FMO DATABASE

FMODB ID: YZRY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2740775.410003
FMO2-HF: Nuclear repulsion	2643881.300748
FMO2-HF: Total energy	-96894.109255
FMO2-MP2: Total energy	-97175.743982

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.
-13.662	-5.544	1.013	-2.459	-6.67	0.002

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 : 0.025 / 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	0.934	0.960	3.028	-8.281	-4.923	0.175	-1.346	-2.188	0.001
4	T	9	TYR	0	0.027	0.009	2.365	-1.291	-0.259	0.307	-0.252	-1.087	-0.001
5	T	10	LEU	0	-0.089	-0.001	3.919	-0.347	0.104	0.003	-0.081	-0.373	0.000
6	T	11	PRO	0	0.007	0.058	5.038	-0.336	-0.234	-0.001	0.000	-0.100	0.000
7	T	12	LEU	0	0.008	-0.021	7.116	0.029	0.029	0.000	0.000	0.000	0.000
8	T	13	ASP	-1	-0.858	-0.915	9.363	-0.032	-0.032	0.000	0.000	0.000	0.000
9	T	14	SER	0	-0.041	-0.039	12.866	-0.001	-0.001	0.000	0.000	0.000	0.000
10	T	15	VAL	0	-0.002	-0.020	15.270	0.004	0.004	0.000	0.000	0.000	0.000
11	T	16	VAL	0	-0.091	0.065	15.045	0.007	0.007	0.000	0.000	0.000	0.000
12	T	17	HIS	0	0.052	0.036	16.594	-0.018	-0.018	0.000	0.000	0.000	0.000
13	T	18	ARG	1	0.874	0.928	9.314	0.163	0.163	0.000	0.000	0.000	0.000
14	T	19	LEU	0	-0.038	-0.029	13.988	-0.013	-0.013	0.000	0.000	0.000	0.000
15	T	20	ASP	-1	-0.771	-0.902	16.258	-0.129	-0.129	0.000	0.000	0.000	0.000
16	T	21	PRO	0	0.057	0.022	13.213	0.005	0.005	0.000	0.000	0.000	0.000
17	T	22	ARG	1	0.950	0.969	15.354	0.170	0.170	0.000	0.000	0.000	0.000
18	T	23	ALA	0	0.050	0.043	17.568	0.005	0.005	0.000	0.000	0.000	0.000
19	T	24	LYS	1	0.943	0.958	12.184	0.158	0.158	0.000	0.000	0.000	0.000
20	T	25	LEU	0	-0.005	0.040	12.517	0.004	0.004	0.000	0.000	0.000	0.000
21	T	26	MET	0	0.059	0.030	16.368	0.002	0.002	0.000	0.000	0.000	0.000
22	T	27	LEU	0	0.010	-0.002	19.539	0.009	0.009	0.000	0.000	0.000	0.000
23	T	28	SER	0	-0.094	-0.077	16.245	0.003	0.003	0.000	0.000	0.000	0.000
24	T	29	PHE	0	-0.046	-0.019	18.407	0.004	0.004	0.000	0.000	0.000	0.000
25	T	30	CYS	0	0.005	-0.005	19.971	0.009	0.009	0.000	0.000	0.000	0.000
26	T	31	TYR	0	-0.032	-0.049	21.153	0.008	0.008	0.000	0.000	0.000	0.000
27	T	32	ILE	0	0.014	-0.001	19.769	0.008	0.008	0.000	0.000	0.000	0.000
28	T	33	ILE	0	0.024	0.006	23.939	0.007	0.007	0.000	0.000	0.000	0.000
29	T	34	VAL	0	0.000	0.006	26.650	0.005	0.005	0.000	0.000	0.000	0.000
30	T	35	VAL	0	-0.014	-0.012	24.986	0.006	0.006	0.000	0.000	0.000	0.000
31	T	36	PHE	0	-0.031	-0.020	26.268	0.004	0.004	0.000	0.000	0.000	0.000
32	T	37	LEU	0	-0.004	0.013	30.695	0.001	0.001	0.000	0.000	0.000	0.000
33	T	38	ALA	0	-0.052	-0.010	31.539	0.003	0.003	0.000	0.000	0.000	0.000
34	T	39	ASN	0	-0.008	0.001	33.207	0.000	0.000	0.000	0.000	0.000	0.000
35	T	40	ASN	0	-0.020	-0.019	36.200	0.004	0.004	0.000	0.000	0.000	0.000
36	T	41	ILE	0	0.097	0.045	36.618	0.000	0.000	0.000	0.000	0.000	0.000
37	T	42	TRP	0	0.039	0.006	36.244	-0.001	-0.001	0.000	0.000	0.000	0.000
38	T	43	SER	0	0.033	0.005	34.234	0.000	0.000	0.000	0.000	0.000	0.000
39	T	44	TYR	0	0.010	-0.011	29.837	-0.003	-0.003	0.000	0.000	0.000	0.000
40	T	45	ALA	0	-0.005	0.017	31.256	0.000	0.000	0.000	0.000	0.000	0.000
41	T	46	ILE	0	0.040	0.026	30.848	-0.001	-0.001	0.000	0.000	0.000	0.000
42	T	47	LEU	0	0.032	0.017	26.331	-0.002	-0.002	0.000	0.000	0.000	0.000
43	T	48	ILE	0	0.007	0.062	26.780	-0.001	-0.001	0.000	0.000	0.000	0.000
44	T	49	ALA	0	0.001	0.012	26.795	0.000	0.000	0.000	0.000	0.000	0.000
45	T	50	PHE	0	0.026	0.007	22.764	-0.001	-0.001	0.000	0.000	0.000	0.000
46	T	51	THR	0	-0.009	-0.028	21.952	-0.007	-0.007	0.000	0.000	0.000	0.000
47	T	52	VAL	0	0.027	0.023	22.179	0.000	0.000	0.000	0.000	0.000	0.000
48	T	53	GLY	0	0.015	0.015	22.952	0.000	0.000	0.000	0.000	0.000	0.000
49	T	54	ALA	0	-0.017	0.015	19.785	-0.003	-0.003	0.000	0.000	0.000	0.000
50	T	55	ILE	0	0.022	0.011	18.391	-0.004	-0.004	0.000	0.000	0.000	0.000
51	T	56	LEU	0	-0.041	-0.017	18.779	0.002	0.002	0.000	0.000	0.000	0.000
52	T	57	SER	0	-0.074	-0.063	20.179	-0.003	-0.003	0.000	0.000	0.000	0.000
53	T	58	SER	0	0.003	-0.077	15.270	-0.005	-0.005	0.000	0.000	0.000	0.000
54	T	59	LYS	1	0.914	0.930	15.292	0.038	0.038	0.000	0.000	0.000	0.000
55	T	60	ILE	0	0.017	0.040	11.660	0.010	0.010	0.000	0.000	0.000	0.000
56	T	61	SER	0	0.026	-0.005	14.797	0.014	0.014	0.000	0.000	0.000	0.000
57	T	62	LEU	0	0.056	0.010	16.813	0.001	0.001	0.000	0.000	0.000	0.000
58	T	63	GLY	0	0.009	0.004	17.714	-0.011	-0.011	0.000	0.000	0.000	0.000
59	T	64	PHE	0	-0.018	-0.006	10.586	0.026	0.026	0.000	0.000	0.000	0.000
60	T	65	PHE	0	0.070	0.028	14.243	0.002	0.002	0.000	0.000	0.000	0.000
61	T	66	LEU	0	0.043	0.027	16.400	0.000	0.000	0.000	0.000	0.000	0.000
62	T	67	LYS	1	0.848	0.917	13.951	-0.296	-0.296	0.000	0.000	0.000	0.000
63	T	68	GLY	0	0.032	0.031	14.103	0.019	0.019	0.000	0.000	0.000	0.000
64	T	69	ILE	0	0.009	0.004	14.990	-0.009	-0.009	0.000	0.000	0.000	0.000
65	T	70	ARG	1	0.949	0.975	14.912	-0.311	-0.311	0.000	0.000	0.000	0.000
66	T	71	PRO	0	-0.012	-0.006	15.024	0.003	0.003	0.000	0.000	0.000	0.000
67	T	72	LEU	0	0.036	0.011	18.208	-0.012	-0.012	0.000	0.000	0.000	0.000
68	T	73	LEU	0	0.004	0.002	20.745	-0.009	-0.009	0.000	0.000	0.000	0.000
69	T	74	TRP	0	-0.012	0.006	21.995	-0.007	-0.007	0.000	0.000	0.000	0.000
70	T	75	LEU	0	0.028	0.021	23.635	-0.004	-0.004	0.000	0.000	0.000	0.000
71	T	76	ILE	0	0.016	0.014	22.336	-0.002	-0.002	0.000	0.000	0.000	0.000
72	T	77	VAL	0	0.025	0.008	26.516	-0.003	-0.003	0.000	0.000	0.000	0.000
73	T	78	PHE	0	0.013	0.007	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
74	T	79	THR	0	-0.030	-0.023	28.147	-0.005	-0.005	0.000	0.000	0.000	0.000
75	T	80	VAL	0	0.017	-0.010	29.968	-0.002	-0.002	0.000	0.000	0.000	0.000
76	T	81	VAL	0	0.011	0.006	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	T	82	LEU	0	-0.021	-0.015	34.219	-0.001	-0.001	0.000	0.000	0.000	0.000
78	T	83	GLN	0	0.003	0.033	34.620	-0.006	-0.006	0.000	0.000	0.000	0.000
79	T	84	LEU	0	-0.009	0.026	36.267	-0.002	-0.002	0.000	0.000	0.000	0.000
80	T	85	LEU	0	-0.009	-0.016	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
81	T	86	PHE	0	-0.063	-0.034	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
82	T	87	SER	0	0.007	0.001	39.760	-0.003	-0.003	0.000	0.000	0.000	0.000
83	T	100	ILE	0	-0.019	-0.026	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
84	T	101	ASN	0	-0.032	-0.011	45.428	0.001	0.001	0.000	0.000	0.000	0.000
85	T	102	VAL	0	0.045	0.028	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
86	T	103	THR	0	0.017	0.021	43.816	0.000	0.000	0.000	0.000	0.000	0.000
87	T	104	GLN	0	0.040	0.000	43.273	0.002	0.002	0.000	0.000	0.000	0.000
88	T	105	ASP	-1	-0.903	-0.956	42.662	0.004	0.004	0.000	0.000	0.000	0.000
89	T	106	GLY	0	0.034	0.018	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
90	T	107	LEU	0	-0.021	-0.019	37.026	0.000	0.000	0.000	0.000	0.000	0.000
91	T	108	ILE	0	0.021	0.005	37.184	0.001	0.001	0.000	0.000	0.000	0.000
92	T	109	ASN	0	-0.009	-0.014	36.380	-0.003	-0.003	0.000	0.000	0.000	0.000
93	T	110	ALA	0	-0.028	0.005	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
94	T	111	GLY	0	0.010	0.010	32.070	0.001	0.001	0.000	0.000	0.000	0.000
95	T	112	TYR	0	0.059	0.037	30.783	-0.003	-0.003	0.000	0.000	0.000	0.000
96	T	113	ILE	0	0.022	0.007	29.217	-0.001	-0.001	0.000	0.000	0.000	0.000
97	T	114	PHE	0	0.009	0.000	26.473	0.000	0.000	0.000	0.000	0.000	0.000
98	T	115	VAL	0	0.041	0.019	26.754	0.001	0.001	0.000	0.000	0.000	0.000
99	T	116	ARG	1	0.904	0.961	26.184	0.018	0.018	0.000	0.000	0.000	0.000
100	T	117	PHE	0	-0.024	-0.039	22.854	-0.006	-0.006	0.000	0.000	0.000	0.000
101	T	118	LEU	0	-0.034	-0.011	22.193	-0.003	-0.003	0.000	0.000	0.000	0.000
102	T	119	LEU	0	0.021	0.014	21.214	-0.005	-0.005	0.000	0.000	0.000	0.000
103	T	120	ILE	0	-0.013	0.005	19.862	-0.011	-0.011	0.000	0.000	0.000	0.000
104	T	121	ILE	0	0.009	0.003	16.943	-0.012	-0.012	0.000	0.000	0.000	0.000
105	T	122	MET	0	-0.048	-0.043	16.502	-0.007	-0.007	0.000	0.000	0.000	0.000
106	T	123	MET	0	0.032	0.041	16.921	-0.005	-0.005	0.000	0.000	0.000	0.000
107	T	124	SER	0	-0.019	-0.016	14.716	-0.016	-0.016	0.000	0.000	0.000	0.000
108	T	125	THR	0	0.018	0.007	12.238	-0.028	-0.028	0.000	0.000	0.000	0.000
109	T	126	LEU	0	0.044	0.022	11.558	-0.021	-0.021	0.000	0.000	0.000	0.000
110	T	127	LEU	0	-0.038	0.031	11.154	-0.013	-0.013	0.000	0.000	0.000	0.000
111	T	128	THR	0	-0.002	0.012	6.785	-0.028	-0.028	0.000	0.000	0.000	0.000
112	T	129	LEU	0	0.002	-0.004	7.359	-0.022	-0.022	0.000	0.000	0.000	0.000
113	T	130	SER	0	-0.048	-0.056	8.463	-0.011	-0.011	0.000	0.000	0.000	0.000
114	T	131	THR	0	-0.026	-0.086	8.292	-0.012	-0.012	0.000	0.000	0.000	0.000
115	T	132	GLN	0	0.040	0.036	5.622	0.002	0.002	0.000	0.000	0.000	0.000
116	T	133	PRO	0	0.098	0.041	2.915	-2.177	-0.503	0.405	-0.482	-1.598	0.004
117	T	134	LEU	0	0.058	0.034	4.475	-0.554	-0.265	0.000	-0.020	-0.268	0.000
118	T	135	ASP	-1	-0.875	-0.928	7.640	-0.371	-0.371	0.000	0.000	0.000	0.000
119	T	136	ILE	0	-0.044	-0.031	7.719	-0.019	-0.019	0.000	0.000	0.000	0.000
120	T	137	ALA	0	-0.019	-0.007	9.046	-0.007	-0.007	0.000	0.000	0.000	0.000
121	T	138	THR	0	-0.043	-0.054	10.733	0.012	0.012	0.000	0.000	0.000	0.000
122	T	139	GLY	0	-0.024	-0.012	13.075	0.025	0.025	0.000	0.000	0.000	0.000
123	T	140	LEU	0	0.042	0.001	12.448	0.023	0.023	0.000	0.000	0.000	0.000
124	T	141	ALA	0	0.034	0.023	15.028	0.020	0.020	0.000	0.000	0.000	0.000
125	T	142	SER	0	-0.051	-0.030	16.984	0.026	0.026	0.000	0.000	0.000	0.000
126	T	143	LEU	0	-0.050	-0.019	17.495	0.014	0.014	0.000	0.000	0.000	0.000
127	T	144	MET	0	0.039	0.022	16.639	0.004	0.004	0.000	0.000	0.000	0.000
128	T	145	LYS	1	0.930	0.971	20.795	0.198	0.198	0.000	0.000	0.000	0.000
129	T	146	PRO	0	-0.045	-0.014	22.913	0.006	0.006	0.000	0.000	0.000	0.000
130	T	147	LEU	0	0.083	0.034	22.328	0.006	0.006	0.000	0.000	0.000	0.000
131	T	148	ARG	1	0.920	0.964	24.059	0.152	0.152	0.000	0.000	0.000	0.000
132	T	149	TRP	0	-0.021	-0.013	27.141	0.006	0.006	0.000	0.000	0.000	0.000
133	T	150	VAL	0	-0.050	-0.018	28.166	0.007	0.007	0.000	0.000	0.000	0.000
134	T	151	LYS	1	0.927	0.955	29.283	0.084	0.084	0.000	0.000	0.000	0.000
135	T	152	VAL	0	0.014	0.019	22.714	-0.002	-0.002	0.000	0.000	0.000	0.000
136	T	153	PRO	0	0.062	0.028	22.791	-0.004	-0.004	0.000	0.000	0.000	0.000
137	T	154	VAL	0	0.008	-0.004	19.555	-0.017	-0.017	0.000	0.000	0.000	0.000
138	T	155	ASP	-1	-0.660	-0.789	19.211	-0.200	-0.200	0.000	0.000	0.000	0.000
139	T	156	THR	0	0.090	0.069	19.019	-0.025	-0.025	0.000	0.000	0.000	0.000
140	T	157	LEU	0	-0.027	0.005	17.453	-0.026	-0.026	0.000	0.000	0.000	0.000
141	T	158	ALA	0	-0.055	-0.034	15.204	-0.042	-0.042	0.000	0.000	0.000	0.000
142	T	159	MET	0	0.010	0.023	14.283	-0.046	-0.046	0.000	0.000	0.000	0.000
143	T	160	MET	0	0.003	-0.003	14.205	-0.051	-0.051	0.000	0.000	0.000	0.000
144	T	161	LEU	0	0.014	0.017	9.542	-0.057	-0.057	0.000	0.000	0.000	0.000
145	T	162	SER	0	0.003	-0.007	9.795	-0.141	-0.141	0.000	0.000	0.000	0.000
146	T	163	ILE	0	-0.003	-0.001	9.948	-0.134	-0.134	0.000	0.000	0.000	0.000
147	T	164	ALA	0	-0.002	-0.007	9.697	-0.086	-0.086	0.000	0.000	0.000	0.000
148	T	165	LEU	0	-0.041	-0.036	4.468	-0.301	-0.165	-0.001	-0.007	-0.128	0.000
149	T	166	ARG	1	0.910	0.974	5.408	-0.021	-0.021	0.000	0.000	0.000	0.000
150	T	167	PHE	0	0.032	-0.005	7.621	0.018	0.018	0.000	0.000	0.000	0.000
151	T	168	VAL	0	-0.018	0.022	2.913	-0.551	0.098	0.127	-0.226	-0.549	-0.002
152	T	169	PRO	0	0.000	-0.004	3.929	0.095	0.431	0.000	-0.041	-0.294	0.000
153	T	170	THR	0	0.072	0.025	4.945	0.495	0.513	-0.001	-0.003	-0.014	0.000
154	T	171	LEU	0	-0.015	-0.008	8.539	0.176	0.176	0.000	0.000	0.000	0.000
155	T	172	MET	0	-0.011	-0.001	4.687	0.057	0.130	-0.001	-0.001	-0.071	0.000
156	T	173	ASP	-1	-0.899	-0.954	7.606	0.722	0.722	0.000	0.000	0.000	0.000
157	T	174	GLU	-1	-0.902	-0.948	9.555	0.077	0.077	0.000	0.000	0.000	0.000
158	T	175	ALA	0	0.013	0.004	10.617	-0.005	-0.005	0.000	0.000	0.000	0.000
159	T	176	THR	0	-0.056	-0.030	10.101	-0.026	-0.026	0.000	0.000	0.000	0.000
160	T	177	LYS	1	0.955	0.976	13.026	-0.311	-0.311	0.000	0.000	0.000	0.000
161	T	178	ILE	0	0.019	0.018	15.470	-0.030	-0.030	0.000	0.000	0.000	0.000
162	T	179	MET	0	0.004	-0.011	14.469	-0.011	-0.011	0.000	0.000	0.000	0.000
163	T	180	ASN	0	0.001	-0.013	16.287	-0.007	-0.007	0.000	0.000	0.000	0.000
164	T	181	ALA	0	-0.001	0.016	19.063	-0.021	-0.021	0.000	0.000	0.000	0.000
165	T	182	GLN	0	-0.052	-0.059	20.833	-0.026	-0.026	0.000	0.000	0.000	0.000
166	T	183	ARG	1	0.948	0.996	17.196	-0.373	-0.373	0.000	0.000	0.000	0.000
167	T	184	ALA	0	-0.068	-0.035	23.081	-0.013	-0.013	0.000	0.000	0.000	0.000
168	T	185	ARG	1	0.893	0.959	25.045	-0.123	-0.123	0.000	0.000	0.000	0.000
169	T	186	GLY	0	0.005	0.016	27.341	-0.013	-0.013	0.000	0.000	0.000	0.000
170	T	187	VAL	0	-0.053	-0.040	22.794	0.011	0.011	0.000	0.000	0.000	0.000
171	T	188	ASP	-1	-0.868	-0.915	24.498	0.185	0.185	0.000	0.000	0.000	0.000
172	T	189	PHE	0	-0.103	-0.066	19.450	0.005	0.005	0.000	0.000	0.000	0.000
173	T	190	GLY	0	-0.014	0.004	21.508	0.023	0.023	0.000	0.000	0.000	0.000
174	T	191	GLU	-1	-0.838	-0.941	22.433	0.214	0.214	0.000	0.000	0.000	0.000
175	T	192	GLY	0	-0.034	-0.004	26.199	-0.012	-0.012	0.000	0.000	0.000	0.000
176	T	193	GLY	0	-0.032	-0.027	27.831	-0.014	-0.014	0.000	0.000	0.000	0.000
177	T	194	LEU	0	0.049	0.012	24.137	0.012	0.012	0.000	0.000	0.000	0.000
178	T	195	PHE	0	0.047	0.034	25.791	0.003	0.003	0.000	0.000	0.000	0.000
179	T	196	LYS	1	0.984	0.984	26.844	-0.101	-0.101	0.000	0.000	0.000	0.000
180	T	197	GLN	0	0.016	0.028	21.794	0.027	0.027	0.000	0.000	0.000	0.000
181	T	198	ALA	0	0.074	0.037	22.462	0.014	0.014	0.000	0.000	0.000	0.000
182	T	199	LYS	1	0.925	0.957	23.124	-0.074	-0.074	0.000	0.000	0.000	0.000
183	T	200	SER	0	-0.010	-0.005	23.094	0.000	0.000	0.000	0.000	0.000	0.000
184	T	201	LEU	0	0.056	0.011	18.016	0.012	0.012	0.000	0.000	0.000	0.000
185	T	202	ILE	0	-0.010	0.017	20.009	0.000	0.000	0.000	0.000	0.000	0.000
186	T	203	PRO	0	0.006	-0.004	21.833	-0.008	-0.008	0.000	0.000	0.000	0.000
187	T	204	LEU	0	0.038	0.040	14.745	0.007	0.007	0.000	0.000	0.000	0.000
188	T	205	MET	0	-0.010	-0.030	14.109	-0.004	-0.004	0.000	0.000	0.000	0.000
189	T	206	VAL	0	-0.008	0.005	18.415	-0.021	-0.021	0.000	0.000	0.000	0.000
190	T	207	PRO	0	-0.026	-0.011	19.112	-0.017	-0.017	0.000	0.000	0.000	0.000
191	T	208	LEU	0	0.028	0.005	12.285	-0.018	-0.018	0.000	0.000	0.000	0.000
192	T	209	PHE	0	0.013	0.007	16.373	-0.033	-0.033	0.000	0.000	0.000	0.000
193	T	210	MET	0	0.027	0.027	17.939	-0.029	-0.029	0.000	0.000	0.000	0.000
194	T	211	SER	0	-0.044	0.000	16.092	-0.033	-0.033	0.000	0.000	0.000	0.000
195	T	212	ALA	0	-0.018	-0.013	14.835	-0.029	-0.029	0.000	0.000	0.000	0.000
196	T	213	PHE	0	0.016	-0.005	16.172	-0.031	-0.031	0.000	0.000	0.000	0.000
197	T	214	ASN	0	0.052	0.017	19.397	-0.010	-0.010	0.000	0.000	0.000	0.000
198	T	215	ARG	1	0.853	0.922	14.073	0.065	0.065	0.000	0.000	0.000	0.000
199	T	216	ALA	0	-0.074	-0.031	17.547	-0.027	-0.027	0.000	0.000	0.000	0.000
200	T	217	GLU	-1	-0.924	-0.948	18.367	-0.102	-0.102	0.000	0.000	0.000	0.000
201	T	218	ASP	-1	-0.878	-0.957	20.289	-0.109	-0.109	0.000	0.000	0.000	0.000
202	T	219	LEU	0	-0.090	-0.052	15.013	-0.023	-0.023	0.000	0.000	0.000	0.000
203	T	220	SER	0	0.021	0.002	19.071	-0.009	-0.009	0.000	0.000	0.000	0.000
204	T	221	THR	0	0.019	0.032	21.399	0.001	0.001	0.000	0.000	0.000	0.000
205	T	222	ALA	0	0.037	0.014	20.651	0.002	0.002	0.000	0.000	0.000	0.000
206	T	223	MET	0	-0.145	-0.090	18.724	-0.020	-0.020	0.000	0.000	0.000	0.000
207	T	224	GLU	-1	-0.950	-0.968	21.651	-0.128	-0.128	0.000	0.000	0.000	0.000
208	T	225	ALA	0	-0.044	0.002	25.176	0.008	0.008	0.000	0.000	0.000	0.000
209	T	226	ARG	1	0.858	0.928	19.775	0.219	0.219	0.000	0.000	0.000	0.000
210	T	227	GLY	0	0.037	0.028	24.832	0.002	0.002	0.000	0.000	0.000	0.000
211	T	228	TYR	0	-0.024	-0.033	21.327	-0.025	-0.025	0.000	0.000	0.000	0.000
212	T	229	GLN	0	0.005	-0.010	25.418	0.010	0.010	0.000	0.000	0.000	0.000
213	T	230	ASP	-1	-0.836	-0.890	25.965	-0.134	-0.134	0.000	0.000	0.000	0.000
214	T	231	SER	0	-0.221	-0.194	21.221	-0.019	-0.019	0.000	0.000	0.000	0.000
215	T	232	GLU	-1	-0.970	-0.976	23.114	-0.142	-0.142	0.000	0.000	0.000	0.000
216	T	233	HIS	0	0.009	-0.004	25.682	-0.002	-0.002	0.000	0.000	0.000	0.000
217	T	234	ARG	1	0.934	0.971	18.143	0.240	0.240	0.000	0.000	0.000	0.000
218	T	235	SER	0	0.021	-0.002	23.379	0.001	0.001	0.000	0.000	0.000	0.000
219	T	236	GLN	0	-0.047	-0.029	19.317	-0.023	-0.023	0.000	0.000	0.000	0.000
220	T	237	TYR	0	0.040	0.029	16.096	0.016	0.016	0.000	0.000	0.000	0.000
221	T	238	ARG	1	0.933	0.970	9.347	0.492	0.492	0.000	0.000	0.000	0.000
222	T	239	ILE	0	0.002	0.007	16.514	0.013	0.013	0.000	0.000	0.000	0.000
223	T	240	LEU	0	-0.027	-0.014	15.237	-0.008	-0.008	0.000	0.000	0.000	0.000
224	T	241	THR	0	-0.016	-0.034	18.658	0.011	0.011	0.000	0.000	0.000	0.000
225	T	242	TRP	0	0.037	0.059	20.424	-0.007	-0.007	0.000	0.000	0.000	0.000
226	T	243	GLN	0	0.010	-0.013	20.119	-0.003	-0.003	0.000	0.000	0.000	0.000
227	T	244	ARG	1	1.023	0.994	23.530	0.082	0.082	0.000	0.000	0.000	0.000
228	T	245	ARG	1	0.904	0.966	20.108	0.131	0.131	0.000	0.000	0.000	0.000
229	T	246	ASP	-1	-0.876	-0.936	22.143	-0.116	-0.116	0.000	0.000	0.000	0.000
230	T	247	THR	0	-0.034	-0.004	23.087	0.004	0.004	0.000	0.000	0.000	0.000
231	T	248	VAL	0	0.048	0.012	25.554	0.004	0.004	0.000	0.000	0.000	0.000
232	T	249	THR	0	-0.043	-0.010	21.073	0.008	0.008	0.000	0.000	0.000	0.000
233	T	250	TRP	0	0.009	-0.024	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
234	T	251	LEU	0	0.029	0.028	25.834	0.003	0.003	0.000	0.000	0.000	0.000
235	T	252	LEU	0	-0.015	-0.016	26.480	0.004	0.004	0.000	0.000	0.000	0.000
236	T	253	PHE	0	-0.027	0.013	24.703	0.003	0.003	0.000	0.000	0.000	0.000
237	T	254	LEU	0	0.053	0.009	26.987	0.004	0.004	0.000	0.000	0.000	0.000
238	T	255	LEU	0	-0.028	-0.016	30.272	0.003	0.003	0.000	0.000	0.000	0.000
239	T	256	GLY	0	0.004	0.011	29.905	0.004	0.004	0.000	0.000	0.000	0.000
240	T	257	PHE	0	-0.014	-0.023	29.723	0.003	0.003	0.000	0.000	0.000	0.000
241	T	258	VAL	0	-0.001	-0.008	31.559	0.002	0.002	0.000	0.000	0.000	0.000
242	T	259	ALA	0	0.002	0.008	34.099	0.003	0.003	0.000	0.000	0.000	0.000
243	T	260	ILE	0	-0.070	-0.030	31.111	0.003	0.003	0.000	0.000	0.000	0.000
244	T	261	LEU	0	-0.001	0.004	34.569	0.001	0.001	0.000	0.000	0.000	0.000
245	T	262	ILE	0	-0.086	-0.020	37.315	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)