FMO DATABASE

FMODB ID: 6NZRZ

Calculation Name: 5TCB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TCB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZE4

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:

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3262489.862467
FMO2-HF: Nuclear repulsion	3166481.343916
FMO2-HF: Total energy	-96008.518551
FMO2-MP2: Total energy	-96295.533703

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:48:GLY)

Summations of interaction energy for fragment #1(A:48:GLY)

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.
-3.093	-0.809	5.105	-3.554	-3.834	-0.009

Interaction energy analysis for fragmet #1(A:48:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	A	50	SER	0	0.043	-0.006	3.871	0.610	1.699	-0.006	-0.545	-0.538	0.002
4	A	51	SER	0	-0.020	-0.015	6.739	0.847	0.847	0.000	0.000	0.000	0.000
5	A	52	VAL	0	-0.018	-0.006	7.438	-0.331	-0.331	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.038	0.019	9.355	0.182	0.182	0.000	0.000	0.000	0.000
7	A	54	PHE	0	-0.004	-0.009	10.522	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	55	TRP	0	-0.021	-0.017	14.644	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	56	TYR	0	0.020	-0.012	15.999	0.007	0.007	0.000	0.000	0.000	0.000
10	A	57	ALA	0	0.009	0.021	20.456	0.025	0.025	0.000	0.000	0.000	0.000
11	A	58	GLU	-1	-0.811	-0.894	23.036	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	59	ARG	1	0.758	0.847	24.778	0.105	0.105	0.000	0.000	0.000	0.000
13	A	60	PRO	0	0.064	0.049	20.141	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	61	PRO	0	0.001	0.007	20.753	0.000	0.000	0.000	0.000	0.000	0.000
15	A	62	LEU	0	0.035	0.008	19.595	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	63	ALA	0	0.006	0.011	19.057	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	64	GLU	-1	-0.870	-0.929	19.489	-0.387	-0.387	0.000	0.000	0.000	0.000
18	A	65	LEU	0	-0.013	-0.022	15.940	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	66	SER	0	-0.062	-0.045	14.697	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	67	GLN	0	-0.047	-0.017	14.773	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	68	PHE	0	-0.068	-0.019	11.159	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	69	ASP	-1	-0.821	-0.870	6.491	-4.361	-4.361	0.000	0.000	0.000	0.000
23	A	70	TRP	0	-0.020	-0.025	2.530	-0.282	0.033	2.922	-1.566	-1.670	-0.009
24	A	71	VAL	0	0.033	0.014	8.070	0.132	0.132	0.000	0.000	0.000	0.000
25	A	72	VAL	0	-0.019	0.007	10.476	0.106	0.106	0.000	0.000	0.000	0.000
26	A	73	LEU	0	0.017	0.011	12.746	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	74	GLU	-1	-0.747	-0.847	16.371	0.026	0.026	0.000	0.000	0.000	0.000
28	A	75	ALA	0	0.002	-0.010	18.995	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	76	ALA	0	-0.043	-0.021	20.443	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	77	HIS	0	-0.051	-0.026	22.214	0.002	0.002	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.013	0.017	18.797	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.836	0.907	22.847	0.122	0.122	0.000	0.000	0.000	0.000
33	A	80	PRO	0	0.043	0.003	21.758	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	81	ALA	0	-0.008	0.005	21.663	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.787	-0.883	21.242	-0.206	-0.206	0.000	0.000	0.000	0.000
36	A	83	VAL	0	-0.025	-0.010	16.456	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.036	-0.014	17.299	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	85	TYR	0	0.081	0.033	18.632	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	86	LEU	0	-0.009	-0.013	15.015	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	87	LYS	1	0.841	0.916	13.695	0.164	0.164	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-0.994	-0.996	15.294	-0.316	-0.316	0.000	0.000	0.000	0.000
42	A	89	GLN	0	-0.069	-0.029	16.693	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	90	GLY	0	-0.036	-0.007	13.428	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.043	-0.011	11.228	-0.186	-0.186	0.000	0.000	0.000	0.000
45	A	92	THR	0	-0.029	-0.027	7.267	0.237	0.237	0.000	0.000	0.000	0.000
46	A	93	PRO	0	-0.032	0.001	9.877	0.001	0.001	0.000	0.000	0.000	0.000
47	A	94	PHE	0	-0.026	-0.033	6.016	0.154	0.154	0.000	0.000	0.000	0.000
48	A	95	ALA	0	-0.001	-0.003	11.838	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	96	TYR	0	-0.030	-0.042	14.638	0.062	0.062	0.000	0.000	0.000	0.000
50	A	97	LEU	0	-0.042	-0.026	16.404	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	98	SER	0	0.062	0.056	17.578	0.049	0.049	0.000	0.000	0.000	0.000
52	A	99	VAL	0	-0.004	-0.017	17.697	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	100	GLY	0	0.014	0.004	20.625	0.000	0.000	0.000	0.000	0.000	0.000
54	A	101	GLU	-1	-0.861	-0.890	23.135	0.089	0.089	0.000	0.000	0.000	0.000
55	A	102	PHE	0	-0.025	-0.003	24.374	0.001	0.001	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.851	-0.929	23.958	0.052	0.052	0.000	0.000	0.000	0.000
57	A	104	GLY	0	-0.012	-0.021	26.991	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.817	-0.907	30.664	0.023	0.023	0.000	0.000	0.000	0.000
59	A	106	ALA	0	-0.015	-0.019	34.365	0.005	0.005	0.000	0.000	0.000	0.000
60	A	107	ALA	0	-0.020	-0.014	36.761	0.003	0.003	0.000	0.000	0.000	0.000
61	A	108	ALA	0	0.029	0.021	32.493	0.001	0.001	0.000	0.000	0.000	0.000
62	A	109	ILE	0	0.021	0.021	31.562	0.004	0.004	0.000	0.000	0.000	0.000
63	A	110	ALA	0	-0.064	-0.034	33.767	0.006	0.006	0.000	0.000	0.000	0.000
64	A	111	ASP	-1	-0.961	-0.971	35.465	0.025	0.025	0.000	0.000	0.000	0.000
65	A	112	SER	0	-0.018	-0.024	31.564	0.004	0.004	0.000	0.000	0.000	0.000
66	A	113	GLY	0	-0.021	-0.008	33.312	0.006	0.006	0.000	0.000	0.000	0.000
67	A	114	LEU	0	-0.025	-0.014	29.010	0.008	0.008	0.000	0.000	0.000	0.000
68	A	115	ALA	0	0.048	0.026	33.051	0.007	0.007	0.000	0.000	0.000	0.000
69	A	116	ARG	1	0.877	0.934	35.641	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	117	GLY	0	0.001	-0.003	32.254	0.005	0.005	0.000	0.000	0.000	0.000
71	A	118	LYS	1	0.864	0.936	31.670	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	119	SER	0	-0.026	-0.002	31.103	0.000	0.000	0.000	0.000	0.000	0.000
73	A	120	ALA	0	-0.036	-0.011	33.125	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.013	-0.012	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	122	ARG	1	0.804	0.879	33.395	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.027	-0.020	32.410	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	124	GLN	0	0.035	0.030	31.366	0.007	0.007	0.000	0.000	0.000	0.000
78	A	125	ALA	0	0.074	0.049	28.925	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	126	TRP	0	0.019	-0.002	30.922	0.004	0.004	0.000	0.000	0.000	0.000
80	A	127	ASN	0	-0.070	-0.038	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	128	SER	0	0.040	0.014	26.634	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	129	GLN	0	-0.022	-0.017	28.456	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	130	VAL	0	0.054	0.040	27.205	0.007	0.007	0.000	0.000	0.000	0.000
84	A	131	MET	0	-0.034	0.003	26.884	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	132	ASP	-1	-0.855	-0.919	28.171	0.157	0.157	0.000	0.000	0.000	0.000
86	A	133	LEU	0	0.021	0.006	22.962	0.000	0.000	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.018	-0.014	26.711	0.016	0.016	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.012	0.010	29.455	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	136	PRO	0	-0.014	-0.016	29.543	0.005	0.005	0.000	0.000	0.000	0.000
90	A	137	SER	0	0.004	-0.003	29.725	0.006	0.006	0.000	0.000	0.000	0.000
91	A	138	TRP	0	0.044	0.027	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.840	0.909	25.006	-0.234	-0.234	0.000	0.000	0.000	0.000
93	A	140	ALA	0	-0.006	-0.009	24.912	0.009	0.009	0.000	0.000	0.000	0.000
94	A	141	HIS	0	0.019	0.013	25.350	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	142	LEU	0	0.009	0.019	21.255	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	143	LEU	0	-0.020	-0.003	20.992	0.005	0.005	0.000	0.000	0.000	0.000
97	A	144	LYS	1	0.848	0.917	22.626	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	145	ARG	1	0.815	0.872	19.665	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	146	ALA	0	0.040	0.022	18.363	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	147	ALA	0	0.036	0.018	19.439	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	148	GLU	-1	-0.847	-0.900	21.847	0.026	0.026	0.000	0.000	0.000	0.000
102	A	149	LEU	0	-0.004	0.006	17.519	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	150	ARG	1	0.869	0.892	17.761	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.763	0.862	18.732	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	152	GLN	0	-0.041	-0.019	20.242	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.003	0.017	18.285	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	154	TYR	0	0.033	0.009	14.327	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	155	ALA	0	0.028	0.017	10.400	0.054	0.054	0.000	0.000	0.000	0.000
109	A	156	GLY	0	0.005	-0.006	10.028	0.137	0.137	0.000	0.000	0.000	0.000
110	A	157	LEU	0	-0.045	-0.017	11.071	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	158	PHE	0	0.030	0.013	10.382	0.114	0.114	0.000	0.000	0.000	0.000
112	A	159	LEU	0	-0.042	-0.021	12.375	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	160	ASP	-1	-0.697	-0.826	14.475	0.185	0.185	0.000	0.000	0.000	0.000
114	A	161	THR	0	0.020	-0.020	16.757	0.028	0.028	0.000	0.000	0.000	0.000
115	A	162	LEU	0	-0.036	-0.010	14.642	0.002	0.002	0.000	0.000	0.000	0.000
116	A	163	ASP	-1	-0.822	-0.914	18.974	0.232	0.232	0.000	0.000	0.000	0.000
117	A	164	SER	0	0.023	-0.021	21.395	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	165	PHE	0	-0.061	-0.029	21.963	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	166	GLN	0	-0.010	-0.024	23.895	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	167	LEU	0	0.016	0.008	27.065	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	168	GLN	0	-0.036	-0.028	29.221	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	169	ALA	0	-0.046	-0.018	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.750	-0.858	33.037	0.121	0.121	0.000	0.000	0.000	0.000
124	A	171	GLU	-1	-0.799	-0.884	32.974	0.122	0.122	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.818	0.881	32.771	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	173	ARG	1	0.811	0.920	28.582	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	174	GLU	-1	-0.684	-0.795	27.879	0.268	0.268	0.000	0.000	0.000	0.000
128	A	175	GLY	0	-0.022	-0.015	28.251	0.014	0.014	0.000	0.000	0.000	0.000
129	A	176	GLN	0	-0.009	-0.027	27.331	0.014	0.014	0.000	0.000	0.000	0.000
130	A	177	ARG	1	0.749	0.840	22.718	-0.313	-0.313	0.000	0.000	0.000	0.000
131	A	178	ARG	1	0.891	0.921	23.557	-0.207	-0.207	0.000	0.000	0.000	0.000
132	A	179	ALA	0	-0.048	-0.007	24.967	0.015	0.015	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.054	0.029	19.596	0.005	0.005	0.000	0.000	0.000	0.000
134	A	181	ALA	0	0.055	0.027	20.033	0.028	0.028	0.000	0.000	0.000	0.000
135	A	182	SER	0	-0.043	-0.034	20.511	0.022	0.022	0.000	0.000	0.000	0.000
136	A	183	PHE	0	-0.011	-0.007	18.808	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	184	LEU	0	0.040	0.022	15.690	0.002	0.002	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.041	0.015	17.393	0.042	0.042	0.000	0.000	0.000	0.000
139	A	186	GLN	0	-0.107	-0.051	19.228	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	187	LEU	0	0.029	0.006	16.138	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	188	HIS	0	0.029	0.017	11.589	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	189	ARG	1	0.896	0.958	16.310	-0.339	-0.339	0.000	0.000	0.000	0.000
143	A	190	GLN	0	-0.100	-0.055	19.486	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.741	-0.831	16.798	0.147	0.147	0.000	0.000	0.000	0.000
145	A	192	PRO	0	0.017	0.012	14.745	0.033	0.033	0.000	0.000	0.000	0.000
146	A	193	GLY	0	-0.037	-0.017	13.821	0.046	0.046	0.000	0.000	0.000	0.000
147	A	194	LEU	0	-0.064	-0.020	12.526	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	195	LYS	1	0.957	0.973	5.221	-1.674	-1.674	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.003	0.017	9.149	-0.202	-0.202	0.000	0.000	0.000	0.000
150	A	197	PHE	0	0.012	-0.005	7.311	0.440	0.440	0.000	0.000	0.000	0.000
151	A	198	PHE	0	0.022	0.005	8.689	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	199	ASN	0	0.004	-0.007	10.825	0.045	0.045	0.000	0.000	0.000	0.000
153	A	200	ARG	1	0.839	0.902	13.575	-0.183	-0.183	0.000	0.000	0.000	0.000
154	A	201	GLY	0	0.077	0.034	14.133	0.100	0.100	0.000	0.000	0.000	0.000
155	A	202	PHE	0	0.011	-0.003	13.695	0.056	0.056	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.882	-0.928	17.295	0.336	0.336	0.000	0.000	0.000	0.000
157	A	204	VAL	0	-0.017	-0.022	17.114	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	205	LEU	0	0.023	0.020	11.983	0.025	0.025	0.000	0.000	0.000	0.000
159	A	206	PRO	0	-0.008	-0.002	15.790	0.060	0.060	0.000	0.000	0.000	0.000
160	A	207	GLU	-1	-0.883	-0.906	18.310	0.355	0.355	0.000	0.000	0.000	0.000
161	A	208	LEU	0	-0.079	-0.031	15.359	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	209	PRO	0	0.037	0.020	14.171	0.156	0.156	0.000	0.000	0.000	0.000
163	A	210	GLY	0	-0.002	-0.013	11.207	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	211	VAL	0	-0.065	-0.023	11.661	0.017	0.017	0.000	0.000	0.000	0.000
165	A	212	ALA	0	0.002	0.011	8.940	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.054	-0.046	4.591	0.210	0.219	-0.001	-0.005	-0.002	0.000
167	A	214	ALA	0	0.019	0.001	3.605	2.574	3.075	0.010	-0.118	-0.393	0.000
168	A	215	VAL	0	-0.014	-0.008	5.520	-0.592	-0.592	0.000	0.000	0.000	0.000
169	A	216	ALA	0	0.008	0.013	8.928	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	217	VAL	0	0.004	-0.016	10.698	0.070	0.070	0.000	0.000	0.000	0.000
171	A	218	GLU	-1	-0.795	-0.824	13.810	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	219	SER	0	-0.029	-0.046	16.685	0.038	0.038	0.000	0.000	0.000	0.000
173	A	220	ILE	0	-0.095	-0.049	13.990	0.032	0.032	0.000	0.000	0.000	0.000
174	A	221	HIS	0	-0.083	-0.067	17.362	0.022	0.022	0.000	0.000	0.000	0.000
175	A	222	ALA	0	-0.003	0.011	19.752	0.008	0.008	0.000	0.000	0.000	0.000
176	A	223	GLY	0	0.091	0.039	20.073	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	224	TRP	0	-0.006	-0.008	22.110	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.778	-0.866	24.460	0.030	0.030	0.000	0.000	0.000	0.000
179	A	226	ALA	0	0.009	-0.014	26.191	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	227	ALA	0	-0.043	-0.006	28.101	0.000	0.000	0.000	0.000	0.000	0.000
181	A	228	ALA	0	-0.050	-0.032	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	229	GLY	0	-0.010	0.004	31.091	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	230	GLN	0	-0.024	-0.006	29.700	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	231	TYR	0	0.042	0.013	23.892	0.003	0.003	0.000	0.000	0.000	0.000
185	A	232	ARG	1	0.765	0.863	25.798	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	233	GLU	-1	-0.803	-0.880	24.090	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	234	VAL	0	-0.039	-0.013	20.393	0.008	0.008	0.000	0.000	0.000	0.000
188	A	235	PRO	0	-0.010	0.003	23.778	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	236	GLN	0	-0.029	-0.016	23.913	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	237	ASP	-1	-0.864	-0.942	25.059	0.075	0.075	0.000	0.000	0.000	0.000
191	A	238	ASP	-1	-0.855	-0.933	22.571	0.111	0.111	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.765	0.844	20.382	0.021	0.021	0.000	0.000	0.000	0.000
193	A	240	ASP	-1	-0.895	-0.943	20.786	0.115	0.115	0.000	0.000	0.000	0.000
194	A	241	TRP	0	-0.039	-0.025	20.024	0.031	0.031	0.000	0.000	0.000	0.000
195	A	242	LEU	0	-0.004	-0.009	16.933	0.041	0.041	0.000	0.000	0.000	0.000
196	A	243	LYS	1	0.869	0.929	17.797	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	244	GLY	0	-0.004	0.001	18.060	0.032	0.032	0.000	0.000	0.000	0.000
198	A	245	HIS	0	0.007	0.005	16.568	0.075	0.075	0.000	0.000	0.000	0.000
199	A	246	LEU	0	0.012	-0.003	12.717	0.100	0.100	0.000	0.000	0.000	0.000
200	A	247	ASP	-1	-0.796	-0.871	13.340	0.333	0.333	0.000	0.000	0.000	0.000
201	A	248	ALA	0	-0.011	0.001	15.182	0.045	0.045	0.000	0.000	0.000	0.000
202	A	249	LEU	0	-0.011	-0.005	10.573	0.094	0.094	0.000	0.000	0.000	0.000
203	A	250	ARG	1	0.893	0.922	10.714	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	251	ALA	0	-0.066	-0.027	11.765	0.051	0.051	0.000	0.000	0.000	0.000
205	A	252	GLN	0	-0.096	-0.043	10.932	0.049	0.049	0.000	0.000	0.000	0.000
206	A	253	GLY	0	-0.015	-0.005	8.826	0.229	0.229	0.000	0.000	0.000	0.000
207	A	254	MET	0	-0.034	0.009	6.600	1.118	1.118	0.000	0.000	0.000	0.000
208	A	255	PRO	0	0.000	-0.007	2.494	-1.692	-1.408	2.182	-1.285	-1.181	-0.002
209	A	256	ILE	0	0.009	0.015	4.419	-0.271	-0.200	-0.001	-0.031	-0.040	0.000
210	A	257	VAL	0	-0.017	-0.007	6.108	-0.358	-0.358	0.000	0.000	0.000	0.000
211	A	258	ALA	0	-0.008	0.003	8.561	0.101	0.101	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.019	0.019	12.148	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	260	ASP	-1	-0.678	-0.832	14.339	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	261	TYR	0	-0.116	-0.093	17.379	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	262	LEU	0	-0.030	-0.028	20.702	0.017	0.017	0.000	0.000	0.000	0.000
216	A	263	PRO	0	-0.027	0.012	23.330	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	264	PRO	0	0.023	0.002	25.304	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	265	GLU	-1	-0.854	-0.935	26.347	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	266	ARG	1	0.785	0.883	26.198	0.142	0.142	0.000	0.000	0.000	0.000
220	A	267	ARG	1	0.917	0.941	20.971	0.310	0.310	0.000	0.000	0.000	0.000
221	A	268	ASP	-1	-0.902	-0.944	23.062	-0.224	-0.224	0.000	0.000	0.000	0.000
222	A	269	GLU	-1	-0.807	-0.902	23.691	-0.168	-0.168	0.000	0.000	0.000	0.000
223	A	270	ALA	0	0.027	0.017	20.229	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	271	ARG	1	0.783	0.861	18.036	0.411	0.411	0.000	0.000	0.000	0.000
225	A	272	ALA	0	-0.022	-0.005	19.019	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	273	LEU	0	-0.016	-0.007	17.776	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	274	ALA	0	0.023	0.009	14.969	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	275	ALA	0	0.009	-0.002	14.620	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	276	ARG	1	0.846	0.924	16.152	0.096	0.096	0.000	0.000	0.000	0.000
230	A	277	LEU	0	0.001	0.004	13.223	0.022	0.022	0.000	0.000	0.000	0.000
231	A	278	ARG	1	0.826	0.901	9.376	1.317	1.317	0.000	0.000	0.000	0.000
232	A	279	SER	0	-0.121	-0.065	12.592	0.033	0.033	0.000	0.000	0.000	0.000
233	A	280	GLU	-1	-0.826	-0.892	14.958	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	281	GLY	0	-0.035	-0.009	11.073	0.088	0.088	0.000	0.000	0.000	0.000
235	A	282	TYR	0	-0.036	-0.011	8.981	0.164	0.164	0.000	0.000	0.000	0.000
236	A	283	VAL	0	0.002	-0.005	4.778	-0.092	-0.077	-0.001	-0.004	-0.010	0.000
237	A	284	PRO	0	-0.038	-0.006	7.985	0.104	0.104	0.000	0.000	0.000	0.000
238	A	285	PHE	0	-0.022	0.002	11.230	-0.179	-0.179	0.000	0.000	0.000	0.000
239	A	286	VAL	0	0.000	0.015	13.452	0.090	0.090	0.000	0.000	0.000	0.000
240	A	287	SER	0	0.006	-0.002	17.175	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	288	THR	0	0.039	-0.013	19.664	0.023	0.023	0.000	0.000	0.000	0.000
242	A	289	PRO	0	0.027	0.003	20.903	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	290	ALA	0	-0.022	-0.007	22.410	0.015	0.015	0.000	0.000	0.000	0.000
244	A	291	LEU	0	-0.055	-0.012	17.117	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	292	ASP	-1	-0.816	-0.891	20.447	-0.156	-0.156	0.000	0.000	0.000	0.000
246	A	293	TYR	0	-0.022	-0.006	21.630	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	294	LEU	0	0.030	0.016	19.070	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	295	GLY	0	0.005	0.011	18.531	0.003	0.003	0.000	0.000	0.000	0.000
249	A	296	VAL	0	-0.052	-0.022	16.789	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	297	SER	0	0.029	0.001	10.903	-0.086	-0.086	0.000	0.000	0.000	0.000
251	A	298	ASP	-1	-0.816	-0.902	12.500	-0.952	-0.952	0.000	0.000	0.000	0.000
252	A	299	VAL	0	-0.002	-0.005	14.711	0.088	0.088	0.000	0.000	0.000	0.000
253	A	300	GLU	-1	-0.881	-0.909	18.353	-0.363	-0.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:GLY)