FMO DATABASE

FMODB ID: R9KZ8

Calculation Name: 5H2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CUK7

Base Structure: X-ray

Registration Date: 2023-06-26

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3331799.883639
FMO2-HF: Nuclear repulsion	3223263.183404
FMO2-HF: Total energy	-108536.700235
FMO2-MP2: Total energy	-108850.250409

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-0.339	0.586	0	-0.412	-0.512	0.002

Interaction energy analysis for fragmet #1(A:4:GLY)

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].	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	6	ALA	0	0.067	0.024	3.795	-0.840	0.085	-0.412	-0.512	0.002
4	A	7	MET	0	-0.032	-0.019	6.388	0.512	0.512	0.000	0.000	0.000
5	A	8	GLY	0	-0.040	0.004	5.704	0.502	0.502	0.000	0.000	0.000
6	A	9	SER	0	0.002	-0.013	6.497	-0.317	-0.317	0.000	0.000	0.000
7	A	10	THR	0	0.013	0.007	7.548	-0.128	-0.128	0.000	0.000	0.000
8	A	11	VAL	0	-0.011	0.003	7.371	0.201	0.201	0.000	0.000	0.000
9	A	12	SER	0	0.027	0.009	9.787	-0.004	-0.004	0.000	0.000	0.000
10	A	13	VAL	0	0.032	0.025	13.502	0.045	0.045	0.000	0.000	0.000
11	A	14	SER	0	0.007	0.012	15.920	0.023	0.023	0.000	0.000	0.000
12	A	15	LYS	1	1.040	1.015	18.377	0.126	0.126	0.000	0.000	0.000
13	A	16	PRO	0	-0.021	-0.020	21.369	0.012	0.012	0.000	0.000	0.000
14	A	17	LEU	0	0.032	0.010	15.833	0.014	0.014	0.000	0.000	0.000
15	A	18	LEU	0	0.029	0.022	18.095	0.017	0.017	0.000	0.000	0.000
16	A	19	LYS	1	0.933	0.977	20.392	0.063	0.063	0.000	0.000	0.000
17	A	20	LEU	0	-0.046	-0.021	21.329	0.009	0.009	0.000	0.000	0.000
18	A	21	LYS	1	0.890	0.934	14.826	0.060	0.060	0.000	0.000	0.000
19	A	22	LEU	0	0.030	0.024	21.601	0.008	0.008	0.000	0.000	0.000
20	A	23	LEU	0	-0.030	-0.028	24.038	0.007	0.007	0.000	0.000	0.000
21	A	24	ASP	-1	-0.960	-0.964	24.160	0.042	0.042	0.000	0.000	0.000
22	A	25	CYS	0	-0.003	0.014	23.769	0.003	0.003	0.000	0.000	0.000
23	A	26	LEU	0	-0.011	-0.021	25.804	0.003	0.003	0.000	0.000	0.000
24	A	27	ARG	1	0.945	0.982	28.989	-0.001	-0.001	0.000	0.000	0.000
25	A	28	GLN	0	-0.014	0.003	28.276	-0.003	-0.003	0.000	0.000	0.000
26	A	29	SER	0	-0.041	-0.007	26.590	0.008	0.008	0.000	0.000	0.000
27	A	30	ASN	0	0.026	0.006	28.694	-0.006	-0.006	0.000	0.000	0.000
28	A	31	PHE	0	0.116	0.036	28.178	0.000	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.003	0.002	26.998	-0.007	-0.007	0.000	0.000	0.000
30	A	33	GLN	0	0.017	0.004	24.228	-0.005	-0.005	0.000	0.000	0.000
31	A	34	LEU	0	0.054	0.026	23.264	-0.002	-0.002	0.000	0.000	0.000
32	A	35	CYS	0	-0.050	-0.020	23.296	-0.012	-0.012	0.000	0.000	0.000
33	A	36	HIS	0	0.021	0.011	17.915	-0.024	-0.024	0.000	0.000	0.000
34	A	37	LEU	0	0.023	0.014	18.840	-0.005	-0.005	0.000	0.000	0.000
35	A	38	ILE	0	-0.030	-0.009	18.550	-0.019	-0.019	0.000	0.000	0.000
36	A	39	ALA	0	0.002	-0.004	18.155	-0.026	-0.026	0.000	0.000	0.000
37	A	40	ASN	0	-0.077	-0.045	14.512	-0.018	-0.018	0.000	0.000	0.000
38	A	41	GLU	-1	-0.857	-0.926	13.738	-0.070	-0.070	0.000	0.000	0.000
39	A	42	PHE	0	-0.089	-0.035	15.776	-0.022	-0.022	0.000	0.000	0.000
40	A	43	GLN	0	-0.010	-0.002	13.770	-0.027	-0.027	0.000	0.000	0.000
41	A	44	PRO	0	0.041	-0.003	13.827	-0.022	-0.022	0.000	0.000	0.000
42	A	45	PHE	0	-0.004	0.005	16.026	0.022	0.022	0.000	0.000	0.000
43	A	46	ASP	-1	-0.915	-0.948	19.411	-0.249	-0.249	0.000	0.000	0.000
44	A	47	GLU	-1	-0.814	-0.914	16.885	-0.265	-0.265	0.000	0.000	0.000
45	A	48	PRO	0	-0.002	-0.006	19.955	0.027	0.027	0.000	0.000	0.000
46	A	49	THR	0	-0.015	-0.007	19.999	0.035	0.035	0.000	0.000	0.000
47	A	50	VAL	0	0.023	0.024	17.712	0.029	0.029	0.000	0.000	0.000
48	A	51	ARG	1	0.920	0.958	20.956	0.189	0.189	0.000	0.000	0.000
49	A	52	SER	0	-0.078	-0.044	24.222	0.018	0.018	0.000	0.000	0.000
50	A	53	VAL	0	-0.041	-0.025	23.019	0.014	0.014	0.000	0.000	0.000
51	A	54	PHE	0	0.023	0.004	23.567	0.012	0.012	0.000	0.000	0.000
52	A	55	GLU	-1	-0.913	-0.962	25.379	-0.089	-0.089	0.000	0.000	0.000
53	A	56	LEU	0	-0.013	-0.004	28.405	0.007	0.007	0.000	0.000	0.000
54	A	57	ILE	0	-0.020	-0.005	25.080	0.009	0.009	0.000	0.000	0.000
55	A	58	LEU	0	0.013	0.010	29.327	0.007	0.007	0.000	0.000	0.000
56	A	59	HIS	0	0.031	0.012	32.880	0.005	0.005	0.000	0.000	0.000
57	A	60	TYR	0	0.019	-0.007	27.932	0.006	0.006	0.000	0.000	0.000
58	A	61	ALA	0	0.034	0.016	31.839	0.006	0.006	0.000	0.000	0.000
59	A	62	VAL	0	-0.006	0.007	33.082	0.006	0.006	0.000	0.000	0.000
60	A	63	GLN	0	-0.038	-0.006	33.630	0.001	0.001	0.000	0.000	0.000
61	A	64	VAL	0	-0.086	-0.043	31.061	0.004	0.004	0.000	0.000	0.000
62	A	65	SER	0	-0.018	0.000	31.922	0.002	0.002	0.000	0.000	0.000
63	A	66	PRO	0	0.053	0.023	34.017	-0.002	-0.002	0.000	0.000	0.000
64	A	67	ALA	0	0.056	0.019	36.429	-0.002	-0.002	0.000	0.000	0.000
65	A	68	SER	0	-0.049	-0.028	36.582	-0.002	-0.002	0.000	0.000	0.000
66	A	69	LEU	0	0.059	0.041	30.142	-0.001	-0.001	0.000	0.000	0.000
67	A	70	ILE	0	-0.001	0.002	33.847	-0.004	-0.004	0.000	0.000	0.000
68	A	71	LYS	1	0.949	0.970	35.722	0.001	0.001	0.000	0.000	0.000
69	A	72	ASP	-1	-0.887	-0.927	33.074	-0.004	-0.004	0.000	0.000	0.000
70	A	73	ILE	0	-0.032	-0.017	30.433	-0.003	-0.003	0.000	0.000	0.000
71	A	74	VAL	0	-0.008	-0.001	32.912	-0.004	-0.004	0.000	0.000	0.000
72	A	75	GLN	0	-0.034	-0.007	36.134	-0.004	-0.004	0.000	0.000	0.000
73	A	76	ASN	0	-0.014	-0.018	31.832	-0.001	-0.001	0.000	0.000	0.000
74	A	77	TRP	0	-0.025	-0.031	26.025	-0.005	-0.005	0.000	0.000	0.000
75	A	78	THR	0	0.002	0.003	32.189	-0.004	-0.004	0.000	0.000	0.000
76	A	79	THR	0	0.039	0.035	35.283	-0.001	-0.001	0.000	0.000	0.000
77	A	80	LYS	1	0.971	0.964	36.523	0.038	0.038	0.000	0.000	0.000
78	A	81	GLY	0	-0.021	0.017	37.250	-0.003	-0.003	0.000	0.000	0.000
79	A	82	SER	0	0.013	0.003	32.000	-0.001	-0.001	0.000	0.000	0.000
80	A	83	SER	0	-0.037	-0.032	32.258	-0.007	-0.007	0.000	0.000	0.000
81	A	84	ASN	0	-0.017	-0.003	32.376	-0.007	-0.007	0.000	0.000	0.000
82	A	85	SER	0	-0.060	-0.028	28.560	-0.004	-0.004	0.000	0.000	0.000
83	A	86	GLN	0	-0.011	-0.009	21.457	-0.017	-0.017	0.000	0.000	0.000
84	A	87	LEU	0	-0.051	-0.022	23.505	-0.002	-0.002	0.000	0.000	0.000
85	A	88	PHE	0	0.029	0.023	27.130	0.009	0.009	0.000	0.000	0.000
86	A	89	ILE	0	-0.042	-0.028	29.068	-0.006	-0.006	0.000	0.000	0.000
87	A	90	ASP	-1	-0.842	-0.919	31.807	-0.053	-0.053	0.000	0.000	0.000
88	A	91	VAL	0	-0.012	-0.012	34.970	0.000	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.028	-0.031	37.410	0.006	0.006	0.000	0.000	0.000
90	A	93	LYS	1	0.915	0.981	31.748	0.080	0.080	0.000	0.000	0.000
91	A	94	GLN	0	-0.026	-0.028	36.158	0.002	0.002	0.000	0.000	0.000
92	A	95	ASP	-1	-0.867	-0.944	34.225	-0.053	-0.053	0.000	0.000	0.000
93	A	96	GLN	0	-0.071	-0.047	33.139	-0.006	-0.006	0.000	0.000	0.000
94	A	97	ASP	-1	-0.923	-0.943	35.410	-0.044	-0.044	0.000	0.000	0.000
95	A	98	GLY	0	0.090	0.049	38.303	0.003	0.003	0.000	0.000	0.000
96	A	99	ASN	0	-0.008	-0.007	39.053	0.004	0.004	0.000	0.000	0.000
97	A	100	THR	0	0.046	0.003	38.124	-0.002	-0.002	0.000	0.000	0.000
98	A	101	PRO	0	0.000	-0.019	36.034	0.003	0.003	0.000	0.000	0.000
99	A	102	LEU	0	0.041	0.019	38.573	0.004	0.004	0.000	0.000	0.000
100	A	103	HIS	0	0.049	0.050	41.657	0.002	0.002	0.000	0.000	0.000
101	A	104	LEU	0	-0.003	0.007	36.844	0.003	0.003	0.000	0.000	0.000
102	A	105	ALA	0	-0.008	-0.011	41.054	0.003	0.003	0.000	0.000	0.000
103	A	106	ALA	0	0.022	0.003	42.358	0.003	0.003	0.000	0.000	0.000
104	A	107	PHE	0	-0.025	-0.006	42.573	0.002	0.002	0.000	0.000	0.000
105	A	108	GLN	0	-0.066	-0.043	38.875	0.000	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.046	-0.025	44.001	0.002	0.002	0.000	0.000	0.000
107	A	110	ARG	1	0.841	0.902	37.499	0.010	0.010	0.000	0.000	0.000
108	A	111	GLY	0	0.046	0.014	44.606	-0.001	-0.001	0.000	0.000	0.000
109	A	112	ASP	-1	-0.877	-0.948	43.640	-0.006	-0.006	0.000	0.000	0.000
110	A	113	VAL	0	-0.011	-0.019	39.943	-0.001	-0.001	0.000	0.000	0.000
111	A	114	VAL	0	0.030	0.013	42.673	-0.002	-0.002	0.000	0.000	0.000
112	A	115	THR	0	-0.019	-0.002	45.223	-0.001	-0.001	0.000	0.000	0.000
113	A	116	VAL	0	-0.064	-0.036	40.480	0.000	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.000	-0.002	39.035	-0.001	-0.001	0.000	0.000	0.000
115	A	118	MET	0	-0.034	-0.015	42.921	-0.002	-0.002	0.000	0.000	0.000
116	A	119	ASN	0	-0.030	-0.013	45.868	-0.001	-0.001	0.000	0.000	0.000
117	A	120	HIS	0	-0.065	-0.013	38.557	0.001	0.001	0.000	0.000	0.000
118	A	121	PRO	0	0.019	0.002	42.804	-0.001	-0.001	0.000	0.000	0.000
119	A	122	ASP	-1	-0.858	-0.931	41.184	-0.038	-0.038	0.000	0.000	0.000
120	A	123	ILE	0	-0.062	-0.008	41.983	-0.002	-0.002	0.000	0.000	0.000
121	A	124	ASN	0	0.086	0.019	43.562	0.003	0.003	0.000	0.000	0.000
122	A	125	ASP	-1	-0.816	-0.909	44.930	-0.026	-0.026	0.000	0.000	0.000
123	A	126	CYS	0	-0.020	-0.017	47.259	0.002	0.002	0.000	0.000	0.000
124	A	127	ILE	0	-0.019	0.009	41.966	0.000	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.002	-0.006	45.791	0.002	0.002	0.000	0.000	0.000
126	A	129	ASN	0	-0.042	-0.018	42.786	-0.002	-0.002	0.000	0.000	0.000
127	A	130	ASP	-1	-0.843	-0.940	40.479	-0.049	-0.049	0.000	0.000	0.000
128	A	131	ALA	0	-0.132	-0.057	43.897	0.001	0.001	0.000	0.000	0.000
129	A	132	HIS	0	-0.037	-0.027	46.799	0.002	0.002	0.000	0.000	0.000
130	A	133	LEU	0	0.004	0.015	47.575	0.002	0.002	0.000	0.000	0.000
131	A	134	GLN	0	0.070	0.046	47.197	-0.001	-0.001	0.000	0.000	0.000
132	A	135	PRO	0	-0.015	-0.013	44.795	0.002	0.002	0.000	0.000	0.000
133	A	136	ILE	0	-0.007	-0.017	46.938	0.002	0.002	0.000	0.000	0.000
134	A	137	GLU	-1	-0.867	-0.929	50.206	-0.023	-0.023	0.000	0.000	0.000
135	A	138	MET	0	-0.052	-0.002	43.809	0.000	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.098	-0.024	48.324	0.002	0.002	0.000	0.000	0.000
137	A	140	LYS	1	0.957	0.983	47.330	0.016	0.016	0.000	0.000	0.000
138	A	141	ASN	0	0.008	0.007	51.273	0.001	0.001	0.000	0.000	0.000
139	A	142	LEU	0	0.052	0.022	52.859	-0.001	-0.001	0.000	0.000	0.000
140	A	143	ASN	0	0.030	0.012	54.814	-0.001	-0.001	0.000	0.000	0.000
141	A	144	ILE	0	-0.021	0.007	48.282	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.071	0.025	52.058	-0.001	-0.001	0.000	0.000	0.000
143	A	146	GLN	0	0.009	-0.013	53.465	0.000	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.022	0.006	49.413	0.000	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.013	-0.004	47.740	0.000	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.004	0.005	52.232	0.000	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.010	-0.007	55.567	0.000	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.010	0.004	51.835	0.000	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.862	0.923	50.692	0.024	0.024	0.000	0.000	0.000
150	A	153	ALA	0	-0.005	-0.003	54.023	-0.001	-0.001	0.000	0.000	0.000
151	A	154	ASN	0	-0.011	-0.019	55.644	0.000	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.006	-0.007	50.508	0.000	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.006	-0.007	54.565	-0.001	-0.001	0.000	0.000	0.000
154	A	157	ALA	0	-0.026	-0.012	56.869	0.000	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.957	-0.976	54.872	-0.017	-0.017	0.000	0.000	0.000
156	A	159	ILE	0	0.024	0.019	52.994	0.000	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.031	0.011	56.247	-0.001	-0.001	0.000	0.000	0.000
158	A	161	GLN	0	-0.055	-0.020	59.625	0.000	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.851	-0.908	54.139	-0.024	-0.024	0.000	0.000	0.000
160	A	163	PHE	0	0.020	-0.005	57.523	0.000	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.801	0.878	59.176	0.018	0.018	0.000	0.000	0.000
162	A	165	GLN	0	-0.031	-0.020	60.505	0.000	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.082	0.047	58.275	0.000	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.020	-0.019	60.327	0.000	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.091	-0.044	63.235	0.000	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.009	0.002	60.750	0.001	0.001	0.000	0.000	0.000
167	A	170	ARG	1	0.740	0.837	63.276	0.022	0.022	0.000	0.000	0.000
168	A	171	ASP	-1	-0.842	-0.916	57.482	-0.026	-0.026	0.000	0.000	0.000
169	A	172	ILE	0	0.003	-0.015	56.278	-0.001	-0.001	0.000	0.000	0.000
170	A	173	ASP	-1	-0.891	-0.936	53.312	-0.033	-0.033	0.000	0.000	0.000
171	A	174	HIS	0	-0.102	-0.067	53.196	-0.001	-0.001	0.000	0.000	0.000
172	A	175	LEU	0	0.002	-0.009	54.169	-0.001	-0.001	0.000	0.000	0.000
173	A	176	ASN	0	-0.012	-0.005	51.718	-0.001	-0.001	0.000	0.000	0.000
174	A	177	SER	0	-0.023	0.000	49.761	-0.002	-0.002	0.000	0.000	0.000
175	A	178	ILE	0	0.021	0.034	49.883	-0.001	-0.001	0.000	0.000	0.000
176	A	179	LEU	0	-0.012	-0.016	51.251	0.000	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.091	-0.040	46.753	-0.002	-0.002	0.000	0.000	0.000
178	A	181	ASN	0	0.020	0.020	46.326	-0.004	-0.004	0.000	0.000	0.000
179	A	182	PRO	0	0.044	-0.003	44.328	0.002	0.002	0.000	0.000	0.000
180	A	183	ARG	1	0.874	0.940	47.379	0.027	0.027	0.000	0.000	0.000
181	A	184	ASN	0	-0.006	-0.003	48.971	0.003	0.003	0.000	0.000	0.000
182	A	185	GLN	0	-0.044	-0.019	50.913	0.000	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.927	-0.960	50.587	-0.033	-0.033	0.000	0.000	0.000
184	A	187	LEU	0	-0.069	-0.034	52.013	0.002	0.002	0.000	0.000	0.000
185	A	188	LEU	0	-0.063	-0.013	55.103	0.002	0.002	0.000	0.000	0.000
186	A	189	ASP	-1	-0.811	-0.905	57.466	-0.024	-0.024	0.000	0.000	0.000
187	A	190	ILE	0	-0.064	-0.028	59.503	0.001	0.001	0.000	0.000	0.000
188	A	191	ASN	0	-0.020	-0.004	61.617	0.001	0.001	0.000	0.000	0.000
189	A	192	GLY	0	0.035	0.022	64.135	0.001	0.001	0.000	0.000	0.000
190	A	193	MET	0	-0.103	-0.051	65.843	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.846	-0.920	69.551	-0.015	-0.015	0.000	0.000	0.000
192	A	195	PRO	0	-0.013	-0.017	70.240	0.000	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.907	-0.945	73.490	-0.012	-0.012	0.000	0.000	0.000
194	A	197	THR	0	-0.060	-0.033	73.102	0.000	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.053	-0.043	74.549	0.000	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.809	-0.893	72.204	-0.017	-0.017	0.000	0.000	0.000
197	A	200	THR	0	0.049	0.014	67.480	0.000	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.075	0.023	63.884	0.000	0.000	0.000	0.000	0.000
199	A	202	LEU	0	0.036	0.030	66.333	0.000	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.014	0.018	68.049	0.000	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.782	-0.860	69.098	-0.018	-0.018	0.000	0.000	0.000
202	A	205	PHE	0	0.014	-0.026	66.444	0.000	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.023	0.013	69.964	0.000	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.772	0.870	72.012	0.017	0.017	0.000	0.000	0.000
205	A	208	LYS	1	0.854	0.928	69.967	0.019	0.019	0.000	0.000	0.000
206	A	209	ARG	1	0.766	0.876	72.974	0.018	0.018	0.000	0.000	0.000
207	A	210	ASP	-1	-0.752	-0.834	67.285	-0.022	-0.022	0.000	0.000	0.000
208	A	211	ILE	0	0.010	-0.002	66.488	-0.001	-0.001	0.000	0.000	0.000
209	A	212	LEU	0	-0.025	-0.005	61.190	-0.001	-0.001	0.000	0.000	0.000
210	A	213	LEU	0	0.040	0.018	62.289	-0.001	-0.001	0.000	0.000	0.000
211	A	214	CYS	0	-0.050	-0.014	63.743	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.870	0.908	61.408	0.028	0.028	0.000	0.000	0.000
213	A	216	TRP	0	0.050	0.027	55.569	0.000	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.020	0.001	59.627	-0.001	-0.001	0.000	0.000	0.000
215	A	218	LEU	0	-0.070	-0.042	61.188	0.000	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.947	-0.956	57.209	-0.034	-0.034	0.000	0.000	0.000
217	A	220	HIS	1	0.812	0.895	53.735	0.032	0.032	0.000	0.000	0.000
218	A	221	GLY	0	0.071	0.039	57.602	0.001	0.001	0.000	0.000	0.000
219	A	222	GLY	0	-0.044	-0.014	59.529	0.001	0.001	0.000	0.000	0.000
220	A	223	ASP	-1	-0.804	-0.902	63.081	-0.025	-0.025	0.000	0.000	0.000
221	A	224	PRO	0	-0.067	-0.046	65.394	0.001	0.001	0.000	0.000	0.000
222	A	225	PHE	0	-0.033	-0.035	67.862	0.001	0.001	0.000	0.000	0.000
223	A	226	LYS	1	0.899	0.965	67.134	0.021	0.021	0.000	0.000	0.000
224	A	227	ARG	1	0.868	0.907	70.242	0.019	0.019	0.000	0.000	0.000
225	A	228	ASP	-1	-0.735	-0.874	73.052	-0.016	-0.016	0.000	0.000	0.000
226	A	229	SER	0	0.011	-0.004	74.928	0.000	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.755	0.893	77.000	0.016	0.016	0.000	0.000	0.000
228	A	231	GLY	0	0.024	0.022	78.037	0.000	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.822	0.938	77.979	0.015	0.015	0.000	0.000	0.000
230	A	233	LEU	0	0.046	0.027	72.961	0.000	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.034	0.012	70.381	0.001	0.001	0.000	0.000	0.000
232	A	235	ILE	0	0.020	0.006	73.369	0.000	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.866	-0.929	74.953	-0.018	-0.018	0.000	0.000	0.000
234	A	237	LEU	0	-0.122	-0.053	74.596	0.001	0.001	0.000	0.000	0.000
235	A	238	LEU	0	-0.056	-0.008	74.170	0.000	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.966	0.976	78.714	0.015	0.015	0.000	0.000	0.000
237	A	240	LYS	1	0.984	0.997	81.481	0.017	0.017	0.000	0.000	0.000
238	A	241	VAL	0	0.056	0.033	81.971	0.001	0.001	0.000	0.000	0.000
239	A	242	SER	0	-0.096	-0.053	83.552	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.058	-0.001	83.415	0.000	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.963	0.981	83.625	0.015	0.015	0.000	0.000	0.000
242	A	245	GLU	-1	-0.867	-0.925	84.751	-0.016	-0.016	0.000	0.000	0.000
243	A	246	GLN	0	-0.046	-0.010	78.998	0.000	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.016	-0.006	77.597	-0.001	-0.001	0.000	0.000	0.000
245	A	248	ASP	-1	-0.904	-0.934	79.402	-0.018	-0.018	0.000	0.000	0.000
246	A	249	LYS	1	0.989	0.969	78.231	0.019	0.019	0.000	0.000	0.000
247	A	250	LYS	1	0.940	0.975	78.688	0.016	0.016	0.000	0.000	0.000
248	A	251	ASN	0	-0.007	-0.004	79.700	0.000	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.010	0.005	74.764	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	0.043	0.023	73.205	-0.001	-0.001	0.000	0.000	0.000
251	A	254	ASP	-1	-0.730	-0.867	73.537	-0.019	-0.019	0.000	0.000	0.000
252	A	255	LEU	0	-0.073	-0.024	74.333	0.000	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.831	-0.905	67.545	-0.026	-0.026	0.000	0.000	0.000
254	A	257	LEU	0	0.048	0.011	69.677	-0.001	-0.001	0.000	0.000	0.000
255	A	258	LYS	1	0.905	0.965	71.016	0.021	0.021	0.000	0.000	0.000
256	A	259	LYS	1	0.910	0.955	69.916	0.024	0.024	0.000	0.000	0.000
257	A	260	MET	0	-0.036	-0.003	66.018	-0.001	-0.001	0.000	0.000	0.000
258	A	261	LEU	0	0.035	0.020	67.150	-0.001	-0.001	0.000	0.000	0.000
259	A	262	GLU	-1	-0.922	-0.968	69.243	-0.023	-0.023	0.000	0.000	0.000
260	A	263	LYS	1	0.815	0.907	61.727	0.031	0.031	0.000	0.000	0.000
261	A	264	ALA	0	0.036	0.024	64.487	-0.001	-0.001	0.000	0.000	0.000
262	A	265	ALA	0	0.032	0.020	65.397	0.000	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.902	0.949	66.526	0.028	0.028	0.000	0.000	0.000
264	A	267	GLU	-1	-0.848	-0.940	61.411	-0.033	-0.033	0.000	0.000	0.000
265	A	268	GLN	0	0.002	0.000	62.543	-0.001	-0.001	0.000	0.000	0.000
266	A	269	SER	0	-0.044	-0.021	64.298	0.000	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.051	-0.019	60.281	0.000	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.031	0.017	58.984	0.000	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.841	-0.902	61.056	-0.027	-0.027	0.000	0.000	0.000
270	A	273	VAL	0	-0.105	-0.040	62.893	0.001	0.001	0.000	0.000	0.000
271	A	274	THR	0	-0.116	-0.067	57.817	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)