FMO DATABASE

FMODB ID: R9Q68

Calculation Name: 1B43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B43

Chain ID: A

ChEMBL ID:

UniProt ID: O93634

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:

Apendix: None

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5407095.260731
FMO2-HF: Nuclear repulsion	5273641.575279
FMO2-HF: Total energy	-133453.685453
FMO2-MP2: Total energy	-133849.471254

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.
-16.203	-15.234	3.596	0.305	-4.869	-0.029

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 : 0.007 / 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	3	PRO	0	-0.029	-0.011	3.050	0.058	-3.459	0.192	4.264	-0.938	0.005
4	A	4	ILE	0	-0.008	-0.019	5.887	-0.928	-0.928	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.046	0.004	8.272	-0.365	-0.365	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.955	-0.976	10.044	0.622	0.622	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.056	-0.026	12.370	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.028	0.001	10.691	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.036	0.030	14.082	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.759	0.841	12.853	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.834	0.903	18.538	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.871	-0.935	20.659	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.087	-0.040	20.540	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.771	-0.876	23.388	-0.166	-0.166	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.007	-0.017	22.440	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.841	-0.927	25.389	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.023	-0.005	25.584	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.010	-0.009	21.223	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.076	0.061	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.041	-0.024	28.829	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.794	0.895	24.553	0.143	0.143	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.898	0.958	24.049	0.152	0.152	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.004	-0.006	18.303	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.019	16.979	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.031	-0.013	15.104	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.782	-0.886	10.431	-1.206	-1.206	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.008	-0.014	12.811	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.046	0.039	9.414	0.074	0.074	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.009	-0.023	7.411	0.449	0.449	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	-0.005	10.268	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.006	0.002	13.998	0.078	0.078	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.016	-0.006	10.907	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.025	0.006	9.785	0.176	0.176	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.019	-0.005	14.151	0.101	0.101	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.016	0.002	15.154	0.069	0.069	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.007	-0.004	13.803	0.061	0.061	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.122	-0.087	15.986	0.078	0.078	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.032	0.008	18.658	0.050	0.050	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.767	0.864	17.047	0.375	0.375	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.004	0.003	23.480	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.904	0.931	25.958	0.125	0.125	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.838	-0.881	27.132	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.015	-0.001	23.409	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.015	-0.018	22.180	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.038	0.016	20.886	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.012	22.858	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.019	0.001	25.046	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.734	-0.824	27.701	-0.196	-0.196	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.100	-0.088	30.638	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.798	0.890	31.949	0.168	0.168	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.046	0.044	29.899	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.801	0.892	26.633	0.186	0.186	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.028	0.015	21.124	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.001	-0.006	24.422	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.016	-0.018	20.690	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.011	-0.006	18.877	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.037	0.022	20.169	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.016	-0.008	23.545	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.009	-0.011	20.826	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.003	-0.005	18.494	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.073	0.048	22.023	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.031	-0.019	25.803	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.842	0.927	20.254	0.351	0.351	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.006	-0.015	22.722	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.028	0.007	23.952	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.036	-0.029	25.530	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.019	20.439	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.025	-0.006	25.036	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.801	-0.862	27.875	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.023	0.002	26.861	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	-0.005	28.743	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.066	-0.018	22.676	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.840	0.909	25.304	0.158	0.158	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.010	0.012	21.589	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.009	0.005	20.447	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.008	-0.013	17.019	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.029	-0.016	15.074	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.026	-0.004	14.606	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.783	-0.895	10.740	-0.922	-0.922	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.040	-0.003	13.944	0.051	0.051	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.951	-0.979	15.151	-0.300	-0.300	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.004	0.005	11.476	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.049	-0.001	10.254	0.079	0.079	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.806	-0.894	11.733	-0.204	-0.204	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.041	-0.019	9.641	0.076	0.076	0.000	0.000	0.000	0.000
86	A	86	LYN	0	-0.052	-0.026	9.348	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.796	0.912	12.917	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.972	0.988	15.788	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.740	-0.876	16.758	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.016	-0.018	18.617	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.861	-0.916	15.410	0.138	0.138	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.796	0.870	11.728	0.242	0.242	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.797	0.862	17.097	0.079	0.079	0.000	0.000	0.000	0.000
94	A	94	ARG	0	0.021	0.027	14.453	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.896	-0.950	20.181	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.013	-0.005	21.822	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.885	0.926	16.207	0.244	0.244	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.851	-0.932	20.473	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.880	-0.917	17.996	-0.198	-0.198	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.068	-0.044	17.066	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.867	-0.934	18.737	-0.293	-0.293	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.897	-0.941	21.784	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.825	0.889	19.475	0.186	0.186	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.011	-0.005	15.033	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.872	0.911	18.466	0.234	0.234	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.834	-0.916	21.515	-0.191	-0.191	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.027	-0.003	16.847	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.031	-0.015	16.388	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.858	-0.917	19.687	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.795	0.901	22.372	0.207	0.207	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.008	-0.008	21.121	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.850	-0.894	14.605	-0.518	-0.518	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.053	0.023	12.650	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.860	-0.924	8.554	-1.383	-1.383	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.864	-0.905	11.037	-0.379	-0.379	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.058	0.021	13.329	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.854	0.917	7.422	1.513	1.513	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.853	0.921	9.221	0.315	0.315	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.049	-0.049	10.456	0.056	0.056	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.009	0.004	11.815	0.051	0.051	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.046	-0.031	4.827	0.644	0.644	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.783	0.879	9.773	0.405	0.405	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.018	0.013	12.716	0.109	0.109	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.061	0.036	12.108	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.836	0.904	14.090	0.276	0.276	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.080	0.055	15.563	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.003	0.009	12.348	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.845	-0.898	16.698	-0.300	-0.300	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.069	0.027	19.522	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.001	0.000	17.346	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.013	-0.017	15.083	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.932	-0.959	19.200	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.764	-0.889	22.870	-0.271	-0.271	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.032	-0.023	19.833	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.878	0.942	19.446	0.385	0.385	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.894	0.961	23.159	0.224	0.224	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.028	-0.006	24.039	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.019	-0.026	20.574	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.936	-0.961	25.218	-0.195	-0.195	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.000	0.014	27.733	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.093	-0.032	26.263	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.009	0.019	29.584	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.041	-0.029	23.609	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.033	-0.003	24.653	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.034	0.003	21.400	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.039	-0.035	19.208	0.032	0.032	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.037	-0.025	17.616	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.010	0.008	15.475	0.045	0.045	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.019	-0.001	17.475	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.029	0.010	13.513	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.756	-0.859	8.711	-0.690	-0.690	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.006	-0.002	11.281	0.102	0.102	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.775	-0.858	7.598	-1.238	-1.238	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.028	0.012	10.529	0.128	0.128	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.011	-0.006	12.237	0.106	0.106	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.023	-0.023	13.392	0.064	0.064	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.012	0.000	12.735	0.049	0.049	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.036	-0.024	14.845	0.061	0.061	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.021	-0.001	17.870	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.018	-0.013	17.302	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	-0.020	18.392	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.807	0.899	20.152	0.155	0.155	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.006	0.008	22.574	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.068	-0.016	22.702	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.014	-0.005	19.059	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.016	-0.005	21.626	0.024	0.024	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.019	0.010	17.694	0.027	0.027	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.066	0.027	12.939	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.032	-0.031	14.321	0.051	0.051	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.037	0.014	8.546	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.042	-0.026	9.540	0.278	0.278	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.807	-0.874	4.862	-3.390	-3.390	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.037	-0.003	5.709	0.932	0.932	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.806	-0.910	3.701	-2.314	-1.578	0.030	-0.441	-0.325	-0.003
175	A	175	SER	0	0.008	-0.013	6.535	0.394	0.394	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.036	-0.014	9.921	0.162	0.162	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.006	5.796	0.125	0.125	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.052	0.020	7.680	0.086	0.086	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.021	-0.009	11.716	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.002	0.004	13.689	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.024	-0.007	15.409	0.027	0.027	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.829	0.894	17.481	0.164	0.164	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.009	0.026	10.658	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.024	-0.019	15.051	0.058	0.058	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.843	0.884	10.216	0.565	0.565	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.015	-0.035	14.400	0.015	0.015	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.010	0.008	16.261	0.030	0.030	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.035	0.010	14.566	0.063	0.063	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.015	-0.005	14.468	0.032	0.032	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.036	0.006	18.493	0.034	0.034	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.047	0.031	21.083	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.827	0.906	23.079	0.113	0.113	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.982	0.996	17.650	0.354	0.354	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.921	0.957	24.187	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.027	0.010	20.062	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.048	0.015	19.774	0.022	0.022	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.015	0.014	22.773	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.947	0.978	21.035	0.085	0.085	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.035	-0.015	25.859	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.046	0.026	23.566	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.010	-0.012	25.180	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.010	19.722	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.838	-0.919	23.155	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.005	0.014	17.095	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.867	0.918	20.572	0.139	0.139	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.011	0.001	19.169	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.752	-0.805	14.872	-0.281	-0.281	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.025	-0.018	17.706	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.044	0.022	12.587	0.049	0.049	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.002	-0.003	16.730	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.031	0.020	13.750	0.045	0.045	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.936	-0.972	16.680	0.063	0.063	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.824	-0.908	20.023	0.021	0.021	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.033	0.019	13.701	0.031	0.031	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.009	0.001	15.328	0.053	0.053	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.975	0.991	18.200	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.954	-0.973	19.751	0.148	0.148	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.010	-0.004	14.430	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.838	0.922	18.835	-0.178	-0.178	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.004	15.139	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.074	0.029	18.484	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.861	0.926	13.249	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.839	-0.903	13.814	0.342	0.342	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.770	0.877	14.320	-0.344	-0.344	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.005	0.000	10.836	0.099	0.099	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.006	0.019	9.712	0.210	0.210	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.770	-0.876	9.922	0.706	0.706	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.038	-0.016	10.585	0.124	0.124	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.030	0.006	6.024	0.223	0.223	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.001	0.014	6.867	0.813	0.813	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.056	-0.022	8.740	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.026	-0.011	7.926	-0.184	-0.184	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.014	0.014	6.245	-0.172	-0.172	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.023	-0.027	2.643	2.091	2.831	0.501	-0.584	-0.656	0.001
235	A	235	ASP	-1	-0.798	-0.915	2.390	-13.795	-10.876	2.867	-2.871	-2.916	-0.032
236	A	236	TYR	0	-0.070	-0.063	3.727	-0.047	0.044	0.006	-0.063	-0.034	0.000
237	A	237	ASN	0	-0.042	-0.031	5.969	0.239	0.239	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.051	0.044	5.006	0.739	0.739	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.028	-0.023	5.956	-0.399	-0.399	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.017	0.015	7.591	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.064	-0.023	9.027	-0.406	-0.406	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.987	0.981	12.807	-0.545	-0.545	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.023	0.013	13.862	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.078	-0.034	13.647	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.065	0.037	12.605	0.201	0.201	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.049	0.025	10.527	-0.086	-0.086	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.896	0.937	12.878	-0.481	-0.481	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.864	0.927	16.187	-0.532	-0.532	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.066	0.025	12.826	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.014	0.009	14.795	-0.087	-0.087	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.853	-0.911	16.286	0.350	0.350	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.022	-0.019	17.434	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.016	0.004	14.181	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.869	0.933	17.607	-0.412	-0.412	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.004	0.015	20.677	-0.041	-0.041	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.008	-0.015	20.513	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.988	0.996	21.013	-0.184	-0.184	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.734	-0.845	19.242	0.394	0.394	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.054	-0.034	16.184	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.031	0.030	13.218	0.034	0.034	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.018	0.017	16.990	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.789	0.899	19.229	-0.443	-0.443	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.001	-0.021	16.301	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.029	0.011	16.935	0.029	0.029	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.921	0.960	18.705	-0.268	-0.268	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.062	-0.023	19.410	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.021	-0.022	14.913	0.061	0.061	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.858	-0.919	15.718	0.258	0.258	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.059	-0.022	11.382	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.783	-0.877	14.567	0.396	0.396	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.020	-0.010	11.992	0.038	0.038	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.098	-0.081	13.296	0.041	0.041	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.059	0.044	14.931	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.000	0.005	8.436	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.774	0.858	11.017	-0.407	-0.407	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.949	-0.985	12.789	0.129	0.129	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.032	0.019	10.033	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.011	-0.014	4.849	-0.058	-0.058	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.046	-0.031	11.067	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.067	-0.029	14.632	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.044	0.047	12.650	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.009	-0.002	14.507	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.013	0.001	16.090	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.005	-0.010	18.433	0.029	0.029	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.798	-0.869	21.657	-0.139	-0.139	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.027	-0.003	24.210	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.033	-0.001	22.282	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.013	0.002	25.174	0.015	0.015	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.011	-0.003	23.296	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.023	-0.016	26.989	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	TRP	0	-0.014	-0.020	24.595	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.862	0.938	29.848	0.178	0.178	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.811	-0.902	32.159	-0.135	-0.135	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.007	0.009	32.318	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.803	-0.905	33.608	-0.133	-0.133	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.829	-0.924	34.729	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.888	-0.946	36.296	-0.121	-0.121	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.007	0.014	35.032	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.051	-0.036	30.789	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.005	-0.012	32.868	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.922	0.963	35.293	0.139	0.139	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.035	-0.020	26.505	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.017	-0.020	27.898	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	304	CYS	0	-0.077	-0.029	31.511	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.866	-0.931	34.941	-0.133	-0.133	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.866	-0.917	32.348	-0.172	-0.172	0.000	0.000	0.000	0.000
307	A	307	HIS	1	0.751	0.843	27.070	0.234	0.234	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.727	-0.816	31.056	-0.168	-0.168	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.005	-0.011	26.649	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.007	0.004	32.908	0.012	0.012	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.742	-0.881	35.244	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.822	-0.875	37.398	-0.137	-0.137	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.800	0.870	32.375	0.147	0.147	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.071	0.033	31.894	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.911	0.944	33.934	0.120	0.120	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.053	-0.020	35.479	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.009	-0.004	32.241	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.033	0.018	32.773	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.828	-0.906	34.525	-0.114	-0.114	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.722	0.835	30.254	0.176	0.176	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.016	0.012	29.261	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.800	0.885	32.447	0.124	0.124	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.926	0.964	35.731	0.120	0.120	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.010	0.016	31.088	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.020	0.009	31.411	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.930	0.962	33.444	0.102	0.102	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.056	-0.037	34.502	0.009	0.009	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.007	0.002	32.435	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.836	0.912	33.267	0.130	0.130	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.002	0.014	35.850	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.079	-0.051	33.145	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.004	-0.006	32.905	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.018	0.003	35.773	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.799	-0.876	39.292	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.020	-0.020	40.995	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	TRP	0	0.009	0.005	43.571	0.004	0.004	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.022	0.019	44.974	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.835	0.906	40.755	0.070	0.070	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.946	0.972	44.345	0.066	0.066	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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