FMO DATABASE

FMODB ID: 1794Z

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	OptAll
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	-2746392.728898
FMO2-HF: Nuclear repulsion	2649494.275017
FMO2-HF: Total energy	-96898.453881
FMO2-MP2: Total energy	-97179.495749

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.
-16.305	-6.06	3.167	-4.108	-9.305	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 : 0.017 / q_NPA : -0.004

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	0.884	0.937	3.119	-8.498	-3.778	0.564	-2.269	-3.016	0.008
4	T	9	TYR	0	0.035	0.026	2.848	-2.899	-1.280	0.295	-0.379	-1.535	-0.004
5	T	10	LEU	0	-0.031	0.002	2.590	-0.666	0.400	0.154	-0.332	-0.888	-0.003
6	T	11	PRO	0	0.017	0.040	4.352	-0.596	-0.423	-0.001	-0.014	-0.159	0.000
7	T	12	LEU	0	0.031	-0.014	7.229	0.024	0.024	0.000	0.000	0.000	0.000
8	T	13	ASP	-1	-0.757	-0.874	9.167	-0.309	-0.309	0.000	0.000	0.000	0.000
9	T	14	SER	0	0.010	0.002	12.609	0.007	0.007	0.000	0.000	0.000	0.000
10	T	15	VAL	0	0.003	0.019	14.574	0.018	0.018	0.000	0.000	0.000	0.000
11	T	16	VAL	0	-0.024	-0.002	14.241	0.029	0.029	0.000	0.000	0.000	0.000
12	T	17	HIS	0	0.047	0.026	16.444	-0.027	-0.027	0.000	0.000	0.000	0.000
13	T	18	ARG	1	0.786	0.883	9.025	0.518	0.518	0.000	0.000	0.000	0.000
14	T	19	LEU	0	-0.024	-0.001	13.020	-0.020	-0.020	0.000	0.000	0.000	0.000
15	T	20	ASP	-1	-0.715	-0.868	15.265	-0.199	-0.199	0.000	0.000	0.000	0.000
16	T	21	PRO	0	0.040	0.010	12.590	0.012	0.012	0.000	0.000	0.000	0.000
17	T	22	ARG	1	0.931	0.956	14.462	0.190	0.190	0.000	0.000	0.000	0.000
18	T	23	ALA	0	0.057	0.049	17.389	0.009	0.009	0.000	0.000	0.000	0.000
19	T	24	LYS	1	0.902	0.944	11.520	0.351	0.351	0.000	0.000	0.000	0.000
20	T	25	LEU	0	-0.003	0.009	12.212	0.003	0.003	0.000	0.000	0.000	0.000
21	T	26	MET	0	0.036	0.026	15.834	0.009	0.009	0.000	0.000	0.000	0.000
22	T	27	LEU	0	0.002	0.019	18.870	0.010	0.010	0.000	0.000	0.000	0.000
23	T	28	SER	0	-0.033	-0.047	15.648	0.007	0.007	0.000	0.000	0.000	0.000
24	T	29	PHE	0	-0.021	-0.008	17.757	0.011	0.011	0.000	0.000	0.000	0.000
25	T	30	CYS	0	-0.022	-0.018	19.309	0.015	0.015	0.000	0.000	0.000	0.000
26	T	31	TYR	0	-0.012	-0.034	20.327	0.011	0.011	0.000	0.000	0.000	0.000
27	T	32	ILE	0	0.006	-0.005	18.913	0.010	0.010	0.000	0.000	0.000	0.000
28	T	33	ILE	0	0.019	0.010	23.056	0.009	0.009	0.000	0.000	0.000	0.000
29	T	34	VAL	0	0.011	0.008	25.500	0.006	0.006	0.000	0.000	0.000	0.000
30	T	35	VAL	0	-0.029	-0.022	23.920	0.006	0.006	0.000	0.000	0.000	0.000
31	T	36	PHE	0	-0.033	-0.021	26.132	0.005	0.005	0.000	0.000	0.000	0.000
32	T	37	LEU	0	0.002	0.018	29.849	0.003	0.003	0.000	0.000	0.000	0.000
33	T	38	ALA	0	-0.006	0.004	30.444	0.003	0.003	0.000	0.000	0.000	0.000
34	T	39	ASN	0	-0.015	-0.015	32.307	0.004	0.004	0.000	0.000	0.000	0.000
35	T	40	ASN	0	0.028	0.025	35.385	0.005	0.005	0.000	0.000	0.000	0.000
36	T	41	ILE	0	0.065	0.021	35.090	-0.002	-0.002	0.000	0.000	0.000	0.000
37	T	42	TRP	0	0.035	0.006	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
38	T	43	SER	0	0.020	0.012	33.057	-0.002	-0.002	0.000	0.000	0.000	0.000
39	T	44	TYR	0	0.036	0.005	28.839	-0.005	-0.005	0.000	0.000	0.000	0.000
40	T	45	ALA	0	-0.020	0.006	30.054	-0.003	-0.003	0.000	0.000	0.000	0.000
41	T	46	ILE	0	0.019	0.016	30.035	-0.004	-0.004	0.000	0.000	0.000	0.000
42	T	47	LEU	0	0.026	0.019	24.932	-0.006	-0.006	0.000	0.000	0.000	0.000
43	T	48	ILE	0	0.004	0.019	25.715	-0.008	-0.008	0.000	0.000	0.000	0.000
44	T	49	ALA	0	-0.005	0.008	25.699	-0.006	-0.006	0.000	0.000	0.000	0.000
45	T	50	PHE	0	0.018	0.008	21.677	-0.007	-0.007	0.000	0.000	0.000	0.000
46	T	51	THR	0	-0.004	-0.007	20.591	-0.013	-0.013	0.000	0.000	0.000	0.000
47	T	52	VAL	0	0.012	0.001	21.042	-0.010	-0.010	0.000	0.000	0.000	0.000
48	T	53	GLY	0	0.036	0.025	22.297	-0.006	-0.006	0.000	0.000	0.000	0.000
49	T	54	ALA	0	0.002	0.020	18.666	-0.010	-0.010	0.000	0.000	0.000	0.000
50	T	55	ILE	0	0.006	0.014	17.465	-0.020	-0.020	0.000	0.000	0.000	0.000
51	T	56	LEU	0	-0.004	0.004	18.137	-0.010	-0.010	0.000	0.000	0.000	0.000
52	T	57	SER	0	-0.068	-0.056	20.087	-0.012	-0.012	0.000	0.000	0.000	0.000
53	T	58	SER	0	-0.011	-0.048	14.447	-0.018	-0.018	0.000	0.000	0.000	0.000
54	T	59	LYS	1	0.804	0.900	14.826	0.140	0.140	0.000	0.000	0.000	0.000
55	T	60	ILE	0	0.007	0.017	10.802	0.019	0.019	0.000	0.000	0.000	0.000
56	T	61	SER	0	0.029	0.008	14.023	0.031	0.031	0.000	0.000	0.000	0.000
57	T	62	LEU	0	0.048	-0.003	15.687	0.016	0.016	0.000	0.000	0.000	0.000
58	T	63	GLY	0	0.020	0.016	17.221	-0.004	-0.004	0.000	0.000	0.000	0.000
59	T	64	PHE	0	-0.054	-0.026	10.497	0.039	0.039	0.000	0.000	0.000	0.000
60	T	65	PHE	0	0.065	0.031	13.501	0.014	0.014	0.000	0.000	0.000	0.000
61	T	66	LEU	0	0.041	0.025	15.497	0.014	0.014	0.000	0.000	0.000	0.000
62	T	67	LYS	1	0.913	0.954	13.266	-0.184	-0.184	0.000	0.000	0.000	0.000
63	T	68	GLY	0	0.047	0.031	13.951	0.050	0.050	0.000	0.000	0.000	0.000
64	T	69	ILE	0	0.035	0.017	14.599	-0.001	-0.001	0.000	0.000	0.000	0.000
65	T	70	ARG	1	0.898	0.943	13.277	-0.320	-0.320	0.000	0.000	0.000	0.000
66	T	71	PRO	0	-0.035	-0.018	14.754	0.008	0.008	0.000	0.000	0.000	0.000
67	T	72	LEU	0	0.028	0.013	17.588	-0.005	-0.005	0.000	0.000	0.000	0.000
68	T	73	LEU	0	0.004	0.003	20.459	-0.012	-0.012	0.000	0.000	0.000	0.000
69	T	74	TRP	0	0.003	0.008	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
70	T	75	LEU	0	0.038	0.025	22.481	-0.006	-0.006	0.000	0.000	0.000	0.000
71	T	76	ILE	0	-0.002	0.019	22.001	-0.006	-0.006	0.000	0.000	0.000	0.000
72	T	77	VAL	0	0.017	0.001	26.115	-0.005	-0.005	0.000	0.000	0.000	0.000
73	T	78	PHE	0	-0.005	0.006	28.454	-0.004	-0.004	0.000	0.000	0.000	0.000
74	T	79	THR	0	0.004	-0.034	28.102	-0.006	-0.006	0.000	0.000	0.000	0.000
75	T	80	VAL	0	0.021	0.012	29.681	-0.003	-0.003	0.000	0.000	0.000	0.000
76	T	81	VAL	0	0.014	0.003	32.057	-0.002	-0.002	0.000	0.000	0.000	0.000
77	T	82	LEU	0	-0.051	-0.037	33.755	-0.002	-0.002	0.000	0.000	0.000	0.000
78	T	83	GLN	0	-0.006	0.013	34.224	-0.006	-0.006	0.000	0.000	0.000	0.000
79	T	84	LEU	0	-0.041	0.003	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
80	T	85	LEU	0	-0.012	-0.011	38.101	-0.001	-0.001	0.000	0.000	0.000	0.000
81	T	86	PHE	0	-0.033	-0.031	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
82	T	87	SER	0	0.029	0.053	39.619	-0.003	-0.003	0.000	0.000	0.000	0.000
83	T	100	ILE	0	-0.032	-0.026	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
84	T	101	ASN	0	-0.014	-0.001	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
85	T	102	VAL	0	0.029	0.010	41.628	0.000	0.000	0.000	0.000	0.000	0.000
86	T	103	THR	0	0.020	0.012	42.745	-0.001	-0.001	0.000	0.000	0.000	0.000
87	T	104	GLN	0	0.023	0.002	42.329	0.002	0.002	0.000	0.000	0.000	0.000
88	T	105	ASP	-1	-0.865	-0.941	41.705	0.001	0.001	0.000	0.000	0.000	0.000
89	T	106	GLY	0	0.065	0.030	39.239	-0.001	-0.001	0.000	0.000	0.000	0.000
90	T	107	LEU	0	-0.021	-0.008	37.121	0.001	0.001	0.000	0.000	0.000	0.000
91	T	108	ILE	0	-0.013	-0.003	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
92	T	109	ASN	0	-0.016	-0.021	35.699	-0.004	-0.004	0.000	0.000	0.000	0.000
93	T	110	ALA	0	0.002	0.005	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
94	T	111	GLY	0	-0.013	-0.004	31.838	0.000	0.000	0.000	0.000	0.000	0.000
95	T	112	TYR	0	-0.021	-0.007	30.821	-0.003	-0.003	0.000	0.000	0.000	0.000
96	T	113	ILE	0	0.010	-0.006	28.990	-0.004	-0.004	0.000	0.000	0.000	0.000
97	T	114	PHE	0	0.003	0.002	26.751	-0.001	-0.001	0.000	0.000	0.000	0.000
98	T	115	VAL	0	0.020	0.005	26.139	-0.002	-0.002	0.000	0.000	0.000	0.000
99	T	116	ARG	1	0.965	0.992	25.404	0.020	0.020	0.000	0.000	0.000	0.000
100	T	117	PHE	0	-0.019	-0.021	22.408	-0.007	-0.007	0.000	0.000	0.000	0.000
101	T	118	LEU	0	-0.031	-0.012	21.583	-0.007	-0.007	0.000	0.000	0.000	0.000
102	T	119	LEU	0	-0.004	0.000	20.589	-0.012	-0.012	0.000	0.000	0.000	0.000
103	T	120	ILE	0	0.000	0.006	19.154	-0.016	-0.016	0.000	0.000	0.000	0.000
104	T	121	ILE	0	0.026	0.020	16.386	-0.018	-0.018	0.000	0.000	0.000	0.000
105	T	122	MET	0	-0.034	-0.010	15.807	-0.017	-0.017	0.000	0.000	0.000	0.000
106	T	123	MET	0	0.041	0.038	15.481	-0.031	-0.031	0.000	0.000	0.000	0.000
107	T	124	SER	0	0.035	0.009	13.780	-0.023	-0.023	0.000	0.000	0.000	0.000
108	T	125	THR	0	-0.070	-0.044	11.416	-0.050	-0.050	0.000	0.000	0.000	0.000
109	T	126	LEU	0	0.023	0.012	10.601	-0.074	-0.074	0.000	0.000	0.000	0.000
110	T	127	LEU	0	-0.022	0.019	10.466	-0.053	-0.053	0.000	0.000	0.000	0.000
111	T	128	THR	0	-0.012	-0.013	6.419	-0.058	-0.058	0.000	0.000	0.000	0.000
112	T	129	LEU	0	-0.037	-0.027	6.338	-0.174	-0.174	0.000	0.000	0.000	0.000
113	T	130	SER	0	-0.028	-0.021	7.711	-0.023	-0.023	0.000	0.000	0.000	0.000
114	T	131	THR	0	-0.031	-0.032	7.567	0.054	0.054	0.000	0.000	0.000	0.000
115	T	132	GLN	0	-0.003	0.002	4.906	-0.266	-0.266	0.000	0.000	0.000	0.000
116	T	133	PRO	0	0.049	0.016	2.493	-2.458	-0.866	2.079	-0.873	-2.798	0.006
117	T	134	LEU	0	0.064	0.038	5.411	-0.231	-0.231	0.000	0.000	0.000	0.000
118	T	135	ASP	-1	-0.796	-0.866	7.992	-0.471	-0.471	0.000	0.000	0.000	0.000
119	T	136	ILE	0	0.008	0.002	6.982	-0.012	-0.012	0.000	0.000	0.000	0.000
120	T	137	ALA	0	0.020	0.019	8.930	0.004	0.004	0.000	0.000	0.000	0.000
121	T	138	THR	0	0.010	-0.008	10.673	0.010	0.010	0.000	0.000	0.000	0.000
122	T	139	GLY	0	0.008	0.004	13.175	0.019	0.019	0.000	0.000	0.000	0.000
123	T	140	LEU	0	0.021	-0.004	11.543	0.020	0.020	0.000	0.000	0.000	0.000
124	T	141	ALA	0	0.008	0.007	14.697	0.019	0.019	0.000	0.000	0.000	0.000
125	T	142	SER	0	-0.063	-0.030	16.566	0.018	0.018	0.000	0.000	0.000	0.000
126	T	143	LEU	0	-0.035	-0.025	17.012	0.012	0.012	0.000	0.000	0.000	0.000
127	T	144	MET	0	0.023	0.018	15.636	0.013	0.013	0.000	0.000	0.000	0.000
128	T	145	LYS	1	0.866	0.945	20.251	0.173	0.173	0.000	0.000	0.000	0.000
129	T	146	PRO	0	0.020	0.002	22.482	0.007	0.007	0.000	0.000	0.000	0.000
130	T	147	LEU	0	0.019	-0.005	21.763	0.008	0.008	0.000	0.000	0.000	0.000
131	T	148	ARG	1	0.819	0.887	23.996	0.120	0.120	0.000	0.000	0.000	0.000
132	T	149	TRP	0	0.021	0.018	27.038	0.008	0.008	0.000	0.000	0.000	0.000
133	T	150	VAL	0	-0.059	-0.032	27.555	0.007	0.007	0.000	0.000	0.000	0.000
134	T	151	LYS	1	0.913	0.954	28.911	0.064	0.064	0.000	0.000	0.000	0.000
135	T	152	VAL	0	0.032	0.027	22.145	0.000	0.000	0.000	0.000	0.000	0.000
136	T	153	PRO	0	0.088	0.049	22.933	-0.006	-0.006	0.000	0.000	0.000	0.000
137	T	154	VAL	0	0.002	0.005	19.469	-0.011	-0.011	0.000	0.000	0.000	0.000
138	T	155	ASP	-1	-0.743	-0.855	19.032	-0.157	-0.157	0.000	0.000	0.000	0.000
139	T	156	THR	0	-0.024	-0.001	19.191	-0.012	-0.012	0.000	0.000	0.000	0.000
140	T	157	LEU	0	0.031	0.019	16.989	-0.013	-0.013	0.000	0.000	0.000	0.000
141	T	158	ALA	0	-0.011	-0.009	14.716	-0.026	-0.026	0.000	0.000	0.000	0.000
142	T	159	MET	0	0.005	0.033	14.024	-0.041	-0.041	0.000	0.000	0.000	0.000
143	T	160	MET	0	0.032	0.011	14.205	-0.025	-0.025	0.000	0.000	0.000	0.000
144	T	161	LEU	0	-0.004	0.005	8.906	-0.028	-0.028	0.000	0.000	0.000	0.000
145	T	162	SER	0	-0.048	-0.040	9.635	-0.087	-0.087	0.000	0.000	0.000	0.000
146	T	163	ILE	0	0.003	-0.005	9.926	-0.093	-0.093	0.000	0.000	0.000	0.000
147	T	164	ALA	0	0.030	0.018	9.604	-0.024	-0.024	0.000	0.000	0.000	0.000
148	T	165	LEU	0	-0.042	-0.031	4.513	-0.212	-0.081	-0.001	-0.008	-0.122	0.000
149	T	166	ARG	1	0.910	0.953	5.267	-0.084	-0.084	0.000	0.000	0.000	0.000
150	T	167	PHE	0	-0.003	0.018	7.857	0.014	0.014	0.000	0.000	0.000	0.000
151	T	168	VAL	0	0.019	0.014	3.115	-0.382	0.155	0.076	-0.168	-0.445	-0.001
152	T	169	PRO	0	-0.018	-0.004	3.538	0.204	0.587	0.002	-0.058	-0.327	0.000
153	T	170	THR	0	0.012	-0.016	4.696	0.514	0.538	-0.001	-0.007	-0.015	0.000
154	T	171	LEU	0	0.036	0.022	7.983	0.108	0.108	0.000	0.000	0.000	0.000
155	T	172	MET	0	-0.015	-0.004	4.913	0.076	0.076	0.000	0.000	0.000	0.000
156	T	173	ASP	-1	-0.854	-0.911	7.786	0.477	0.477	0.000	0.000	0.000	0.000
157	T	174	GLU	-1	-0.780	-0.844	9.568	0.134	0.134	0.000	0.000	0.000	0.000
158	T	175	ALA	0	0.001	0.000	10.855	-0.027	-0.027	0.000	0.000	0.000	0.000
159	T	176	THR	0	-0.012	-0.019	10.604	-0.101	-0.101	0.000	0.000	0.000	0.000
160	T	177	LYS	1	0.843	0.908	12.720	-0.473	-0.473	0.000	0.000	0.000	0.000
161	T	178	ILE	0	-0.003	0.012	15.248	-0.043	-0.043	0.000	0.000	0.000	0.000
162	T	179	MET	0	-0.023	-0.018	14.739	0.002	0.002	0.000	0.000	0.000	0.000
163	T	180	ASN	0	0.010	0.010	16.202	-0.034	-0.034	0.000	0.000	0.000	0.000
164	T	181	ALA	0	0.011	0.012	19.179	-0.034	-0.034	0.000	0.000	0.000	0.000
165	T	182	GLN	0	-0.016	-0.008	20.904	-0.044	-0.044	0.000	0.000	0.000	0.000
166	T	183	ARG	1	0.945	0.955	17.911	-0.433	-0.433	0.000	0.000	0.000	0.000
167	T	184	ALA	0	-0.047	-0.013	23.302	-0.016	-0.016	0.000	0.000	0.000	0.000
168	T	185	ARG	1	0.843	0.915	25.281	-0.188	-0.188	0.000	0.000	0.000	0.000
169	T	186	GLY	0	0.012	0.010	26.873	-0.015	-0.015	0.000	0.000	0.000	0.000
170	T	187	VAL	0	-0.051	-0.030	23.112	0.016	0.016	0.000	0.000	0.000	0.000
171	T	188	ASP	-1	-0.812	-0.896	23.948	0.233	0.233	0.000	0.000	0.000	0.000
172	T	189	PHE	0	-0.077	-0.054	19.676	0.008	0.008	0.000	0.000	0.000	0.000
173	T	190	GLY	0	-0.021	-0.007	20.865	0.042	0.042	0.000	0.000	0.000	0.000
174	T	191	GLU	-1	-0.934	-0.953	22.504	0.236	0.236	0.000	0.000	0.000	0.000
175	T	192	GLY	0	-0.016	-0.015	26.336	-0.008	-0.008	0.000	0.000	0.000	0.000
176	T	193	GLY	0	-0.021	-0.019	28.133	-0.017	-0.017	0.000	0.000	0.000	0.000
177	T	194	LEU	0	0.036	0.023	24.216	0.016	0.016	0.000	0.000	0.000	0.000
178	T	195	PHE	0	0.038	0.013	25.776	0.011	0.011	0.000	0.000	0.000	0.000
179	T	196	LYS	1	0.981	0.983	27.169	-0.148	-0.148	0.000	0.000	0.000	0.000
180	T	197	GLN	0	0.044	0.037	21.761	0.029	0.029	0.000	0.000	0.000	0.000
181	T	198	ALA	0	0.050	0.032	22.250	0.021	0.021	0.000	0.000	0.000	0.000
182	T	199	LYS	1	0.941	0.970	22.908	-0.133	-0.133	0.000	0.000	0.000	0.000
183	T	200	SER	0	-0.030	-0.032	22.575	0.004	0.004	0.000	0.000	0.000	0.000
184	T	201	LEU	0	0.051	0.018	17.844	0.017	0.017	0.000	0.000	0.000	0.000
185	T	202	ILE	0	-0.016	0.007	19.956	0.006	0.006	0.000	0.000	0.000	0.000
186	T	203	PRO	0	-0.017	-0.012	21.976	-0.005	-0.005	0.000	0.000	0.000	0.000
187	T	204	LEU	0	0.022	0.029	14.602	0.005	0.005	0.000	0.000	0.000	0.000
188	T	205	MET	0	0.027	-0.006	14.580	-0.003	-0.003	0.000	0.000	0.000	0.000
189	T	206	VAL	0	0.006	0.019	18.273	-0.018	-0.018	0.000	0.000	0.000	0.000
190	T	207	PRO	0	0.012	-0.004	19.150	-0.017	-0.017	0.000	0.000	0.000	0.000
191	T	208	LEU	0	-0.001	0.006	12.430	-0.009	-0.009	0.000	0.000	0.000	0.000
192	T	209	PHE	0	-0.005	-0.011	16.200	-0.020	-0.020	0.000	0.000	0.000	0.000
193	T	210	MET	0	0.023	0.021	18.013	-0.027	-0.027	0.000	0.000	0.000	0.000
194	T	211	SER	0	-0.060	-0.045	16.078	-0.032	-0.032	0.000	0.000	0.000	0.000
195	T	212	ALA	0	-0.027	-0.032	14.497	-0.029	-0.029	0.000	0.000	0.000	0.000
196	T	213	PHE	0	-0.009	0.005	15.871	-0.033	-0.033	0.000	0.000	0.000	0.000
197	T	214	ASN	0	0.049	0.016	19.386	-0.018	-0.018	0.000	0.000	0.000	0.000
198	T	215	ARG	1	0.873	0.914	14.366	-0.090	-0.090	0.000	0.000	0.000	0.000
199	T	216	ALA	0	-0.046	-0.018	17.019	-0.034	-0.034	0.000	0.000	0.000	0.000
200	T	217	GLU	-1	-0.915	-0.953	18.080	-0.031	-0.031	0.000	0.000	0.000	0.000
201	T	218	ASP	-1	-0.898	-0.951	19.750	-0.035	-0.035	0.000	0.000	0.000	0.000
202	T	219	LEU	0	-0.102	-0.063	14.814	-0.024	-0.024	0.000	0.000	0.000	0.000
203	T	220	SER	0	-0.050	-0.040	18.980	-0.016	-0.016	0.000	0.000	0.000	0.000
204	T	221	THR	0	0.067	0.040	21.356	-0.005	-0.005	0.000	0.000	0.000	0.000
205	T	222	ALA	0	-0.004	-0.008	20.701	-0.002	-0.002	0.000	0.000	0.000	0.000
206	T	223	MET	0	-0.143	-0.081	18.350	-0.023	-0.023	0.000	0.000	0.000	0.000
207	T	224	GLU	-1	-0.887	-0.931	22.009	-0.073	-0.073	0.000	0.000	0.000	0.000
208	T	225	ALA	0	-0.007	0.017	25.485	0.005	0.005	0.000	0.000	0.000	0.000
209	T	226	ARG	1	0.855	0.936	20.176	0.167	0.167	0.000	0.000	0.000	0.000
210	T	227	GLY	0	0.039	0.015	25.733	0.006	0.006	0.000	0.000	0.000	0.000
211	T	228	TYR	0	-0.030	-0.027	20.739	-0.020	-0.020	0.000	0.000	0.000	0.000
212	T	229	GLN	0	-0.004	-0.004	25.523	0.007	0.007	0.000	0.000	0.000	0.000
213	T	230	ASP	-1	-0.792	-0.867	25.706	-0.093	-0.093	0.000	0.000	0.000	0.000
214	T	231	SER	0	-0.104	-0.106	20.110	-0.014	-0.014	0.000	0.000	0.000	0.000
215	T	232	GLU	-1	-0.891	-0.927	22.920	-0.105	-0.105	0.000	0.000	0.000	0.000
216	T	233	HIS	0	-0.022	-0.024	25.689	-0.002	-0.002	0.000	0.000	0.000	0.000
217	T	234	ARG	1	0.938	0.990	18.735	0.170	0.170	0.000	0.000	0.000	0.000
218	T	235	SER	0	-0.002	0.002	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
219	T	236	GLN	0	-0.031	-0.026	19.125	0.000	0.000	0.000	0.000	0.000	0.000
220	T	237	TYR	0	0.031	0.022	16.759	0.010	0.010	0.000	0.000	0.000	0.000
221	T	238	ARG	1	0.804	0.885	10.959	0.375	0.375	0.000	0.000	0.000	0.000
222	T	239	ILE	0	0.045	0.019	17.204	0.014	0.014	0.000	0.000	0.000	0.000
223	T	240	LEU	0	-0.021	-0.015	14.931	-0.018	-0.018	0.000	0.000	0.000	0.000
224	T	241	THR	0	-0.019	-0.011	18.877	0.013	0.013	0.000	0.000	0.000	0.000
225	T	242	TRP	0	0.059	0.049	19.920	-0.017	-0.017	0.000	0.000	0.000	0.000
226	T	243	GLN	0	-0.009	-0.008	20.064	0.005	0.005	0.000	0.000	0.000	0.000
227	T	244	ARG	1	1.008	0.988	23.217	0.123	0.123	0.000	0.000	0.000	0.000
228	T	245	ARG	1	0.845	0.906	19.037	0.217	0.217	0.000	0.000	0.000	0.000
229	T	246	ASP	-1	-0.897	-0.930	21.017	-0.163	-0.163	0.000	0.000	0.000	0.000
230	T	247	THR	0	0.034	0.016	22.067	0.007	0.007	0.000	0.000	0.000	0.000
231	T	248	VAL	0	0.020	0.006	24.733	0.004	0.004	0.000	0.000	0.000	0.000
232	T	249	THR	0	-0.029	-0.036	19.911	0.005	0.005	0.000	0.000	0.000	0.000
233	T	250	TRP	0	-0.002	-0.010	20.996	0.006	0.006	0.000	0.000	0.000	0.000
234	T	251	LEU	0	0.001	0.001	24.763	0.007	0.007	0.000	0.000	0.000	0.000
235	T	252	LEU	0	-0.007	-0.008	25.459	0.006	0.006	0.000	0.000	0.000	0.000
236	T	253	PHE	0	-0.015	0.007	23.777	0.005	0.005	0.000	0.000	0.000	0.000
237	T	254	LEU	0	0.011	-0.004	25.844	0.006	0.006	0.000	0.000	0.000	0.000
238	T	255	LEU	0	-0.004	-0.006	29.194	0.006	0.006	0.000	0.000	0.000	0.000
239	T	256	GLY	0	0.017	0.024	28.781	0.005	0.005	0.000	0.000	0.000	0.000
240	T	257	PHE	0	-0.027	-0.021	28.450	0.005	0.005	0.000	0.000	0.000	0.000
241	T	258	VAL	0	-0.005	-0.020	30.478	0.004	0.004	0.000	0.000	0.000	0.000
242	T	259	ALA	0	0.012	0.012	33.240	0.004	0.004	0.000	0.000	0.000	0.000
243	T	260	ILE	0	-0.069	-0.038	29.922	0.004	0.004	0.000	0.000	0.000	0.000
244	T	261	LEU	0	-0.048	-0.009	33.404	0.003	0.003	0.000	0.000	0.000	0.000
245	T	262	ILE	0	-0.048	-0.006	36.179	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)