FMO DATABASE

FMODB ID: JQ4L9

Calculation Name: 5HEA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5HEA

Chain ID: A

ChEMBL ID:
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UniProt ID: I1ZPA1

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4167416.603965
FMO2-HF: Nuclear repulsion	4052136.35652
FMO2-HF: Total energy	-115280.247445
FMO2-MP2: Total energy	-115614.849992

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.
-0.352	3.3	2.166	-2.767	-3.048	-0.008

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 : 0.057 / q_NPA : 0.033

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	6	LEU	0	0.035	0.047	3.814	-1.439	0.242	-0.007	-0.967	-0.706	0.005
4	A	7	ILE	0	-0.011	-0.004	5.831	0.666	0.666	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.009	-0.040	8.295	0.046	0.046	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.038	-0.021	11.264	0.123	0.123	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.026	0.001	14.112	0.024	0.024	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.017	-0.001	17.746	0.041	0.041	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.002	0.006	20.344	0.003	0.003	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.006	0.003	23.759	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	TYR	0	0.002	-0.005	26.385	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.003	0.011	30.103	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.051	0.027	26.937	0.009	0.009	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.826	-0.911	29.130	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.843	0.922	30.366	0.061	0.061	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.004	-0.008	27.658	0.009	0.009	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.057	0.041	23.354	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.986	0.989	23.550	0.070	0.070	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.819	0.904	23.024	0.051	0.051	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.020	0.019	21.092	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.050	0.020	18.867	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.864	-0.911	18.128	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.135	-0.079	18.060	0.015	0.015	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.025	0.011	14.860	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.010	0.004	13.381	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.892	0.954	13.595	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.030	-0.002	10.376	0.120	0.120	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.002	-0.032	10.146	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.061	-0.040	2.503	-0.223	0.200	2.072	-1.077	-1.418	-0.010
30	A	33	LYS	1	0.883	0.912	5.420	-0.665	-0.665	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.044	-0.025	3.316	1.434	2.068	0.019	-0.245	-0.407	0.000
32	A	35	PHE	0	0.004	-0.002	5.056	-0.463	-0.471	-0.001	-0.004	0.013	0.000
33	A	36	GLU	-1	-0.740	-0.846	8.412	-0.851	-0.851	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.030	-0.020	11.872	0.038	0.038	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.009	0.009	14.996	0.030	0.030	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.031	0.012	17.904	0.037	0.037	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.024	-0.009	20.862	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.004	0.005	24.039	0.031	0.031	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.756	-0.874	27.147	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.015	0.005	29.839	0.014	0.014	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.036	-0.035	30.017	0.011	0.011	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.042	-0.025	32.768	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.810	-0.861	32.680	-0.104	-0.104	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.051	-0.045	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.012	-0.041	28.600	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.017	0.012	27.928	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.030	0.007	28.159	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.014	0.011	25.505	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.036	-0.020	23.914	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.832	-0.921	23.469	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.996	-0.993	24.718	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.041	-0.067	20.093	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.022	0.012	19.953	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.792	0.895	20.435	0.164	0.164	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.058	-0.022	19.382	0.009	0.009	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.765	-0.862	14.193	-0.425	-0.425	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.010	-0.007	13.256	0.020	0.020	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.788	0.895	9.331	0.516	0.516	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.042	-0.009	13.361	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.019	-0.004	15.998	0.015	0.015	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.018	-0.004	18.673	0.013	0.013	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.037	-0.007	21.929	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.022	-0.012	24.436	0.017	0.017	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.052	-0.033	27.770	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.017	-0.032	30.255	0.007	0.007	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.068	-0.027	32.769	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.022	-0.014	31.707	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.022	0.002	31.952	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.056	0.009	28.078	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.003	-0.013	26.840	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.014	0.007	26.985	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.024	0.019	25.874	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.837	0.900	22.578	0.154	0.154	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.019	-0.020	22.227	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.014	0.027	23.488	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.049	0.014	20.432	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.046	-0.036	18.710	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.114	-0.061	19.157	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	82	TYR	0	0.000	-0.001	16.965	0.022	0.022	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.029	-0.003	14.976	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.039	-0.016	13.716	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.004	0.002	10.194	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.811	0.902	7.629	1.148	1.148	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.055	-0.059	6.354	0.401	0.401	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.015	0.019	10.481	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.025	-0.034	12.227	0.100	0.100	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.013	0.005	14.423	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.004	-0.007	16.210	0.029	0.029	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.806	-0.892	18.979	-0.177	-0.177	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.016	-0.039	22.542	0.016	0.016	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.825	-0.894	23.887	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.780	-0.853	22.611	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.046	-0.035	20.762	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.013	0.001	15.676	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.807	-0.885	17.227	0.119	0.119	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.938	-0.959	14.879	0.228	0.228	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.010	0.009	12.393	0.018	0.018	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.009	0.003	12.423	0.057	0.057	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.024	0.005	8.180	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.820	-0.872	7.442	1.416	1.416	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.034	-0.039	8.565	0.202	0.202	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.015	0.019	10.956	0.015	0.015	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.010	-0.019	3.577	-0.654	0.268	0.083	-0.474	-0.530	-0.003
104	A	107	ARG	1	0.852	0.909	7.164	-1.995	-1.995	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.014	0.023	9.032	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.026	0.002	9.707	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.007	-0.018	6.269	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.934	-0.968	9.533	1.068	1.068	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.066	-0.034	11.790	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.029	0.005	13.094	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.038	-0.024	13.861	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.779	-0.893	13.661	-0.171	-0.171	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.024	-0.016	14.627	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.027	-0.016	11.893	0.029	0.029	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.012	0.006	14.872	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.019	0.007	16.400	0.032	0.032	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.013	0.004	18.326	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.011	-0.011	20.689	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.007	0.013	23.139	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.038	0.007	25.579	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.042	-0.007	27.619	0.011	0.011	0.000	0.000	0.000	0.000
122	A	125	ASN	0	0.002	0.004	29.443	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.705	-0.823	29.897	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.863	-0.899	33.691	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.885	0.940	36.412	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.069	-0.025	32.575	0.007	0.007	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.013	0.003	33.050	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	PHE	0	0.012	0.006	25.379	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.038	-0.006	29.946	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.014	-0.021	25.680	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.010	-0.004	28.787	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.033	-0.002	23.936	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	THR	0	-0.022	-0.033	26.044	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.945	0.952	24.276	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.858	-0.916	25.750	0.133	0.133	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.909	0.955	27.667	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.016	0.036	17.324	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.014	-0.009	22.881	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.005	0.009	17.938	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.820	0.901	20.202	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.020	0.023	18.202	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.002	-0.008	20.823	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.044	-0.007	22.351	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	147	ILE	0	0.045	0.012	22.130	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.004	-0.008	25.599	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.770	-0.847	26.670	0.044	0.044	0.000	0.000	0.000	0.000
147	A	150	TRP	0	-0.028	-0.015	22.037	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.122	-0.061	26.039	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.876	-0.939	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.114	-0.049	27.907	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.886	-0.902	29.844	0.029	0.029	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.057	-0.049	30.661	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.020	0.003	32.041	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.011	0.004	33.683	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.017	-0.012	30.792	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.016	-0.016	26.692	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.032	0.007	27.586	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.049	0.025	28.228	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.014	-0.009	27.052	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.020	-0.004	22.353	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	164	THR	0	0.025	0.029	24.076	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.050	0.015	24.533	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.032	-0.024	26.902	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.033	0.009	22.730	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.005	-0.030	21.375	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.018	0.010	18.848	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.039	-0.031	17.405	0.013	0.013	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.841	0.934	16.318	0.136	0.136	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.020	0.021	8.526	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.031	0.001	13.163	0.069	0.069	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.907	0.951	11.939	0.096	0.096	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.020	0.006	12.853	0.078	0.078	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.925	-0.970	14.690	-0.343	-0.343	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.010	0.000	16.459	0.050	0.050	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.007	-0.014	16.330	0.045	0.045	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.901	-0.927	20.439	-0.207	-0.207	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.002	-0.001	22.855	0.023	0.023	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.053	-0.013	23.074	0.022	0.022	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.873	0.937	22.204	0.276	0.276	0.000	0.000	0.000	0.000
180	A	183	PHE	0	0.021	0.019	22.220	0.019	0.019	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.001	0.010	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.039	-0.003	30.513	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.011	0.002	32.910	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.841	0.946	33.182	0.104	0.104	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.066	0.033	32.278	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.780	0.858	31.627	0.067	0.067	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.756	-0.879	27.631	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.734	-0.854	25.253	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.754	-0.847	26.970	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.012	0.024	29.668	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.038	-0.035	24.276	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.015	0.029	21.323	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.005	-0.030	23.435	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.861	0.914	25.648	0.153	0.153	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.000	0.009	19.535	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.014	-0.035	20.285	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.033	-0.014	22.653	0.008	0.008	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.792	0.904	21.565	0.220	0.220	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.051	-0.008	19.485	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.022	-0.016	19.880	0.016	0.016	0.000	0.000	0.000	0.000
201	A	204	GLN	0	-0.076	-0.053	17.475	0.023	0.023	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.017	0.005	18.058	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.010	0.014	15.530	0.014	0.014	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.029	-0.008	17.199	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.003	-0.008	14.449	0.028	0.028	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.030	-0.016	18.713	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.752	-0.868	16.507	0.257	0.257	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.030	-0.015	20.295	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.008	-0.036	17.074	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	TYR	0	-0.041	-0.045	18.046	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.067	-0.073	20.010	0.011	0.011	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.010	-0.001	23.420	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.040	-0.052	25.858	0.012	0.012	0.000	0.000	0.000	0.000
214	A	217	GLN	0	0.026	0.006	28.451	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	ARG	1	0.727	0.812	29.901	0.071	0.071	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.774	-0.869	37.231	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.821	-0.884	36.774	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	231	ILE	0	0.000	-0.017	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	SER	0	0.033	0.014	40.750	0.002	0.002	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.011	-0.024	35.698	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	MET	0	-0.044	0.022	36.389	0.000	0.000	0.000	0.000	0.000	0.000
222	A	235	ILE	0	-0.016	-0.001	37.457	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	SER	0	0.040	0.005	38.770	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.033	-0.035	33.133	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.010	-0.002	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.794	-0.874	36.521	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.861	-0.914	32.828	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.835	0.911	30.665	0.072	0.072	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.018	-0.014	34.061	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.013	0.009	36.879	0.002	0.002	0.000	0.000	0.000	0.000
231	A	244	LEU	0	-0.006	0.008	31.297	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.035	0.006	30.460	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.015	0.005	34.026	0.004	0.004	0.000	0.000	0.000	0.000
234	A	247	SER	0	-0.074	-0.051	36.136	0.003	0.003	0.000	0.000	0.000	0.000
235	A	248	MET	0	-0.084	-0.035	28.821	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	249	GLY	0	-0.017	0.006	33.860	0.002	0.002	0.000	0.000	0.000	0.000
237	A	250	TYR	0	-0.009	-0.011	28.229	0.006	0.006	0.000	0.000	0.000	0.000
238	A	251	ASP	-1	-0.804	-0.883	34.114	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	252	LEU	0	0.002	-0.011	35.088	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.056	-0.042	37.602	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.754	-0.876	34.495	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	255	GLN	0	0.017	0.011	31.642	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.033	0.021	36.400	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	257	LYS	1	0.784	0.880	38.482	0.003	0.003	0.000	0.000	0.000	0.000
245	A	258	SER	0	-0.013	-0.005	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	259	TYR	0	-0.062	-0.069	38.066	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.965	0.985	40.078	0.018	0.018	0.000	0.000	0.000	0.000
248	A	261	GLY	0	-0.011	-0.003	41.251	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.771	0.847	33.168	0.057	0.057	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.010	0.011	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.844	0.919	44.467	0.020	0.020	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.868	0.944	39.734	0.041	0.041	0.000	0.000	0.000	0.000
253	A	266	CYS	0	-0.083	-0.043	43.366	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	CYS	0	-0.037	-0.018	44.884	0.002	0.002	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.806	-0.884	47.993	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.829	-0.937	43.661	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	270	ALA	0	-0.026	-0.011	46.704	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	271	LEU	0	-0.022	-0.008	47.813	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	ARG	1	0.800	0.886	48.685	0.025	0.025	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.034	-0.005	44.862	0.002	0.002	0.000	0.000	0.000	0.000
261	A	274	GLY	0	0.002	0.010	49.206	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.011	-0.012	44.243	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	ILE	0	0.018	-0.001	49.765	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.903	-0.948	50.416	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.009	-0.004	44.162	0.000	0.000	0.000	0.000	0.000	0.000
266	A	279	TYR	0	0.014	-0.004	48.403	0.001	0.001	0.000	0.000	0.000	0.000
267	A	280	GLN	0	0.024	0.021	50.376	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLN	0	-0.023	-0.016	48.308	0.001	0.001	0.000	0.000	0.000	0.000
269	A	284	ASN	0	0.021	0.027	51.312	0.003	0.003	0.000	0.000	0.000	0.000
270	A	285	LYS	1	0.888	0.936	44.501	0.047	0.047	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.043	-0.023	47.483	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.853	-0.920	49.550	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	288	LEU	0	-0.012	-0.004	51.278	0.001	0.001	0.000	0.000	0.000	0.000
274	A	289	ILE	0	-0.063	-0.037	45.846	0.001	0.001	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.911	-0.958	48.968	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	291	ASN	0	-0.063	-0.039	52.013	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	TYR	0	-0.067	-0.018	54.198	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	PRO	0	-0.019	0.008	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.955	0.967	52.113	0.017	0.017	0.000	0.000	0.000	0.000
280	A	295	GLU	-1	-0.964	-0.972	54.029	-0.014	-0.014	0.000	0.000	0.000	0.000

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