FMO DATABASE

FMODB ID: 72YZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3249859.153797
FMO2-HF: Nuclear repulsion	3153851.36083
FMO2-HF: Total energy	-96007.792968
FMO2-MP2: Total energy	-96294.847862

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.
-3.916	-1.11	2.753	-2.702	-2.856	-0.005

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 : 0.009 / q_NPA : -0.007

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	0.035	0.001	3.805	0.127	1.482	-0.013	-0.751	-0.591	0.003
4	A	51	SER	0	0.001	-0.002	6.772	0.846	0.846	0.000	0.000	0.000	0.000
5	A	52	VAL	0	-0.003	0.002	7.865	-0.303	-0.303	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.030	0.018	9.795	0.148	0.148	0.000	0.000	0.000	0.000
7	A	54	PHE	0	0.006	-0.006	11.089	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	55	TRP	0	-0.022	-0.015	15.102	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	56	TYR	0	0.043	-0.004	16.332	0.011	0.011	0.000	0.000	0.000	0.000
10	A	57	ALA	0	0.011	0.021	20.598	0.026	0.026	0.000	0.000	0.000	0.000
11	A	58	GLU	-1	-0.877	-0.941	23.343	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	59	ARG	1	0.818	0.892	25.331	0.104	0.104	0.000	0.000	0.000	0.000
13	A	60	PRO	0	0.065	0.045	20.526	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	61	PRO	0	-0.003	0.006	21.250	0.005	0.005	0.000	0.000	0.000	0.000
15	A	62	LEU	0	0.033	0.008	19.768	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	63	ALA	0	0.028	0.018	19.396	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	64	GLU	-1	-0.877	-0.943	19.827	-0.358	-0.358	0.000	0.000	0.000	0.000
18	A	65	LEU	0	-0.031	-0.028	16.259	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	66	SER	0	-0.068	-0.039	15.035	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	67	GLN	0	-0.025	-0.011	15.015	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	68	PHE	0	-0.078	-0.023	11.630	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	69	ASP	-1	-0.806	-0.886	6.137	-4.308	-4.308	0.000	0.000	0.000	0.000
23	A	70	TRP	0	-0.023	-0.018	2.668	-0.301	0.379	0.652	-0.618	-0.714	-0.004
24	A	71	VAL	0	0.032	0.015	8.399	0.087	0.087	0.000	0.000	0.000	0.000
25	A	72	VAL	0	-0.029	-0.002	10.712	0.103	0.103	0.000	0.000	0.000	0.000
26	A	73	LEU	0	0.012	0.000	13.064	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	74	GLU	-1	-0.845	-0.909	16.704	0.027	0.027	0.000	0.000	0.000	0.000
28	A	75	ALA	0	-0.001	-0.021	19.079	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	76	ALA	0	-0.099	-0.039	20.558	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	77	HIS	0	-0.011	-0.007	22.985	0.000	0.000	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.019	0.007	18.888	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.894	0.944	22.952	0.084	0.084	0.000	0.000	0.000	0.000
33	A	80	PRO	0	0.043	0.001	21.876	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	81	ALA	0	-0.010	-0.003	21.747	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.801	-0.893	21.483	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	83	VAL	0	-0.020	-0.009	16.471	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.040	-0.028	17.340	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	85	TYR	0	0.058	0.033	18.949	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	86	LEU	0	-0.005	-0.010	15.127	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	87	LYS	1	0.853	0.930	13.674	0.077	0.077	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-0.999	-0.991	15.389	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	89	GLN	0	-0.047	-0.029	17.021	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	90	GLY	0	-0.038	0.000	13.598	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.036	0.000	11.268	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	92	THR	0	-0.038	-0.028	7.199	0.231	0.231	0.000	0.000	0.000	0.000
46	A	93	PRO	0	-0.047	-0.012	9.903	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	94	PHE	0	-0.012	-0.026	6.118	0.172	0.172	0.000	0.000	0.000	0.000
48	A	95	ALA	0	-0.020	-0.010	12.091	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	96	TYR	0	-0.022	-0.040	14.968	0.069	0.069	0.000	0.000	0.000	0.000
50	A	97	LEU	0	-0.039	-0.025	16.597	0.000	0.000	0.000	0.000	0.000	0.000
51	A	98	SER	0	0.038	0.038	17.813	0.043	0.043	0.000	0.000	0.000	0.000
52	A	99	VAL	0	-0.013	-0.014	17.938	0.000	0.000	0.000	0.000	0.000	0.000
53	A	100	GLY	0	0.031	0.008	20.898	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	101	GLU	-1	-0.862	-0.886	23.492	0.075	0.075	0.000	0.000	0.000	0.000
55	A	102	PHE	0	-0.025	-0.010	24.713	0.003	0.003	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.832	-0.912	24.602	0.047	0.047	0.000	0.000	0.000	0.000
57	A	104	GLY	0	-0.023	-0.025	27.709	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.795	-0.889	31.252	0.020	0.020	0.000	0.000	0.000	0.000
59	A	106	ALA	0	-0.015	-0.013	34.904	0.006	0.006	0.000	0.000	0.000	0.000
60	A	107	ALA	0	-0.035	-0.028	37.119	0.004	0.004	0.000	0.000	0.000	0.000
61	A	108	ALA	0	0.002	0.009	32.805	0.001	0.001	0.000	0.000	0.000	0.000
62	A	109	ILE	0	0.014	0.002	31.678	0.004	0.004	0.000	0.000	0.000	0.000
63	A	110	ALA	0	-0.068	-0.023	34.049	0.006	0.006	0.000	0.000	0.000	0.000
64	A	111	ASP	-1	-0.949	-0.965	35.897	0.030	0.030	0.000	0.000	0.000	0.000
65	A	112	SER	0	-0.041	-0.030	31.827	0.004	0.004	0.000	0.000	0.000	0.000
66	A	113	GLY	0	-0.015	-0.003	33.476	0.006	0.006	0.000	0.000	0.000	0.000
67	A	114	LEU	0	-0.021	-0.019	29.306	0.009	0.009	0.000	0.000	0.000	0.000
68	A	115	ALA	0	0.041	0.024	33.366	0.005	0.005	0.000	0.000	0.000	0.000
69	A	116	ARG	1	0.897	0.939	36.016	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	117	GLY	0	-0.003	-0.001	32.265	0.003	0.003	0.000	0.000	0.000	0.000
71	A	118	LYS	1	0.921	0.969	31.929	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	119	SER	0	-0.024	-0.007	31.802	0.001	0.001	0.000	0.000	0.000	0.000
73	A	120	ALA	0	-0.055	-0.025	33.663	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.024	-0.007	31.341	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	122	ARG	1	0.826	0.904	33.773	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.024	-0.014	32.713	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	124	GLN	0	0.061	0.042	31.666	0.010	0.010	0.000	0.000	0.000	0.000
78	A	125	ALA	0	0.037	0.028	29.190	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	126	TRP	0	0.038	-0.001	31.260	0.005	0.005	0.000	0.000	0.000	0.000
80	A	127	ASN	0	-0.056	-0.029	30.106	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	128	SER	0	0.057	0.010	26.582	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	129	GLN	0	-0.129	-0.071	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	130	VAL	0	0.070	0.039	27.779	0.007	0.007	0.000	0.000	0.000	0.000
84	A	131	MET	0	-0.041	-0.003	27.163	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	132	ASP	-1	-0.848	-0.917	28.190	0.152	0.152	0.000	0.000	0.000	0.000
86	A	133	LEU	0	0.020	0.004	23.675	0.002	0.002	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.020	-0.013	26.938	0.017	0.017	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.031	-0.003	29.623	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	136	PRO	0	0.002	-0.015	29.687	0.006	0.006	0.000	0.000	0.000	0.000
90	A	137	SER	0	-0.012	-0.008	30.052	0.007	0.007	0.000	0.000	0.000	0.000
91	A	138	TRP	0	0.050	0.030	24.315	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.853	0.909	25.219	-0.231	-0.231	0.000	0.000	0.000	0.000
93	A	140	ALA	0	-0.010	-0.011	25.238	0.010	0.010	0.000	0.000	0.000	0.000
94	A	141	HIS	0	0.017	0.015	25.698	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	142	LEU	0	0.013	0.012	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	143	LEU	0	-0.009	0.006	21.184	0.008	0.008	0.000	0.000	0.000	0.000
97	A	144	LYS	1	0.846	0.922	22.728	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	145	ARG	1	0.968	0.978	21.226	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	146	ALA	0	0.050	0.028	18.392	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	147	ALA	0	0.017	0.010	19.364	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	148	GLU	-1	-0.881	-0.933	21.760	0.052	0.052	0.000	0.000	0.000	0.000
102	A	149	LEU	0	0.007	0.008	17.789	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	150	ARG	1	0.879	0.910	17.485	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.791	0.889	18.505	-0.106	-0.106	0.000	0.000	0.000	0.000
105	A	152	GLN	0	-0.041	-0.020	20.209	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.017	0.009	18.178	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	154	TYR	0	0.010	-0.001	14.402	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	155	ALA	0	0.019	0.009	10.306	0.050	0.050	0.000	0.000	0.000	0.000
109	A	156	GLY	0	0.026	0.000	10.099	0.163	0.163	0.000	0.000	0.000	0.000
110	A	157	LEU	0	-0.049	-0.018	11.162	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	158	PHE	0	0.021	0.012	10.760	0.111	0.111	0.000	0.000	0.000	0.000
112	A	159	LEU	0	-0.042	-0.025	12.604	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	160	ASP	-1	-0.707	-0.836	14.868	0.135	0.135	0.000	0.000	0.000	0.000
114	A	161	THR	0	0.012	-0.006	17.379	0.036	0.036	0.000	0.000	0.000	0.000
115	A	162	LEU	0	-0.030	-0.013	14.954	0.012	0.012	0.000	0.000	0.000	0.000
116	A	163	ASP	-1	-0.890	-0.950	19.410	0.193	0.193	0.000	0.000	0.000	0.000
117	A	164	SER	0	0.038	-0.019	21.795	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	165	PHE	0	-0.056	-0.025	22.213	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	166	GLN	0	-0.003	-0.012	23.879	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	167	LEU	0	0.014	0.016	27.297	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	168	GLN	0	-0.054	-0.039	29.824	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	169	ALA	0	-0.018	-0.016	31.929	0.000	0.000	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.720	-0.844	32.762	0.105	0.105	0.000	0.000	0.000	0.000
124	A	171	GLU	-1	-0.924	-0.960	32.967	0.109	0.109	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.893	0.939	33.454	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	173	ARG	1	0.859	0.935	28.553	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	174	GLU	-1	-0.726	-0.827	28.009	0.249	0.249	0.000	0.000	0.000	0.000
128	A	175	GLY	0	-0.024	-0.019	28.482	0.015	0.015	0.000	0.000	0.000	0.000
129	A	176	GLN	0	0.000	-0.009	27.195	0.013	0.013	0.000	0.000	0.000	0.000
130	A	177	ARG	1	0.769	0.865	22.734	-0.291	-0.291	0.000	0.000	0.000	0.000
131	A	178	ARG	1	0.905	0.935	23.745	-0.188	-0.188	0.000	0.000	0.000	0.000
132	A	179	ALA	0	-0.041	-0.010	24.998	0.018	0.018	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.053	0.035	19.804	0.008	0.008	0.000	0.000	0.000	0.000
134	A	181	ALA	0	0.063	0.030	20.111	0.031	0.031	0.000	0.000	0.000	0.000
135	A	182	SER	0	-0.032	-0.018	20.551	0.025	0.025	0.000	0.000	0.000	0.000
136	A	183	PHE	0	-0.010	-0.007	19.296	0.005	0.005	0.000	0.000	0.000	0.000
137	A	184	LEU	0	0.046	0.023	15.948	0.006	0.006	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.033	0.018	17.407	0.046	0.046	0.000	0.000	0.000	0.000
139	A	186	GLN	0	-0.114	-0.060	19.066	0.004	0.004	0.000	0.000	0.000	0.000
140	A	187	LEU	0	0.015	0.004	16.170	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	188	HIS	0	0.053	0.024	12.126	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	189	ARG	1	0.905	0.957	16.241	-0.354	-0.354	0.000	0.000	0.000	0.000
143	A	190	GLN	0	-0.121	-0.078	19.207	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.755	-0.846	16.715	0.192	0.192	0.000	0.000	0.000	0.000
145	A	192	PRO	0	0.022	0.019	14.835	0.049	0.049	0.000	0.000	0.000	0.000
146	A	193	GLY	0	-0.050	-0.028	13.439	0.082	0.082	0.000	0.000	0.000	0.000
147	A	194	LEU	0	-0.059	-0.011	12.330	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	195	LYS	1	0.966	0.982	5.095	-1.662	-1.662	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.009	0.012	9.056	-0.247	-0.247	0.000	0.000	0.000	0.000
150	A	197	PHE	0	0.023	0.009	7.694	0.396	0.396	0.000	0.000	0.000	0.000
151	A	198	PHE	0	0.021	0.003	8.803	-0.189	-0.189	0.000	0.000	0.000	0.000
152	A	199	ASN	0	0.004	0.006	11.005	0.021	0.021	0.000	0.000	0.000	0.000
153	A	200	ARG	1	0.905	0.939	13.149	-0.141	-0.141	0.000	0.000	0.000	0.000
154	A	201	GLY	0	0.098	0.035	13.867	0.098	0.098	0.000	0.000	0.000	0.000
155	A	202	PHE	0	-0.013	-0.010	13.773	0.047	0.047	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.907	-0.959	17.246	0.295	0.295	0.000	0.000	0.000	0.000
157	A	204	VAL	0	-0.006	-0.020	17.132	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	205	LEU	0	0.010	0.013	12.165	0.024	0.024	0.000	0.000	0.000	0.000
159	A	206	PRO	0	-0.016	-0.005	15.835	0.066	0.066	0.000	0.000	0.000	0.000
160	A	207	GLU	-1	-0.887	-0.921	17.926	0.355	0.355	0.000	0.000	0.000	0.000
161	A	208	LEU	0	-0.083	-0.033	15.542	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	209	PRO	0	0.022	0.011	14.306	0.153	0.153	0.000	0.000	0.000	0.000
163	A	210	GLY	0	0.000	-0.014	11.500	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	211	VAL	0	-0.066	-0.015	11.515	0.069	0.069	0.000	0.000	0.000	0.000
165	A	212	ALA	0	0.005	0.012	9.266	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.061	-0.047	4.346	0.229	0.239	-0.001	-0.010	0.001	0.000
167	A	214	ALA	0	0.013	-0.004	3.858	2.225	2.650	0.005	-0.079	-0.351	0.000
168	A	215	VAL	0	-0.018	-0.003	5.686	-0.447	-0.447	0.000	0.000	0.000	0.000
169	A	216	ALA	0	-0.004	0.009	8.617	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	217	VAL	0	0.008	-0.015	10.597	0.078	0.078	0.000	0.000	0.000	0.000
171	A	218	GLU	-1	-0.795	-0.837	13.835	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	219	SER	0	-0.020	-0.036	16.805	0.043	0.043	0.000	0.000	0.000	0.000
173	A	220	ILE	0	-0.096	-0.040	14.332	0.034	0.034	0.000	0.000	0.000	0.000
174	A	221	HIS	0	-0.074	-0.080	17.612	0.036	0.036	0.000	0.000	0.000	0.000
175	A	222	ALA	0	-0.007	0.003	19.908	0.017	0.017	0.000	0.000	0.000	0.000
176	A	223	GLY	0	0.083	0.033	20.290	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	224	TRP	0	-0.005	-0.010	22.193	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.868	-0.930	24.322	0.003	0.003	0.000	0.000	0.000	0.000
179	A	226	ALA	0	0.025	-0.006	26.244	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	227	ALA	0	-0.044	-0.011	27.975	0.000	0.000	0.000	0.000	0.000	0.000
181	A	228	ALA	0	-0.067	-0.033	31.153	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	229	GLY	0	0.003	0.011	30.386	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	230	GLN	0	-0.061	-0.027	29.952	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	231	TYR	0	0.047	0.006	23.886	0.000	0.000	0.000	0.000	0.000	0.000
185	A	232	ARG	1	0.902	0.961	26.015	0.022	0.022	0.000	0.000	0.000	0.000
186	A	233	GLU	-1	-0.879	-0.935	24.328	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	234	VAL	0	-0.032	-0.013	20.438	0.012	0.012	0.000	0.000	0.000	0.000
188	A	235	PRO	0	0.007	0.003	23.830	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	236	GLN	0	0.015	0.011	24.853	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	237	ASP	-1	-0.906	-0.956	25.243	0.043	0.043	0.000	0.000	0.000	0.000
191	A	238	ASP	-1	-0.823	-0.912	22.648	0.052	0.052	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.774	0.874	20.143	0.061	0.061	0.000	0.000	0.000	0.000
193	A	240	ASP	-1	-0.937	-0.974	21.193	0.061	0.061	0.000	0.000	0.000	0.000
194	A	241	TRP	0	-0.055	-0.027	19.641	0.026	0.026	0.000	0.000	0.000	0.000
195	A	242	LEU	0	0.002	-0.007	16.794	0.035	0.035	0.000	0.000	0.000	0.000
196	A	243	LYS	1	0.871	0.942	17.915	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	244	GLY	0	0.010	0.005	18.144	0.027	0.027	0.000	0.000	0.000	0.000
198	A	245	HIS	0	0.030	0.013	16.585	0.072	0.072	0.000	0.000	0.000	0.000
199	A	246	LEU	0	0.002	-0.009	12.476	0.084	0.084	0.000	0.000	0.000	0.000
200	A	247	ASP	-1	-0.819	-0.880	13.572	0.223	0.223	0.000	0.000	0.000	0.000
201	A	248	ALA	0	-0.024	-0.001	15.232	0.041	0.041	0.000	0.000	0.000	0.000
202	A	249	LEU	0	0.009	-0.012	10.399	0.080	0.080	0.000	0.000	0.000	0.000
203	A	250	ARG	1	0.903	0.927	10.651	0.023	0.023	0.000	0.000	0.000	0.000
204	A	251	ALA	0	-0.056	-0.014	11.621	0.047	0.047	0.000	0.000	0.000	0.000
205	A	252	GLN	0	-0.092	-0.038	10.821	0.087	0.087	0.000	0.000	0.000	0.000
206	A	253	GLY	0	-0.012	-0.003	8.568	0.231	0.231	0.000	0.000	0.000	0.000
207	A	254	MET	0	-0.051	0.000	6.500	1.061	1.061	0.000	0.000	0.000	0.000
208	A	255	PRO	0	-0.007	-0.006	2.258	-1.718	-1.452	2.111	-1.226	-1.150	-0.004
209	A	256	ILE	0	0.013	0.006	4.567	0.033	0.103	-0.001	-0.018	-0.051	0.000
210	A	257	VAL	0	-0.009	-0.001	6.012	-0.382	-0.382	0.000	0.000	0.000	0.000
211	A	258	ALA	0	-0.028	-0.002	8.440	0.176	0.176	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.018	0.007	12.113	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	260	ASP	-1	-0.677	-0.822	14.443	-0.112	-0.112	0.000	0.000	0.000	0.000
214	A	261	TYR	0	-0.108	-0.087	17.622	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	262	LEU	0	-0.037	-0.026	20.872	0.016	0.016	0.000	0.000	0.000	0.000
216	A	263	PRO	0	-0.036	0.009	23.367	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	264	PRO	0	0.040	0.005	25.526	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	265	GLU	-1	-0.917	-0.970	26.542	-0.145	-0.145	0.000	0.000	0.000	0.000
219	A	266	ARG	1	0.865	0.946	26.136	0.150	0.150	0.000	0.000	0.000	0.000
220	A	267	ARG	1	0.913	0.946	21.240	0.315	0.315	0.000	0.000	0.000	0.000
221	A	268	ASP	-1	-0.880	-0.937	23.465	-0.249	-0.249	0.000	0.000	0.000	0.000
222	A	269	GLU	-1	-0.886	-0.968	24.205	-0.196	-0.196	0.000	0.000	0.000	0.000
223	A	270	ALA	0	0.008	0.000	20.336	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	271	ARG	1	0.869	0.949	19.047	0.396	0.396	0.000	0.000	0.000	0.000
225	A	272	ALA	0	-0.004	0.004	19.455	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	273	LEU	0	-0.017	-0.008	18.038	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	274	ALA	0	0.022	0.010	15.322	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	275	ALA	0	0.003	-0.005	15.089	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	276	ARG	1	0.913	0.968	16.643	0.160	0.160	0.000	0.000	0.000	0.000
230	A	277	LEU	0	0.024	0.012	13.448	0.010	0.010	0.000	0.000	0.000	0.000
231	A	278	ARG	1	0.855	0.911	9.465	1.410	1.410	0.000	0.000	0.000	0.000
232	A	279	SER	0	-0.132	-0.057	12.870	0.015	0.015	0.000	0.000	0.000	0.000
233	A	280	GLU	-1	-0.890	-0.938	14.962	-0.135	-0.135	0.000	0.000	0.000	0.000
234	A	281	GLY	0	-0.037	-0.013	11.050	0.093	0.093	0.000	0.000	0.000	0.000
235	A	282	TYR	0	-0.031	-0.011	9.166	0.051	0.051	0.000	0.000	0.000	0.000
236	A	283	VAL	0	0.010	0.004	5.075	-0.093	-0.093	0.000	0.000	0.000	0.000
237	A	284	PRO	0	-0.041	-0.010	8.308	0.169	0.169	0.000	0.000	0.000	0.000
238	A	285	PHE	0	-0.013	0.008	11.592	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	286	VAL	0	0.000	0.010	13.685	0.083	0.083	0.000	0.000	0.000	0.000
240	A	287	SER	0	0.010	-0.008	17.339	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	288	THR	0	0.044	0.015	19.615	0.020	0.020	0.000	0.000	0.000	0.000
242	A	289	PRO	0	0.046	0.015	21.283	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	290	ALA	0	-0.013	0.001	22.632	0.014	0.014	0.000	0.000	0.000	0.000
244	A	291	LEU	0	-0.051	-0.017	17.580	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	292	ASP	-1	-0.882	-0.944	20.836	-0.160	-0.160	0.000	0.000	0.000	0.000
246	A	293	TYR	0	0.045	0.027	21.580	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	294	LEU	0	0.020	0.012	19.370	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	295	GLY	0	-0.004	0.010	18.616	0.004	0.004	0.000	0.000	0.000	0.000
249	A	296	VAL	0	-0.047	-0.021	17.262	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	297	SER	0	0.028	0.000	11.346	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	298	ASP	-1	-0.841	-0.932	13.246	-1.083	-1.083	0.000	0.000	0.000	0.000
252	A	299	VAL	0	-0.036	-0.010	15.148	0.098	0.098	0.000	0.000	0.000	0.000
253	A	300	GLU	-1	-0.952	-0.976	18.681	-0.357	-0.357	0.000	0.000	0.000	0.000

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