FMO DATABASE

FMODB ID: N295Q

Calculation Name: 5XE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XE7

Chain ID: A

ChEMBL ID:

UniProt ID: L0TCG5

Base Structure: X-ray

Registration Date: 2023-09-26

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3479930.042944
FMO2-HF: Nuclear repulsion	3376045.794121
FMO2-HF: Total energy	-103884.248824
FMO2-MP2: Total energy	-104190.502554

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
90.19	97.236	2.434	-4.492	-4.988	-0.027

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.965

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	4	SER	0	-0.023	-0.004	3.493	-10.278	-7.750	0.029	-1.187	-1.369	0.006
4	A	5	GLU	-1	-0.906	-0.961	2.471	25.473	29.679	2.405	-3.231	-3.381	-0.033
5	A	6	PHE	0	0.010	0.015	4.216	-3.141	-2.829	0.000	-0.074	-0.238	0.000
6	A	7	GLU	-1	-0.794	-0.883	6.051	22.089	22.089	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.011	-0.012	8.070	-2.906	-2.906	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.020	0.003	9.237	-2.351	-2.351	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.946	0.957	10.269	-24.990	-24.990	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.044	-0.022	11.936	-2.303	-2.303	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.012	0.000	13.724	-1.352	-1.352	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.027	-0.022	13.122	-1.124	-1.124	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.004	-0.014	15.835	-1.138	-1.138	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.037	-0.016	17.683	-1.135	-1.135	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.019	-0.008	19.000	-0.775	-0.775	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.019	0.007	19.879	-0.699	-0.699	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.024	-0.050	21.577	-0.571	-0.571	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.835	0.918	23.523	-12.284	-12.284	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.032	-0.001	23.236	-0.559	-0.559	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.008	0.005	25.566	-0.586	-0.586	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.058	-0.004	28.126	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.065	-0.018	26.769	-0.317	-0.317	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.032	-0.038	21.775	0.303	0.303	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.080	0.030	22.467	0.584	0.584	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.848	-0.949	23.724	11.113	11.113	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.021	-0.010	20.773	0.123	0.123	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.986	-1.005	18.877	15.639	15.639	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.900	-0.942	19.224	13.702	13.702	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.065	-0.019	20.618	0.096	0.096	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.025	-0.031	14.677	0.348	0.348	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.016	-0.002	15.744	0.734	0.734	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.810	-0.902	16.902	14.074	14.074	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.029	-0.011	15.067	0.170	0.170	0.000	0.000	0.000	0.000
34	A	35	TRP	0	0.007	-0.014	8.775	0.988	0.988	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.014	0.013	13.476	0.313	0.313	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.814	0.904	16.437	-14.145	-14.145	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.069	-0.045	8.734	0.022	0.022	0.000	0.000	0.000	0.000
38	A	39	DAS	-1	-0.936	-0.965	14.341	19.111	19.111	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.008	0.003	15.996	-1.157	-1.157	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.114	-0.089	15.598	-0.479	-0.479	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.829	-0.896	9.592	27.207	27.207	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.025	-0.002	11.670	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.031	-0.006	12.895	0.744	0.744	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.014	-0.002	14.159	0.482	0.482	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.005	-0.016	13.274	-0.484	-0.484	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.850	-0.930	13.479	17.194	17.194	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.027	0.007	9.877	-0.840	-0.840	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.972	0.988	10.618	-19.137	-19.137	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.024	0.010	13.749	-0.498	-0.498	0.000	0.000	0.000	0.000
50	A	51	TRP	0	0.013	0.018	15.282	-1.201	-1.201	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.077	0.044	12.321	-0.741	-0.741	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.012	0.012	16.612	-0.669	-0.669	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.018	-0.010	19.006	-0.656	-0.656	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.012	0.019	18.561	-0.622	-0.622	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.043	0.015	17.596	-0.430	-0.430	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.055	-0.063	20.648	-0.593	-0.593	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.893	0.935	23.768	-12.140	-12.140	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.003	0.012	20.783	-0.459	-0.459	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.012	-0.013	24.399	-0.204	-0.204	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.072	-0.055	25.689	-0.390	-0.390	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.978	-0.981	27.504	10.190	10.190	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.848	0.963	27.373	-11.168	-11.168	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.077	-0.033	29.649	-0.558	-0.558	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.865	-0.938	35.514	8.587	8.587	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.103	-0.061	37.782	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	74	TYR	0	0.023	0.014	40.221	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	75	THR	0	-0.097	-0.066	42.698	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.020	0.001	43.662	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.118	-0.072	42.285	0.005	0.005	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.054	0.031	32.242	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.053	-0.043	36.181	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.017	0.008	31.427	0.100	0.100	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.656	-0.763	27.029	11.252	11.252	0.000	0.000	0.000	0.000
74	A	82	PRO	0	-0.062	-0.003	28.871	0.220	0.220	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.028	0.006	23.168	0.260	0.260	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.075	-0.045	26.098	-0.355	-0.355	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.003	0.024	22.628	0.276	0.276	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.016	0.001	24.930	-0.589	-0.589	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.037	-0.045	25.974	0.111	0.111	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.884	-0.932	23.264	13.170	13.170	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.028	-0.012	22.461	0.279	0.279	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.064	-0.034	19.039	0.648	0.648	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.837	-0.918	18.206	15.052	15.052	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.014	-0.005	15.328	0.150	0.150	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.018	-0.014	16.848	0.195	0.195	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.030	0.016	19.617	-0.684	-0.684	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.024	-0.001	16.476	-0.538	-0.538	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.042	-0.010	18.377	-0.206	-0.206	0.000	0.000	0.000	0.000
89	A	97	VAL	0	-0.039	-0.026	20.306	-0.473	-0.473	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.015	0.020	20.612	-0.477	-0.477	0.000	0.000	0.000	0.000
91	A	99	ALA	0	-0.035	-0.004	22.587	-0.349	-0.349	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.769	-0.875	24.177	9.123	9.123	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.840	-0.919	26.268	10.713	10.713	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.010	-0.007	25.448	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.787	0.881	27.563	-9.250	-9.250	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.063	0.009	30.613	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.013	-0.006	32.865	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.029	0.007	31.568	-0.199	-0.199	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.004	0.017	28.245	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.015	-0.005	32.200	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	109	VAL	0	-0.082	-0.019	35.582	-0.233	-0.233	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.048	-0.027	30.017	-0.222	-0.222	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.725	-0.846	31.971	9.311	9.311	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.793	0.914	34.674	-8.129	-8.129	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.090	-0.043	37.257	-0.302	-0.302	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.904	0.955	33.560	-9.000	-9.000	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.007	0.021	34.100	0.287	0.287	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.848	-0.927	35.133	8.125	8.125	0.000	0.000	0.000	0.000
109	A	117	GLN	0	0.002	-0.016	34.511	0.288	0.288	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.746	0.872	30.180	-9.579	-9.579	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.098	0.049	27.413	0.105	0.105	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.019	0.005	28.675	0.181	0.181	0.000	0.000	0.000	0.000
113	A	121	PHE	0	-0.024	-0.020	30.707	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.046	0.017	25.779	0.056	0.056	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.019	0.020	23.406	0.214	0.214	0.000	0.000	0.000	0.000
116	A	124	HIS	0	-0.089	-0.044	25.588	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.975	-1.006	27.779	9.596	9.596	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.043	0.039	26.486	0.063	0.063	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.117	-0.057	20.538	0.207	0.207	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.023	0.007	22.568	0.335	0.335	0.000	0.000	0.000	0.000
121	A	129	VAL	0	0.000	-0.013	22.480	0.181	0.181	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.026	0.008	24.360	-0.519	-0.519	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.084	0.000	27.467	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.009	0.014	28.706	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.766	-0.905	23.737	10.670	10.670	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.061	-0.028	26.249	0.108	0.108	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.027	-0.038	27.897	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.949	-0.933	25.554	10.751	10.751	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.063	-0.028	24.741	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.089	-0.017	27.654	-0.215	-0.215	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.033	0.014	31.193	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.066	-0.034	33.029	-0.343	-0.343	0.000	0.000	0.000	0.000
133	A	141	SER	0	0.000	-0.017	34.164	0.171	0.171	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.795	-0.892	33.942	8.239	8.239	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.061	-0.045	34.991	0.069	0.069	0.000	0.000	0.000	0.000
136	A	144	ALA	0	-0.032	-0.022	37.132	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.090	0.055	32.293	0.007	0.007	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.942	0.972	34.427	-7.951	-7.951	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.079	-0.041	35.858	-0.282	-0.282	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.015	0.005	34.368	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.084	0.048	33.601	0.049	0.049	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.050	-0.030	35.443	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.902	0.936	38.652	-7.281	-7.281	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.064	0.043	35.715	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.910	0.962	36.489	-7.630	-7.630	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.921	0.962	37.927	-6.794	-6.794	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.019	0.001	39.603	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.021	0.028	37.503	0.011	0.011	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.051	-0.018	40.217	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.818	-0.905	36.833	7.545	7.545	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.028	0.017	35.160	0.176	0.176	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.031	0.012	36.190	0.053	0.053	0.000	0.000	0.000	0.000
153	A	171	HIS	0	0.006	0.007	34.733	-0.262	-0.262	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.106	0.030	33.167	0.013	0.013	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.852	-0.890	36.702	7.135	7.135	0.000	0.000	0.000	0.000
156	A	174	VAL	0	-0.061	-0.041	39.989	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	175	VAL	0	0.012	0.001	37.219	-0.175	-0.175	0.000	0.000	0.000	0.000
158	A	176	GLY	0	-0.016	-0.010	39.445	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.820	0.894	40.429	-7.050	-7.050	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.015	-0.010	42.663	-0.151	-0.151	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.037	-0.023	38.690	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	180	ALA	0	-0.003	0.009	42.759	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.047	0.023	45.451	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	182	MET	0	0.001	0.009	46.505	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.020	-0.012	47.803	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.055	-0.028	49.773	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.039	-0.017	52.254	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	186	ASP	-1	-0.890	-0.940	52.584	5.712	5.712	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.014	-0.019	53.170	0.097	0.097	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.905	-0.942	54.839	5.455	5.455	0.000	0.000	0.000	0.000
171	A	189	THR	0	-0.069	-0.055	51.148	0.087	0.087	0.000	0.000	0.000	0.000
172	A	190	VAL	0	0.001	-0.009	49.228	0.099	0.099	0.000	0.000	0.000	0.000
173	A	191	VAL	0	-0.008	0.000	50.346	0.097	0.097	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.037	-0.012	52.230	0.014	0.014	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.023	-0.019	46.245	0.065	0.065	0.000	0.000	0.000	0.000
176	A	194	LEU	0	0.023	0.024	46.827	0.181	0.181	0.000	0.000	0.000	0.000
177	A	195	HIS	0	0.076	0.046	46.953	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.040	0.009	48.952	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.909	-0.957	49.435	5.964	5.964	0.000	0.000	0.000	0.000
180	A	198	VAL	0	-0.020	0.019	45.752	0.136	0.136	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.041	-0.037	44.639	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.018	0.009	43.838	0.094	0.094	0.000	0.000	0.000	0.000
183	A	201	THR	0	-0.003	-0.015	41.391	-0.221	-0.221	0.000	0.000	0.000	0.000
184	A	202	GLY	0	0.033	0.009	41.194	0.161	0.161	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.819	-0.905	36.442	8.335	8.335	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.028	-0.002	39.771	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	205	ASN	0	0.016	0.031	38.296	-0.189	-0.189	0.000	0.000	0.000	0.000
188	A	206	GLY	0	0.009	0.007	39.522	0.012	0.012	0.000	0.000	0.000	0.000
189	A	207	LYS	1	0.919	0.966	38.811	-8.280	-8.280	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.021	-0.006	42.045	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	209	PRO	0	-0.079	-0.047	43.896	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	210	THR	0	0.065	0.045	42.129	0.025	0.025	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.019	-0.003	45.103	-0.187	-0.187	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.020	0.005	45.337	0.064	0.064	0.000	0.000	0.000	0.000
195	A	213	ARG	1	0.888	0.953	46.467	-6.230	-6.230	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.067	0.036	45.768	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.040	-0.005	47.191	-0.207	-0.207	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.892	0.925	47.854	-6.380	-6.380	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.032	0.017	50.443	-0.142	-0.142	0.000	0.000	0.000	0.000
200	A	218	SER	0	0.011	0.003	51.329	0.034	0.034	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.866	-0.937	52.350	5.617	5.617	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.879	0.923	54.045	-5.696	-5.696	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.029	0.028	48.069	0.021	0.021	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.055	0.024	50.850	0.055	0.055	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.885	0.950	52.495	-5.593	-5.593	0.000	0.000	0.000	0.000
206	A	224	PHE	0	0.019	0.010	46.544	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.038	0.007	47.868	0.045	0.045	0.000	0.000	0.000	0.000
208	A	226	LEU	0	-0.039	-0.019	50.211	0.018	0.018	0.000	0.000	0.000	0.000
209	A	227	GLY	0	0.024	0.018	53.258	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.032	-0.008	46.263	0.009	0.009	0.000	0.000	0.000	0.000
211	A	229	VAL	0	0.032	0.019	49.972	0.039	0.039	0.000	0.000	0.000	0.000
212	A	230	GLN	0	-0.039	-0.006	51.112	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.890	0.953	50.161	-6.445	-6.445	0.000	0.000	0.000	0.000
214	A	232	TYR	0	-0.016	-0.038	47.116	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	233	GLY	0	0.051	0.037	49.786	0.031	0.031	0.000	0.000	0.000	0.000
216	A	234	PRO	0	0.021	-0.002	49.774	0.113	0.113	0.000	0.000	0.000	0.000
217	A	235	GLY	0	0.004	0.000	47.577	0.092	0.092	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.032	-0.025	44.915	0.186	0.186	0.000	0.000	0.000	0.000
219	A	237	PHE	0	0.033	0.004	43.447	0.156	0.156	0.000	0.000	0.000	0.000
220	A	238	GLY	0	-0.006	0.010	42.129	0.157	0.157	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.017	0.001	40.182	0.155	0.155	0.000	0.000	0.000	0.000
222	A	240	ASN	0	0.015	0.039	38.564	0.380	0.380	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.033	0.010	34.216	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	242	LEU	0	-0.006	-0.005	34.124	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	ALA	0	-0.004	-0.014	30.162	0.245	0.245	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.007	0.010	25.998	-0.413	-0.413	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.033	-0.016	28.575	0.245	0.245	0.000	0.000	0.000	0.000
228	A	246	ASN	0	-0.037	-0.039	27.271	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.060	0.039	26.098	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	248	GLU	-1	-0.858	-0.901	26.942	9.095	9.095	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.026	-0.016	30.415	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	250	GLY	0	0.001	0.016	32.708	-0.320	-0.320	0.000	0.000	0.000	0.000
233	A	251	ALA	0	-0.001	-0.006	34.592	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	252	TYR	0	0.012	0.014	31.456	0.062	0.062	0.000	0.000	0.000	0.000
235	A	253	THR	0	-0.010	-0.026	35.144	-0.161	-0.161	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.020	0.002	36.139	0.134	0.134	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.027	-0.001	37.272	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.038	-0.031	40.733	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	257	PRO	0	0.046	0.012	44.153	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	258	GLY	0	-0.007	0.007	46.493	-0.098	-0.098	0.000	0.000	0.000	0.000
241	A	259	VAL	0	-0.012	-0.022	49.445	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	260	ASP	-1	-0.918	-0.963	52.171	5.643	5.643	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.023	0.027	54.993	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	262	TYR	0	-0.027	-0.004	51.531	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	263	ARG	1	0.838	0.914	50.542	-5.834	-5.834	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.057	0.039	46.530	0.068	0.068	0.000	0.000	0.000	0.000
247	A	265	MET	0	-0.073	-0.028	42.367	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.004	0.002	40.892	0.100	0.100	0.000	0.000	0.000	0.000
249	A	267	PRO	0	0.036	0.021	36.279	-0.078	-0.078	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.877	0.946	36.576	-7.668	-7.668	0.000	0.000	0.000	0.000
251	A	269	ILE	0	0.035	0.019	31.028	0.082	0.082	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.031	-0.013	35.286	-0.240	-0.240	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.032	0.033	34.409	0.126	0.126	0.000	0.000	0.000	0.000
254	A	272	ILE	0	-0.019	-0.025	36.128	-0.298	-0.298	0.000	0.000	0.000	0.000
255	A	273	THR	0	0.043	0.027	36.575	0.304	0.304	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.019	-0.014	38.130	-0.256	-0.256	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.879	0.897	35.790	-7.877	-7.877	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.905	-0.942	41.743	6.319	6.319	0.000	0.000	0.000	0.000
259	A	277	GLY	0	-0.017	0.001	43.121	-0.126	-0.126	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.859	0.937	44.125	-6.430	-6.430	0.000	0.000	0.000	0.000
261	A	279	VAL	0	0.029	0.007	42.390	0.147	0.147	0.000	0.000	0.000	0.000
262	A	280	CYS	0	-0.055	-0.026	42.170	-0.166	-0.166	0.000	0.000	0.000	0.000
263	A	281	ALA	0	-0.051	-0.036	41.070	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	282	LEU	0	0.005	0.009	40.674	0.105	0.105	0.000	0.000	0.000	0.000
265	A	283	TRP	0	-0.033	-0.018	37.389	-0.166	-0.166	0.000	0.000	0.000	0.000
266	A	284	ASP	-1	-0.867	-0.944	38.897	7.731	7.731	0.000	0.000	0.000	0.000
267	A	285	ILE	0	0.050	0.035	33.869	-0.044	-0.044	0.000	0.000	0.000	0.000
268	A	286	ALA	0	0.031	-0.002	36.894	0.117	0.117	0.000	0.000	0.000	0.000
269	A	287	ASN	0	0.027	0.000	35.682	-0.126	-0.126	0.000	0.000	0.000	0.000
270	A	288	PRO	0	0.023	0.012	34.511	0.223	0.223	0.000	0.000	0.000	0.000
271	A	289	ASP	-1	-0.894	-0.948	32.522	9.530	9.530	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.826	0.934	30.475	-9.604	-9.604	0.000	0.000	0.000	0.000
273	A	291	PHE	0	0.031	0.001	30.008	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	292	THR	0	-0.007	-0.074	24.781	0.189	0.189	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.031	0.032	24.245	0.684	0.684	0.000	0.000	0.000	0.000
276	A	294	SER	0	-0.027	0.000	25.639	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	295	PRO	0	0.027	-0.006	26.797	0.299	0.299	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.091	-0.029	28.148	-0.106	-0.106	0.000	0.000	0.000	0.000
279	A	297	LYS	1	0.895	0.972	23.266	-13.031	-13.031	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:2:GLU)