	10.607	-0.035	-0.035	0.000	0.000	0.000	0.000
111	T	128	THR	0	-0.015	0.000	6.445	-0.035	-0.035	0.000	0.000	0.000	0.000
112	T	129	LEU	0	-0.016	-0.009	6.557	-0.117	-0.117	0.000	0.000	0.000	0.000
113	T	130	SER	0	-0.008	-0.016	7.866	-0.039	-0.039	0.000	0.000	0.000	0.000
114	T	131	THR	0	-0.022	-0.052	7.503	0.035	0.035	0.000	0.000	0.000	0.000
115	T	132	GLN	0	0.010	0.021	4.953	-0.228	-0.228	0.000	0.000	0.000	0.000
116	T	133	PRO	0	0.068	0.033	2.848	-2.549	-0.645	0.908	-0.696	-2.116	0.007
117	T	134	LEU	0	0.054	0.041	4.598	-0.610	-0.309	0.000	-0.022	-0.279	0.000
118	T	135	ASP	-1	-0.791	-0.881	7.931	-0.436	-0.436	0.000	0.000	0.000	0.000
119	T	136	ILE	0	-0.018	-0.015	7.335	-0.035	-0.035	0.000	0.000	0.000	0.000
120	T	137	ALA	0	-0.006	-0.001	8.916	-0.023	-0.023	0.000	0.000	0.000	0.000
121	T	138	THR	0	-0.031	-0.036	10.671	-0.006	-0.006	0.000	0.000	0.000	0.000
122	T	139	GLY	0	-0.010	-0.004	13.049	0.013	0.013	0.000	0.000	0.000	0.000
123	T	140	LEU	0	0.021	-0.006	11.846	0.014	0.014	0.000	0.000	0.000	0.000
124	T	141	ALA	0	0.035	0.021	14.960	0.015	0.015	0.000	0.000	0.000	0.000
125	T	142	SER	0	-0.028	-0.015	16.906	0.017	0.017	0.000	0.000	0.000	0.000
126	T	143	LEU	0	-0.039	-0.012	17.266	0.011	0.011	0.000	0.000	0.000	0.000
127	T	144	MET	0	0.035	0.019	16.276	0.003	0.003	0.000	0.000	0.000	0.000
128	T	145	LYS	1	0.927	0.966	20.720	0.170	0.170	0.000	0.000	0.000	0.000
129	T	146	PRO	0	-0.028	-0.005	22.832	0.005	0.005	0.000	0.000	0.000	0.000
130	T	147	LEU	0	0.072	0.033	22.010	0.004	0.004	0.000	0.000	0.000	0.000
131	T	148	ARG	1	0.797	0.861	24.343	0.127	0.127	0.000	0.000	0.000	0.000
132	T	149	TRP	0	-0.009	-0.004	27.031	0.006	0.006	0.000	0.000	0.000	0.000
133	T	150	VAL	0	-0.061	-0.026	28.045	0.006	0.006	0.000	0.000	0.000	0.000
134	T	151	LYS	1	0.933	0.960	29.155	0.070	0.070	0.000	0.000	0.000	0.000
135	T	152	VAL	0	0.018	0.018	22.557	-0.001	-0.001	0.000	0.000	0.000	0.000
136	T	153	PRO	0	0.053	0.018	23.037	-0.005	-0.005	0.000	0.000	0.000	0.000
137	T	154	VAL	0	0.015	0.007	19.591	-0.013	-0.013	0.000	0.000	0.000	0.000
138	T	155	ASP	-1	-0.752	-0.841	19.253	-0.163	-0.163	0.000	0.000	0.000	0.000
139	T	156	THR	0	0.052	0.014	19.066	-0.017	-0.017	0.000	0.000	0.000	0.000
140	T	157	LEU	0	-0.005	0.006	17.387	-0.018	-0.018	0.000	0.000	0.000	0.000
141	T	158	ALA	0	-0.044	-0.028	15.260	-0.030	-0.030	0.000	0.000	0.000	0.000
142	T	159	MET	0	-0.015	0.026	14.329	-0.035	-0.035	0.000	0.000	0.000	0.000
143	T	160	MET	0	0.024	0.005	14.233	-0.037	-0.037	0.000	0.000	0.000	0.000
144	T	161	LEU	0	0.011	0.019	9.140	-0.042	-0.042	0.000	0.000	0.000	0.000
145	T	162	SER	0	-0.023	-0.027	9.842	-0.097	-0.097	0.000	0.000	0.000	0.000
146	T	163	ILE	0	-0.006	-0.010	9.950	-0.109	-0.109	0.000	0.000	0.000	0.000
147	T	164	ALA	0	0.009	-0.001	9.779	-0.072	-0.072	0.000	0.000	0.000	0.000
148	T	165	LEU	0	-0.053	-0.040	4.739	-0.249	-0.130	-0.001	-0.005	-0.112	0.000
149	T	166	ARG	1	0.917	0.973	5.381	-0.031	-0.031	0.000	0.000	0.000	0.000
150	T	167	PHE	0	0.003	-0.006	7.912	-0.018	-0.018	0.000	0.000	0.000	0.000
151	T	168	VAL	0	0.017	0.027	2.965	-0.537	0.108	0.132	-0.223	-0.554	-0.002
152	T	169	PRO	0	0.013	0.004	3.826	0.164	0.495	0.000	-0.042	-0.290	0.000
153	T	170	THR	0	0.000	0.002	4.963	0.495	0.510	-0.001	-0.003	-0.010	0.000
154	T	171	LEU	0	0.031	0.004	8.527	0.154	0.154	0.000	0.000	0.000	0.000
155	T	172	MET	0	0.001	0.006	4.838	0.150	0.150	0.000	0.000	0.000	0.000
156	T	173	ASP	-1	-0.828	-0.918	7.727	0.592	0.592	0.000	0.000	0.000	0.000
157	T	174	GLU	-1	-0.848	-0.873	9.640	0.106	0.106	0.000	0.000	0.000	0.000
158	T	175	ALA	0	0.012	0.005	10.769	-0.019	-0.019	0.000	0.000	0.000	0.000
159	T	176	THR	0	-0.035	-0.024	10.451	-0.043	-0.043	0.000	0.000	0.000	0.000
160	T	177	LYS	1	0.846	0.913	12.305	-0.440	-0.440	0.000	0.000	0.000	0.000
161	T	178	ILE	0	0.008	0.018	15.469	-0.036	-0.036	0.000	0.000	0.000	0.000
162	T	179	MET	0	-0.019	-0.013	14.912	0.000	0.000	0.000	0.000	0.000	0.000
163	T	180	ASN	0	0.001	-0.007	16.169	-0.018	-0.018	0.000	0.000	0.000	0.000
164	T	181	ALA	0	0.021	0.031	19.194	-0.025	-0.025	0.000	0.000	0.000	0.000
165	T	182	GLN	0	-0.008	-0.014	20.983	-0.034	-0.034	0.000	0.000	0.000	0.000
166	T	183	ARG	1	0.956	0.986	17.612	-0.386	-0.386	0.000	0.000	0.000	0.000
167	T	184	ALA	0	-0.070	-0.031	23.218	-0.015	-0.015	0.000	0.000	0.000	0.000
168	T	185	ARG	1	0.829	0.909	25.176	-0.149	-0.149	0.000	0.000	0.000	0.000
169	T	186	GLY	0	0.012	0.021	27.523	-0.012	-0.012	0.000	0.000	0.000	0.000
170	T	187	VAL	0	-0.040	-0.038	23.053	0.013	0.013	0.000	0.000	0.000	0.000
171	T	188	ASP	-1	-0.866	-0.919	24.649	0.193	0.193	0.000	0.000	0.000	0.000
172	T	189	PHE	0	-0.092	-0.054	19.568	0.006	0.006	0.000	0.000	0.000	0.000
173	T	190	GLY	0	-0.023	0.000	21.658	0.022	0.022	0.000	0.000	0.000	0.000
174	T	191	GLU	-1	-0.847	-0.946	22.401	0.215	0.215	0.000	0.000	0.000	0.000
175	T	192	GLY	0	-0.023	0.004	26.166	-0.011	-0.011	0.000	0.000	0.000	0.000
176	T	193	GLY	0	-0.022	-0.024	27.795	-0.014	-0.014	0.000	0.000	0.000	0.000
177	T	194	LEU	0	0.042	0.015	24.155	0.013	0.013	0.000	0.000	0.000	0.000
178	T	195	PHE	0	0.052	0.033	25.770	0.005	0.005	0.000	0.000	0.000	0.000
179	T	196	LYS	1	0.986	0.990	26.821	-0.114	-0.114	0.000	0.000	0.000	0.000
180	T	197	GLN	0	0.008	0.014	21.709	0.026	0.026	0.000	0.000	0.000	0.000
181	T	198	ALA	0	0.073	0.039	22.439	0.017	0.017	0.000	0.000	0.000	0.000
182	T	199	LYS	1	0.927	0.959	23.100	-0.092	-0.092	0.000	0.000	0.000	0.000
183	T	200	SER	0	-0.022	-0.008	22.852	0.001	0.001	0.000	0.000	0.000	0.000
184	T	201	LEU	0	0.044	0.003	17.916	0.014	0.014	0.000	0.000	0.000	0.000
185	T	202	ILE	0	-0.001	0.019	19.983	0.004	0.004	0.000	0.000	0.000	0.000
186	T	203	PRO	0	0.004	-0.003	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
187	T	204	LEU	0	0.031	0.025	14.652	0.008	0.008	0.000	0.000	0.000	0.000
188	T	205	MET	0	-0.009	-0.028	14.283	-0.002	-0.002	0.000	0.000	0.000	0.000
189	T	206	VAL	0	-0.009	0.000	18.393	-0.018	-0.018	0.000	0.000	0.000	0.000
190	T	207	PRO	0	-0.017	-0.008	19.363	-0.014	-0.014	0.000	0.000	0.000	0.000
191	T	208	LEU	0	0.022	0.009	12.299	-0.015	-0.015	0.000	0.000	0.000	0.000
192	T	209	PHE	0	0.010	0.002	16.391	-0.026	-0.026	0.000	0.000	0.000	0.000
193	T	210	MET	0	0.030	0.031	17.925	-0.026	-0.026	0.000	0.000	0.000	0.000
194	T	211	SER	0	-0.029	-0.026	16.333	-0.031	-0.031	0.000	0.000	0.000	0.000
195	T	212	ALA	0	-0.024	-0.013	14.687	-0.028	-0.028	0.000	0.000	0.000	0.000
196	T	213	PHE	0	0.006	-0.004	16.185	-0.030	-0.030	0.000	0.000	0.000	0.000
197	T	214	ASN	0	0.034	0.008	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
198	T	215	ARG	1	0.838	0.892	14.248	-0.007	-0.007	0.000	0.000	0.000	0.000
199	T	216	ALA	0	-0.069	-0.031	17.532	-0.026	-0.026	0.000	0.000	0.000	0.000
200	T	217	GLU	-1	-0.919	-0.952	18.344	-0.068	-0.068	0.000	0.000	0.000	0.000
201	T	218	ASP	-1	-0.873	-0.944	20.204	-0.076	-0.076	0.000	0.000	0.000	0.000
202	T	219	LEU	0	-0.117	-0.065	15.053	-0.022	-0.022	0.000	0.000	0.000	0.000
203	T	220	SER	0	-0.021	-0.018	19.230	-0.012	-0.012	0.000	0.000	0.000	0.000
204	T	221	THR	0	0.046	0.043	21.375	0.001	0.001	0.000	0.000	0.000	0.000
205	T	222	ALA	0	0.012	0.004	20.924	0.000	0.000	0.000	0.000	0.000	0.000
206	T	223	MET	0	-0.144	-0.086	18.632	-0.019	-0.019	0.000	0.000	0.000	0.000
207	T	224	GLU	-1	-0.891	-0.948	21.963	-0.101	-0.101	0.000	0.000	0.000	0.000
208	T	225	ALA	0	-0.037	0.005	25.453	0.005	0.005	0.000	0.000	0.000	0.000
209	T	226	ARG	1	0.853	0.928	20.299	0.188	0.188	0.000	0.000	0.000	0.000
210	T	227	GLY	0	0.047	0.030	25.123	0.002	0.002	0.000	0.000	0.000	0.000
211	T	228	TYR	0	-0.016	-0.030	21.216	-0.021	-0.021	0.000	0.000	0.000	0.000
212	T	229	GLN	0	-0.004	-0.009	25.730	0.008	0.008	0.000	0.000	0.000	0.000
213	T	230	ASP	-1	-0.820	-0.898	25.972	-0.110	-0.110	0.000	0.000	0.000	0.000
214	T	231	SER	0	-0.049	-0.020	20.992	-0.015	-0.015	0.000	0.000	0.000	0.000
215	T	232	GLU	-1	-0.940	-0.961	23.144	-0.117	-0.117	0.000	0.000	0.000	0.000
216	T	233	HIS	0	0.001	-0.007	25.717	-0.001	-0.001	0.000	0.000	0.000	0.000
217	T	234	ARG	1	0.951	0.979	18.699	0.191	0.191	0.000	0.000	0.000	0.000
218	T	235	SER	0	0.003	0.001	23.982	-0.002	-0.002	0.000	0.000	0.000	0.000
219	T	236	GLN	0	-0.025	-0.024	19.281	-0.005	-0.005	0.000	0.000	0.000	0.000
220	T	237	TYR	0	0.021	0.024	16.464	0.012	0.012	0.000	0.000	0.000	0.000
221	T	238	ARG	1	0.829	0.900	10.184	0.369	0.369	0.000	0.000	0.000	0.000
222	T	239	ILE	0	0.041	0.020	16.817	0.014	0.014	0.000	0.000	0.000	0.000
223	T	240	LEU	0	-0.035	-0.015	14.979	-0.011	-0.011	0.000	0.000	0.000	0.000
224	T	241	THR	0	-0.028	-0.020	18.703	0.009	0.009	0.000	0.000	0.000	0.000
225	T	242	TRP	0	0.051	0.044	20.081	-0.009	-0.009	0.000	0.000	0.000	0.000
226	T	243	GLN	0	0.020	0.010	20.144	0.002	0.002	0.000	0.000	0.000	0.000
227	T	244	ARG	1	1.014	0.989	23.133	0.097	0.097	0.000	0.000	0.000	0.000
228	T	245	ARG	1	0.826	0.900	19.412	0.164	0.164	0.000	0.000	0.000	0.000
229	T	246	ASP	-1	-0.884	-0.938	21.342	-0.131	-0.131	0.000	0.000	0.000	0.000
230	T	247	THR	0	-0.004	0.008	22.385	0.006	0.006	0.000	0.000	0.000	0.000
231	T	248	VAL	0	0.058	0.024	25.047	0.004	0.004	0.000	0.000	0.000	0.000
232	T	249	THR	0	-0.056	-0.018	20.406	0.007	0.007	0.000	0.000	0.000	0.000
233	T	250	TRP	0	0.003	-0.032	21.248	-0.004	-0.004	0.000	0.000	0.000	0.000
234	T	251	LEU	0	0.040	0.036	25.046	0.004	0.004	0.000	0.000	0.000	0.000
235	T	252	LEU	0	-0.012	-0.015	25.790	0.004	0.004	0.000	0.000	0.000	0.000
236	T	253	PHE	0	-0.033	0.009	24.127	0.003	0.003	0.000	0.000	0.000	0.000
237	T	254	LEU	0	0.052	0.012	26.187	0.004	0.004	0.000	0.000	0.000	0.000
238	T	255	LEU	0	-0.033	-0.019	29.456	0.004	0.004	0.000	0.000	0.000	0.000
239	T	256	GLY	0	0.007	0.011	29.114	0.004	0.004	0.000	0.000	0.000	0.000
240	T	257	PHE	0	-0.009	-0.015	29.051	0.003	0.003	0.000	0.000	0.000	0.000
241	T	258	VAL	0	-0.007	-0.015	30.831	0.003	0.003	0.000	0.000	0.000	0.000
242	T	259	ALA	0	0.004	0.006	33.344	0.003	0.003	0.000	0.000	0.000	0.000
243	T	260	ILE	0	-0.071	-0.028	30.565	0.003	0.003	0.000	0.000	0.000	0.000
244	T	261	LEU	0	-0.025	-0.001	33.975	0.002	0.002	0.000	0.000	0.000	0.000
245	T	262	ILE	0	-0.059	-0.016	36.787	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:6:PHE)