FMO DATABASE

FMODB ID: QNVVY

Calculation Name: 1T72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T72

Chain ID: A

ChEMBL ID:

UniProt ID: O67053

Base Structure: X-ray

Registration Date: 2023-09-27

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2540281.933786
FMO2-HF: Nuclear repulsion	2453131.774701
FMO2-HF: Total energy	-87150.159085
FMO2-MP2: Total energy	-87400.28949

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-2.143	-0.763	-0.021	-0.755	-0.604	0

Interaction energy analysis for fragmet #1(A:1: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 : -0.017

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].
3	A	3	GLY	0	0.051	0.028	3.798	-0.822	0.558	-0.021	-0.755	-0.604
4	A	4	GLY	0	-0.019	-0.019	7.042	-0.086	-0.086	0.000	0.000	0.000
5	A	5	GLY	0	0.025	0.010	10.329	0.035	0.035	0.000	0.000	0.000
6	A	6	GLY	0	0.078	0.048	10.741	0.036	0.036	0.000	0.000	0.000
7	A	7	MET	0	0.008	-0.011	9.570	0.124	0.124	0.000	0.000	0.000
8	A	8	LYS	1	0.785	0.902	13.766	0.175	0.175	0.000	0.000	0.000
9	A	9	LEU	0	0.075	0.044	15.330	0.028	0.028	0.000	0.000	0.000
10	A	10	PHE	0	0.003	0.008	16.129	0.014	0.014	0.000	0.000	0.000
11	A	11	LYS	1	0.920	0.959	17.097	0.213	0.213	0.000	0.000	0.000
12	A	12	GLU	-1	-0.758	-0.864	19.992	-0.101	-0.101	0.000	0.000	0.000
13	A	13	LEU	0	0.041	0.025	20.472	0.020	0.020	0.000	0.000	0.000
14	A	14	GLU	-1	-0.838	-0.905	21.420	-0.198	-0.198	0.000	0.000	0.000
15	A	15	GLU	-1	-0.910	-0.964	23.564	-0.099	-0.099	0.000	0.000	0.000
16	A	16	THR	0	-0.027	-0.026	25.236	0.018	0.018	0.000	0.000	0.000
17	A	17	LYS	1	0.853	0.917	23.681	0.202	0.202	0.000	0.000	0.000
18	A	18	GLU	-1	-0.961	-0.981	28.002	-0.097	-0.097	0.000	0.000	0.000
19	A	19	GLN	0	-0.076	-0.034	29.554	0.018	0.018	0.000	0.000	0.000
20	A	20	VAL	0	0.067	0.025	30.547	0.006	0.006	0.000	0.000	0.000
21	A	21	ILE	0	0.000	0.010	31.304	0.006	0.006	0.000	0.000	0.000
22	A	22	LYS	1	0.841	0.915	33.862	0.070	0.070	0.000	0.000	0.000
23	A	23	MET	0	0.003	0.001	35.818	0.003	0.003	0.000	0.000	0.000
24	A	24	ALA	0	0.078	0.036	37.106	0.004	0.004	0.000	0.000	0.000
25	A	25	LYS	1	0.904	0.955	38.745	0.061	0.061	0.000	0.000	0.000
26	A	26	LEU	0	0.016	0.004	40.020	0.003	0.003	0.000	0.000	0.000
27	A	27	VAL	0	0.087	0.052	41.342	0.003	0.003	0.000	0.000	0.000
28	A	28	GLN	0	-0.059	-0.026	40.650	0.004	0.004	0.000	0.000	0.000
29	A	29	GLU	-1	-0.963	-0.978	44.727	-0.038	-0.038	0.000	0.000	0.000
30	A	30	ALA	0	0.015	0.014	46.262	0.003	0.003	0.000	0.000	0.000
31	A	31	ILE	0	0.017	-0.002	46.182	0.002	0.002	0.000	0.000	0.000
32	A	32	ASP	-1	-0.916	-0.954	48.988	-0.039	-0.039	0.000	0.000	0.000
33	A	33	LYS	1	0.852	0.912	49.334	0.036	0.036	0.000	0.000	0.000
34	A	34	ALA	0	0.037	0.027	52.248	0.002	0.002	0.000	0.000	0.000
35	A	35	THR	0	0.032	0.017	53.762	0.001	0.001	0.000	0.000	0.000
36	A	36	GLU	-1	-0.813	-0.885	55.385	-0.028	-0.028	0.000	0.000	0.000
37	A	37	ALA	0	-0.033	-0.018	56.704	0.001	0.001	0.000	0.000	0.000
38	A	38	LEU	0	0.026	0.004	58.024	0.001	0.001	0.000	0.000	0.000
39	A	39	ASN	0	-0.047	-0.021	58.760	0.002	0.002	0.000	0.000	0.000
40	A	40	LYS	1	0.691	0.828	60.055	0.029	0.029	0.000	0.000	0.000
41	A	41	GLN	0	-0.048	-0.028	63.018	0.002	0.002	0.000	0.000	0.000
42	A	42	ASN	0	-0.020	0.006	60.147	0.002	0.002	0.000	0.000	0.000
43	A	43	VAL	0	0.083	0.016	60.059	-0.001	-0.001	0.000	0.000	0.000
44	A	44	GLU	-1	-0.967	-0.962	58.235	-0.022	-0.022	0.000	0.000	0.000
45	A	45	LEU	0	-0.014	-0.029	54.435	-0.001	-0.001	0.000	0.000	0.000
46	A	46	ALA	0	0.041	0.027	55.045	-0.001	-0.001	0.000	0.000	0.000
47	A	47	GLU	-1	-0.823	-0.903	54.902	-0.022	-0.022	0.000	0.000	0.000
48	A	48	GLU	-1	-0.947	-0.947	52.196	-0.029	-0.029	0.000	0.000	0.000
49	A	49	VAL	0	-0.016	-0.003	50.327	-0.001	-0.001	0.000	0.000	0.000
50	A	50	ILE	0	0.011	0.005	50.203	-0.001	-0.001	0.000	0.000	0.000
51	A	51	LYS	1	0.745	0.852	50.721	0.024	0.024	0.000	0.000	0.000
52	A	52	GLY	0	-0.062	-0.036	47.455	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.835	-0.928	45.866	-0.042	-0.042	0.000	0.000	0.000
54	A	54	ASP	-1	-0.892	-0.935	45.092	-0.030	-0.030	0.000	0.000	0.000
55	A	55	THR	0	-0.129	-0.071	41.060	-0.001	-0.001	0.000	0.000	0.000
56	A	56	ILE	0	-0.025	-0.025	40.734	-0.003	-0.003	0.000	0.000	0.000
57	A	57	ASP	-1	-0.841	-0.904	40.254	-0.041	-0.041	0.000	0.000	0.000
58	A	58	LEU	0	-0.052	-0.035	39.075	-0.002	-0.002	0.000	0.000	0.000
59	A	59	LEU	0	-0.074	-0.037	34.815	-0.003	-0.003	0.000	0.000	0.000
60	A	60	GLU	-1	-0.724	-0.840	35.205	-0.062	-0.062	0.000	0.000	0.000
61	A	61	VAL	0	0.045	0.021	34.786	-0.004	-0.004	0.000	0.000	0.000
62	A	62	ASP	-1	-0.880	-0.907	31.995	-0.068	-0.068	0.000	0.000	0.000
63	A	63	ILE	0	0.017	-0.007	30.258	-0.006	-0.006	0.000	0.000	0.000
64	A	64	GLU	-1	-0.799	-0.868	29.920	-0.069	-0.069	0.000	0.000	0.000
65	A	65	ARG	1	0.872	0.913	29.897	0.036	0.036	0.000	0.000	0.000
66	A	66	ARG	1	0.777	0.863	26.820	0.077	0.077	0.000	0.000	0.000
67	A	67	CYS	0	0.010	0.012	25.585	-0.011	-0.011	0.000	0.000	0.000
68	A	68	ILE	0	0.009	0.002	25.050	-0.008	-0.008	0.000	0.000	0.000
69	A	69	ARG	1	0.879	0.949	24.177	0.050	0.050	0.000	0.000	0.000
70	A	70	MET	0	-0.025	-0.002	21.217	0.001	0.001	0.000	0.000	0.000
71	A	71	ILE	0	0.015	0.005	20.061	-0.021	-0.021	0.000	0.000	0.000
72	A	72	ALA	0	-0.058	-0.024	20.373	-0.004	-0.004	0.000	0.000	0.000
73	A	73	LEU	0	-0.072	-0.035	18.760	0.011	0.011	0.000	0.000	0.000
74	A	74	TYR	0	-0.082	-0.072	15.312	0.005	0.005	0.000	0.000	0.000
75	A	75	GLN	0	-0.085	-0.015	13.509	-0.004	-0.004	0.000	0.000	0.000
76	A	76	PRO	0	0.022	0.024	15.573	-0.038	-0.038	0.000	0.000	0.000
77	A	77	GLU	-1	-0.911	-0.962	12.234	-0.481	-0.481	0.000	0.000	0.000
78	A	78	ALA	0	-0.021	-0.039	16.894	0.010	0.010	0.000	0.000	0.000
79	A	79	GLY	0	0.065	0.039	18.983	0.024	0.024	0.000	0.000	0.000
80	A	80	ASP	-1	-0.886	-0.935	16.549	-0.349	-0.349	0.000	0.000	0.000
81	A	81	LEU	0	-0.038	-0.028	19.922	0.031	0.031	0.000	0.000	0.000
82	A	82	ARG	1	0.848	0.911	21.775	0.228	0.228	0.000	0.000	0.000
83	A	83	MET	0	0.048	0.029	23.309	0.013	0.013	0.000	0.000	0.000
84	A	84	ILE	0	-0.020	0.000	21.152	0.015	0.015	0.000	0.000	0.000
85	A	85	MET	0	-0.021	-0.012	25.381	0.014	0.014	0.000	0.000	0.000
86	A	86	GLY	0	0.025	0.018	27.651	0.010	0.010	0.000	0.000	0.000
87	A	87	ILE	0	-0.005	-0.014	26.222	0.007	0.007	0.000	0.000	0.000
88	A	88	TYR	0	-0.138	-0.104	29.311	0.007	0.007	0.000	0.000	0.000
89	A	89	LYS	1	0.846	0.928	31.158	0.082	0.082	0.000	0.000	0.000
90	A	90	ILE	0	0.004	0.000	32.358	0.005	0.005	0.000	0.000	0.000
91	A	91	VAL	0	-0.046	-0.020	33.223	0.003	0.003	0.000	0.000	0.000
92	A	92	SER	0	0.022	0.000	35.162	0.003	0.003	0.000	0.000	0.000
93	A	93	ASP	-1	-0.860	-0.912	38.064	-0.066	-0.066	0.000	0.000	0.000
94	A	94	LEU	0	0.017	-0.017	36.124	0.003	0.003	0.000	0.000	0.000
95	A	95	GLU	-1	-0.791	-0.861	39.810	-0.044	-0.044	0.000	0.000	0.000
96	A	96	ARG	1	0.715	0.807	41.407	0.047	0.047	0.000	0.000	0.000
97	A	97	MET	0	-0.066	-0.015	41.859	0.001	0.001	0.000	0.000	0.000
98	A	98	GLY	0	-0.019	-0.007	44.129	0.001	0.001	0.000	0.000	0.000
99	A	99	ASP	-1	-0.774	-0.855	45.632	-0.035	-0.035	0.000	0.000	0.000
100	A	100	GLU	-1	-0.821	-0.913	47.678	-0.037	-0.037	0.000	0.000	0.000
101	A	101	ALA	0	-0.032	-0.023	48.666	0.002	0.002	0.000	0.000	0.000
102	A	102	GLU	-1	-0.907	-0.944	49.641	-0.028	-0.028	0.000	0.000	0.000
103	A	103	ASN	0	0.002	-0.020	51.400	0.003	0.003	0.000	0.000	0.000
104	A	104	ILE	0	-0.069	-0.030	52.020	0.002	0.002	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	-0.016	54.006	0.002	0.002	0.000	0.000	0.000
106	A	106	GLU	-1	-0.866	-0.938	55.788	-0.022	-0.022	0.000	0.000	0.000
107	A	107	ARG	1	0.838	0.921	57.693	0.028	0.028	0.000	0.000	0.000
108	A	108	ALA	0	-0.013	0.000	58.695	0.001	0.001	0.000	0.000	0.000
109	A	109	ILE	0	0.006	0.013	58.831	0.001	0.001	0.000	0.000	0.000
110	A	110	LEU	0	-0.024	-0.011	61.897	0.001	0.001	0.000	0.000	0.000
111	A	111	LEU	0	-0.097	-0.063	61.925	0.001	0.001	0.000	0.000	0.000
112	A	112	ALA	0	0.000	0.012	64.174	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-1.022	-0.985	66.063	-0.018	-0.018	0.000	0.000	0.000
114	A	114	GLU	-1	-0.868	-0.944	69.143	-0.018	-0.018	0.000	0.000	0.000
115	A	115	PRO	0	-0.010	0.016	69.412	-0.001	-0.001	0.000	0.000	0.000
116	A	116	PRO	0	0.047	0.026	67.339	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.046	-0.002	67.958	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.804	0.879	64.374	0.027	0.027	0.000	0.000	0.000
119	A	119	PRO	0	-0.002	-0.012	66.481	0.000	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.007	0.019	61.661	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.038	0.025	61.502	-0.001	-0.001	0.000	0.000	0.000
122	A	122	ASN	0	0.004	-0.006	60.047	-0.002	-0.002	0.000	0.000	0.000
123	A	123	ILE	0	0.043	0.027	57.306	-0.001	-0.001	0.000	0.000	0.000
124	A	124	ASN	0	-0.037	-0.030	56.373	-0.002	-0.002	0.000	0.000	0.000
125	A	125	PHE	0	-0.028	-0.025	55.570	-0.001	-0.001	0.000	0.000	0.000
126	A	126	MET	0	-0.015	0.004	53.718	-0.001	-0.001	0.000	0.000	0.000
127	A	127	SER	0	0.079	0.031	51.727	-0.001	-0.001	0.000	0.000	0.000
128	A	128	GLU	-1	-0.905	-0.938	50.531	-0.045	-0.045	0.000	0.000	0.000
129	A	129	ILE	0	-0.039	-0.013	49.253	-0.002	-0.002	0.000	0.000	0.000
130	A	130	VAL	0	0.066	0.024	47.641	-0.003	-0.003	0.000	0.000	0.000
131	A	131	LYS	1	0.787	0.892	46.208	0.042	0.042	0.000	0.000	0.000
132	A	132	GLU	-1	-0.934	-0.968	44.823	-0.063	-0.063	0.000	0.000	0.000
133	A	133	MET	0	-0.115	-0.045	43.380	-0.003	-0.003	0.000	0.000	0.000
134	A	134	VAL	0	0.030	0.026	41.293	-0.004	-0.004	0.000	0.000	0.000
135	A	135	ASN	0	-0.015	0.002	39.921	-0.006	-0.006	0.000	0.000	0.000
136	A	136	ASP	-1	-0.810	-0.905	38.535	-0.077	-0.077	0.000	0.000	0.000
137	A	137	SER	0	-0.023	-0.013	37.677	-0.007	-0.007	0.000	0.000	0.000
138	A	138	VAL	0	0.057	0.025	34.539	-0.007	-0.007	0.000	0.000	0.000
139	A	139	ILE	0	-0.073	-0.035	33.923	-0.008	-0.008	0.000	0.000	0.000
140	A	140	SER	0	-0.075	-0.051	33.011	-0.009	-0.009	0.000	0.000	0.000
141	A	141	PHE	0	0.048	0.017	29.054	-0.009	-0.009	0.000	0.000	0.000
142	A	142	ILE	0	-0.051	-0.014	28.703	-0.012	-0.012	0.000	0.000	0.000
143	A	143	GLN	0	-0.071	-0.037	27.911	-0.015	-0.015	0.000	0.000	0.000
144	A	144	GLN	0	-0.021	-0.002	24.950	0.000	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.882	-0.924	30.192	-0.108	-0.108	0.000	0.000	0.000
146	A	146	THR	0	0.054	0.000	32.746	0.007	0.007	0.000	0.000	0.000
147	A	147	LEU	0	0.001	-0.007	35.078	0.007	0.007	0.000	0.000	0.000
148	A	148	LEU	0	-0.087	-0.047	36.518	0.006	0.006	0.000	0.000	0.000
149	A	149	ALA	0	0.087	0.047	36.188	0.004	0.004	0.000	0.000	0.000
150	A	150	LYS	1	0.860	0.926	36.816	0.099	0.099	0.000	0.000	0.000
151	A	151	LYS	1	0.895	0.964	40.069	0.085	0.085	0.000	0.000	0.000
152	A	152	VAL	0	-0.038	-0.019	40.573	0.004	0.004	0.000	0.000	0.000
153	A	153	ILE	0	0.037	0.007	40.250	0.003	0.003	0.000	0.000	0.000
154	A	154	GLU	-1	-0.961	-0.973	43.840	-0.061	-0.061	0.000	0.000	0.000
155	A	155	LYS	1	0.827	0.912	44.319	0.066	0.066	0.000	0.000	0.000
156	A	156	ASP	-1	-0.791	-0.907	46.320	-0.050	-0.050	0.000	0.000	0.000
157	A	157	ASP	-1	-0.856	-0.913	48.346	-0.049	-0.049	0.000	0.000	0.000
158	A	158	THR	0	-0.097	-0.045	51.011	0.003	0.003	0.000	0.000	0.000
159	A	159	VAL	0	-0.004	-0.003	49.967	0.003	0.003	0.000	0.000	0.000
160	A	160	ASP	-1	-0.794	-0.888	52.247	-0.039	-0.039	0.000	0.000	0.000
161	A	161	GLU	-1	-0.974	-1.003	53.990	-0.038	-0.038	0.000	0.000	0.000
162	A	162	LEU	0	-0.127	-0.064	55.432	0.002	0.002	0.000	0.000	0.000
163	A	163	TYR	0	-0.019	-0.049	55.758	0.002	0.002	0.000	0.000	0.000
164	A	164	HIS	0	-0.055	-0.037	56.564	0.004	0.004	0.000	0.000	0.000
165	A	165	GLN	0	-0.087	-0.045	60.139	0.003	0.003	0.000	0.000	0.000
166	A	166	LEU	0	-0.011	0.004	59.852	0.002	0.002	0.000	0.000	0.000
167	A	167	GLU	-1	-0.687	-0.789	61.220	-0.027	-0.027	0.000	0.000	0.000
168	A	168	ARG	1	0.899	0.953	63.833	0.030	0.030	0.000	0.000	0.000
169	A	169	GLU	-1	-0.799	-0.882	64.908	-0.026	-0.026	0.000	0.000	0.000
170	A	170	LEU	0	-0.001	0.001	64.013	0.001	0.001	0.000	0.000	0.000
171	A	171	MET	0	-0.042	-0.006	67.905	0.001	0.001	0.000	0.000	0.000
172	A	172	THR	0	-0.023	-0.025	69.846	0.001	0.001	0.000	0.000	0.000
173	A	173	TYR	0	0.041	0.022	69.394	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.022	-0.019	70.241	0.001	0.001	0.000	0.000	0.000
175	A	175	LEU	0	-0.064	-0.044	73.066	0.001	0.001	0.000	0.000	0.000
176	A	176	GLU	-1	-0.999	-0.978	75.321	-0.019	-0.019	0.000	0.000	0.000
177	A	177	ASP	-1	-0.823	-0.908	76.572	-0.016	-0.016	0.000	0.000	0.000
178	A	178	PRO	0	0.011	0.005	75.458	0.000	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.871	0.937	74.920	0.016	0.016	0.000	0.000	0.000
180	A	180	ASN	0	0.013	-0.011	72.185	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.045	-0.015	70.816	-0.001	-0.001	0.000	0.000	0.000
182	A	182	LYS	1	0.845	0.910	68.575	0.018	0.018	0.000	0.000	0.000
183	A	183	ARG	1	0.920	0.953	67.409	0.019	0.019	0.000	0.000	0.000
184	A	184	ALA	0	0.010	0.000	66.203	-0.001	-0.001	0.000	0.000	0.000
185	A	185	MET	0	0.005	0.006	64.312	-0.001	-0.001	0.000	0.000	0.000
186	A	186	HIS	0	0.060	0.033	62.797	-0.002	-0.002	0.000	0.000	0.000
187	A	187	LEU	0	0.015	0.004	61.404	-0.001	-0.001	0.000	0.000	0.000
188	A	188	SER	0	-0.093	-0.070	61.015	-0.001	-0.001	0.000	0.000	0.000
189	A	189	PHE	0	-0.042	-0.035	57.612	-0.001	-0.001	0.000	0.000	0.000
190	A	190	VAL	0	0.030	0.034	56.898	-0.001	-0.001	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	-0.016	55.865	-0.002	-0.002	0.000	0.000	0.000
192	A	192	ARG	1	0.852	0.927	55.491	0.029	0.029	0.000	0.000	0.000
193	A	193	HIS	0	0.030	0.004	52.460	0.000	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.028	-0.038	51.049	-0.001	-0.001	0.000	0.000	0.000
195	A	195	GLU	-1	-0.836	-0.919	50.556	-0.043	-0.043	0.000	0.000	0.000
196	A	196	ARG	1	0.893	0.954	49.099	0.039	0.039	0.000	0.000	0.000
197	A	197	ILE	0	-0.040	-0.021	46.064	-0.003	-0.003	0.000	0.000	0.000
198	A	198	ALA	0	-0.060	-0.034	45.572	-0.003	-0.003	0.000	0.000	0.000
199	A	199	ASP	-1	-0.842	-0.918	45.415	-0.055	-0.055	0.000	0.000	0.000
200	A	200	HIS	0	-0.046	-0.037	42.155	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.024	-0.030	41.318	-0.004	-0.004	0.000	0.000	0.000
202	A	202	GLU	-1	-0.902	-0.957	40.572	-0.069	-0.069	0.000	0.000	0.000
203	A	203	ASN	0	0.064	0.036	39.403	-0.006	-0.006	0.000	0.000	0.000
204	A	204	VAL	0	-0.051	-0.010	35.468	-0.007	-0.007	0.000	0.000	0.000
205	A	205	ALA	0	0.001	0.000	35.768	-0.008	-0.008	0.000	0.000	0.000
206	A	206	GLU	-1	-0.869	-0.928	36.501	-0.084	-0.084	0.000	0.000	0.000
207	A	207	ALA	0	-0.063	-0.040	33.124	-0.007	-0.007	0.000	0.000	0.000
208	A	208	ALA	0	-0.034	-0.023	32.120	-0.010	-0.010	0.000	0.000	0.000
209	A	209	ILE	0	-0.009	-0.008	31.892	-0.010	-0.010	0.000	0.000	0.000
210	A	210	TYR	0	-0.049	-0.003	28.508	-0.010	-0.010	0.000	0.000	0.000
211	A	211	LEU	0	-0.013	-0.018	26.898	-0.010	-0.010	0.000	0.000	0.000
212	A	212	SER	0	-0.049	-0.023	27.544	-0.011	-0.011	0.000	0.000	0.000
213	A	213	GLU	-1	-0.942	-0.982	28.637	-0.112	-0.112	0.000	0.000	0.000
214	A	214	GLY	0	-0.056	-0.015	26.760	-0.002	-0.002	0.000	0.000	0.000
215	A	215	GLU	-1	-0.968	-0.956	22.209	-0.261	-0.261	0.000	0.000	0.000

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