FMO DATABASE

FMODB ID: 76K7K

Calculation Name: 3E3M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E3M

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LKY7

Base Structure: X-ray

Registration Date: 2023-09-23

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3636362.828922
FMO2-HF: Nuclear repulsion	3532312.20369
FMO2-HF: Total energy	-104050.625232
FMO2-MP2: Total energy	-104356.665455

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:69:GLY)

Summations of interaction energy for fragment #1(A:69: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.
-1.791	1.98	1.803	-2.403	-3.171	-0.004

Interaction energy analysis for fragmet #1(A:69:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.044

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	71	VAL	0	0.016	0.024	3.858	-0.037	2.099	-0.014	-1.264	-0.858	0.004
4	A	72	GLY	0	0.046	0.012	7.229	0.001	0.001	0.000	0.000	0.000	0.000
5	A	73	LEU	0	-0.030	-0.015	10.537	0.085	0.085	0.000	0.000	0.000	0.000
6	A	74	LEU	0	-0.008	0.005	13.870	0.025	0.025	0.000	0.000	0.000	0.000
7	A	75	LEU	0	0.032	-0.002	17.028	0.019	0.019	0.000	0.000	0.000	0.000
8	A	76	PRO	0	0.007	0.027	20.035	0.004	0.004	0.000	0.000	0.000	0.000
9	A	77	SER	0	-0.005	-0.024	23.041	0.021	0.021	0.000	0.000	0.000	0.000
10	A	78	LEU	0	0.030	0.017	19.895	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	79	ASN	0	-0.009	0.001	23.388	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	80	ASN	0	0.038	0.003	24.849	0.019	0.019	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.039	0.029	24.446	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	82	HIS	1	0.889	0.961	24.408	0.218	0.218	0.000	0.000	0.000	0.000
15	A	83	PHE	0	0.011	0.022	20.876	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	84	ALA	0	0.034	0.025	19.777	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	85	GLN	0	0.045	-0.002	19.751	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	86	THR	0	-0.026	-0.015	17.441	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	87	ALA	0	0.035	0.003	15.632	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	88	GLN	0	-0.027	0.013	15.070	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	89	SER	0	0.009	-0.010	15.670	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	90	LEU	0	-0.040	-0.010	11.960	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	91	THR	0	-0.001	-0.021	11.024	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	92	ASP	-1	-0.906	-0.950	11.301	-0.786	-0.786	0.000	0.000	0.000	0.000
25	A	93	VAL	0	-0.069	-0.039	12.378	0.012	0.012	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.023	-0.012	7.733	0.087	0.087	0.000	0.000	0.000	0.000
27	A	95	GLU	-1	-0.857	-0.918	7.509	-2.035	-2.035	0.000	0.000	0.000	0.000
28	A	96	GLN	0	-0.096	-0.041	8.575	0.127	0.127	0.000	0.000	0.000	0.000
29	A	97	GLY	0	0.000	-0.001	8.614	0.248	0.248	0.000	0.000	0.000	0.000
30	A	98	GLY	0	-0.036	-0.009	5.483	0.274	0.274	0.000	0.000	0.000	0.000
31	A	99	LEU	0	-0.062	-0.029	2.315	-3.288	-2.536	1.611	-0.802	-1.560	-0.006
32	A	100	GLN	0	-0.002	-0.016	4.168	1.409	1.770	-0.001	-0.092	-0.269	0.000
33	A	101	LEU	0	-0.021	-0.011	6.387	-0.184	-0.184	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.024	-0.009	8.107	0.230	0.230	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.011	-0.003	10.617	0.100	0.100	0.000	0.000	0.000	0.000
36	A	104	GLY	0	0.024	0.003	14.174	0.041	0.041	0.000	0.000	0.000	0.000
37	A	105	TYR	0	-0.029	-0.010	16.483	0.023	0.023	0.000	0.000	0.000	0.000
38	A	106	THR	0	0.068	0.016	20.097	0.027	0.027	0.000	0.000	0.000	0.000
39	A	107	ALA	0	-0.043	-0.017	22.189	0.028	0.028	0.000	0.000	0.000	0.000
40	A	108	TYR	0	0.024	-0.009	25.505	0.008	0.008	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.012	0.002	25.922	0.012	0.012	0.000	0.000	0.000	0.000
42	A	110	PRO	0	0.065	0.019	24.783	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	111	GLU	-1	-0.821	-0.885	24.483	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	112	ARG	1	0.886	0.941	21.869	0.179	0.179	0.000	0.000	0.000	0.000
45	A	113	GLU	-1	-0.830	-0.908	20.267	-0.217	-0.217	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.815	-0.869	19.638	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	115	GLN	0	-0.017	-0.015	19.974	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.022	0.010	16.578	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	117	VAL	0	0.009	0.001	15.480	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	118	GLU	-1	-0.816	-0.874	15.329	0.047	0.047	0.000	0.000	0.000	0.000
51	A	119	THR	0	-0.066	-0.051	15.756	0.019	0.019	0.000	0.000	0.000	0.000
52	A	120	MET	0	-0.003	0.025	10.540	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	121	LEU	0	0.054	0.021	10.619	0.013	0.013	0.000	0.000	0.000	0.000
54	A	122	ARG	1	0.778	0.844	11.139	0.027	0.027	0.000	0.000	0.000	0.000
55	A	123	ARG	1	0.846	0.920	8.629	0.263	0.263	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.782	0.873	6.447	-1.180	-1.180	0.000	0.000	0.000	0.000
57	A	125	PRO	0	0.007	0.032	5.347	0.383	0.383	0.000	0.000	0.000	0.000
58	A	126	GLU	-1	-0.791	-0.895	2.933	2.463	2.985	0.207	-0.245	-0.484	-0.002
59	A	127	ALA	0	0.003	-0.005	5.729	0.083	0.083	0.000	0.000	0.000	0.000
60	A	128	MET	0	-0.016	-0.006	8.913	-0.240	-0.240	0.000	0.000	0.000	0.000
61	A	129	VAL	0	0.021	0.013	11.822	0.092	0.092	0.000	0.000	0.000	0.000
62	A	130	LEU	0	-0.032	-0.017	14.339	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	131	SER	0	-0.048	-0.037	17.820	0.020	0.020	0.000	0.000	0.000	0.000
64	A	132	TYR	0	-0.043	-0.010	20.664	0.017	0.017	0.000	0.000	0.000	0.000
65	A	133	ASP	-1	-0.755	-0.865	23.349	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	134	GLY	0	0.058	0.047	26.038	0.013	0.013	0.000	0.000	0.000	0.000
67	A	135	HIS	1	0.745	0.823	21.395	0.158	0.158	0.000	0.000	0.000	0.000
68	A	136	THR	0	0.048	0.012	25.327	0.008	0.008	0.000	0.000	0.000	0.000
69	A	137	GLU	-1	-0.844	-0.946	25.587	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	138	GLN	0	-0.018	0.001	23.638	0.015	0.015	0.000	0.000	0.000	0.000
71	A	139	THR	0	-0.003	-0.017	20.444	0.006	0.006	0.000	0.000	0.000	0.000
72	A	140	ILE	0	0.001	0.006	20.990	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	141	ARG	1	0.902	0.949	21.980	0.024	0.024	0.000	0.000	0.000	0.000
74	A	142	LEU	0	-0.070	-0.030	18.692	0.025	0.025	0.000	0.000	0.000	0.000
75	A	143	LEU	0	0.007	0.001	16.076	0.020	0.020	0.000	0.000	0.000	0.000
76	A	144	GLN	0	0.014	-0.004	17.779	0.019	0.019	0.000	0.000	0.000	0.000
77	A	145	ARG	1	0.880	0.958	18.790	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	146	ALA	0	-0.010	0.008	13.804	0.043	0.043	0.000	0.000	0.000	0.000
79	A	147	SER	0	-0.033	-0.017	13.739	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	148	ILE	0	-0.011	0.001	8.935	0.086	0.086	0.000	0.000	0.000	0.000
81	A	149	PRO	0	-0.002	-0.003	10.008	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	150	ILE	0	0.016	0.026	12.181	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	151	VAL	0	-0.023	-0.023	13.813	0.032	0.032	0.000	0.000	0.000	0.000
84	A	152	GLU	-1	-0.792	-0.877	16.449	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	153	ILE	0	0.011	-0.002	17.628	0.017	0.017	0.000	0.000	0.000	0.000
86	A	154	TRP	0	-0.014	-0.030	20.856	0.033	0.033	0.000	0.000	0.000	0.000
87	A	155	GLU	-1	-0.745	-0.867	24.137	-0.129	-0.129	0.000	0.000	0.000	0.000
88	A	156	LYS	1	0.749	0.875	24.496	0.157	0.157	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.014	0.009	24.124	0.013	0.013	0.000	0.000	0.000	0.000
90	A	158	ALA	0	-0.003	-0.003	27.324	0.004	0.004	0.000	0.000	0.000	0.000
91	A	159	HIS	0	-0.011	-0.007	27.932	0.010	0.010	0.000	0.000	0.000	0.000
92	A	160	PRO	0	-0.039	0.001	23.068	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	161	ILE	0	-0.009	-0.020	19.426	0.016	0.016	0.000	0.000	0.000	0.000
94	A	162	GLY	0	0.016	0.002	18.949	0.022	0.022	0.000	0.000	0.000	0.000
95	A	163	HIS	0	-0.018	0.009	16.252	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	164	THR	0	0.006	-0.022	19.380	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	165	VAL	0	-0.005	0.001	17.964	0.010	0.010	0.000	0.000	0.000	0.000
98	A	166	GLY	0	0.033	0.010	21.051	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	167	PHE	0	-0.035	-0.022	24.347	0.013	0.013	0.000	0.000	0.000	0.000
100	A	168	SER	0	0.045	0.032	28.031	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	169	ASN	0	-0.004	-0.039	28.232	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	170	GLU	-1	-0.780	-0.841	32.021	-0.081	-0.081	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.896	0.905	34.236	0.107	0.107	0.000	0.000	0.000	0.000
104	A	172	ALA	0	-0.010	0.005	33.250	0.003	0.003	0.000	0.000	0.000	0.000
105	A	173	ALA	0	0.030	0.013	35.348	0.002	0.002	0.000	0.000	0.000	0.000
106	A	174	TYR	0	-0.059	-0.031	37.675	0.004	0.004	0.000	0.000	0.000	0.000
107	A	175	ASP	-1	-0.829	-0.890	38.075	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	176	MET	0	-0.013	0.003	39.083	0.005	0.005	0.000	0.000	0.000	0.000
109	A	177	THR	0	0.002	-0.013	40.883	0.004	0.004	0.000	0.000	0.000	0.000
110	A	178	ASN	0	0.009	-0.005	42.681	0.007	0.007	0.000	0.000	0.000	0.000
111	A	179	ALA	0	-0.033	-0.009	43.286	0.003	0.003	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.004	0.003	43.945	0.002	0.002	0.000	0.000	0.000	0.000
113	A	181	LEU	0	0.020	0.006	46.992	0.003	0.003	0.000	0.000	0.000	0.000
114	A	182	ALA	0	-0.056	-0.026	48.091	0.003	0.003	0.000	0.000	0.000	0.000
115	A	183	ARG	1	0.750	0.855	45.479	0.081	0.081	0.000	0.000	0.000	0.000
116	A	184	GLY	0	-0.025	-0.005	51.148	0.001	0.001	0.000	0.000	0.000	0.000
117	A	185	PHE	0	-0.067	-0.020	50.177	0.001	0.001	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.935	0.946	52.137	0.049	0.049	0.000	0.000	0.000	0.000
119	A	187	LYS	1	0.764	0.870	52.494	0.051	0.051	0.000	0.000	0.000	0.000
120	A	188	ILE	0	0.059	0.030	46.366	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	189	VAL	0	0.025	0.021	46.765	0.002	0.002	0.000	0.000	0.000	0.000
122	A	190	PHE	0	-0.009	-0.006	37.828	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	191	LEU	0	0.009	0.000	41.297	0.003	0.003	0.000	0.000	0.000	0.000
124	A	192	GLY	0	0.018	-0.012	38.531	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	193	GLU	-1	-0.809	-0.908	34.293	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	194	LYS	1	0.945	0.979	37.972	0.080	0.080	0.000	0.000	0.000	0.000
127	A	195	ASP	-1	-0.893	-0.964	36.903	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	196	ASP	-1	-0.788	-0.865	33.865	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	197	ASP	-1	-0.884	-0.917	33.798	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	198	TRP	0	-0.064	-0.047	30.252	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.053	-0.031	29.422	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	200	ARG	1	0.824	0.863	26.196	0.220	0.220	0.000	0.000	0.000	0.000
133	A	201	GLY	0	0.011	0.015	30.627	0.004	0.004	0.000	0.000	0.000	0.000
134	A	202	ALA	0	0.035	0.020	33.848	0.007	0.007	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.018	-0.001	32.402	0.007	0.007	0.000	0.000	0.000	0.000
136	A	204	ARG	1	0.803	0.875	30.017	0.165	0.165	0.000	0.000	0.000	0.000
137	A	205	ARG	1	0.798	0.885	35.963	0.097	0.097	0.000	0.000	0.000	0.000
138	A	206	ALA	0	-0.029	-0.013	37.329	0.006	0.006	0.000	0.000	0.000	0.000
139	A	207	GLY	0	0.030	0.015	37.973	0.005	0.005	0.000	0.000	0.000	0.000
140	A	208	PHE	0	-0.004	-0.003	39.265	0.004	0.004	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.815	0.886	42.066	0.070	0.070	0.000	0.000	0.000	0.000
142	A	210	ARG	1	0.674	0.801	38.938	0.078	0.078	0.000	0.000	0.000	0.000
143	A	211	ALA	0	0.029	0.012	43.256	0.003	0.003	0.000	0.000	0.000	0.000
144	A	212	MET	0	-0.017	0.006	44.890	0.003	0.003	0.000	0.000	0.000	0.000
145	A	213	ARG	1	0.949	0.984	43.536	0.061	0.061	0.000	0.000	0.000	0.000
146	A	214	GLU	-1	-0.838	-0.896	44.357	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	215	ALA	0	-0.026	0.000	48.610	0.002	0.002	0.000	0.000	0.000	0.000
148	A	216	GLY	0	-0.031	-0.009	50.815	0.002	0.002	0.000	0.000	0.000	0.000
149	A	217	LEU	0	-0.073	-0.037	51.097	0.002	0.002	0.000	0.000	0.000	0.000
150	A	218	ASN	0	0.002	-0.013	51.404	0.000	0.000	0.000	0.000	0.000	0.000
151	A	219	PRO	0	-0.001	0.002	46.940	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.866	-0.923	47.203	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	221	GLN	0	-0.031	-0.019	48.025	0.005	0.005	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.764	-0.862	42.916	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.034	0.029	44.839	0.003	0.003	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.799	0.882	40.571	0.073	0.073	0.000	0.000	0.000	0.000
157	A	225	LEU	0	-0.048	-0.032	41.497	0.005	0.005	0.000	0.000	0.000	0.000
158	A	226	GLY	0	0.083	0.047	38.630	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	227	ALA	0	-0.015	-0.006	35.007	0.006	0.006	0.000	0.000	0.000	0.000
160	A	228	PRO	0	-0.035	0.005	31.013	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	229	PRO	0	-0.095	-0.037	29.977	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	230	LEU	0	0.037	0.005	32.302	0.002	0.002	0.000	0.000	0.000	0.000
163	A	231	SER	0	-0.038	-0.049	35.354	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	232	ILE	0	-0.016	-0.025	35.861	0.005	0.005	0.000	0.000	0.000	0.000
165	A	233	GLU	-1	-0.914	-0.956	38.731	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.782	-0.873	38.398	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	235	GLY	0	0.013	-0.008	40.532	0.005	0.005	0.000	0.000	0.000	0.000
168	A	236	VAL	0	-0.056	-0.025	42.156	0.005	0.005	0.000	0.000	0.000	0.000
169	A	237	ALA	0	0.000	-0.003	44.426	0.005	0.005	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.009	-0.007	44.059	0.004	0.004	0.000	0.000	0.000	0.000
171	A	239	ALA	0	-0.001	0.007	46.120	0.003	0.003	0.000	0.000	0.000	0.000
172	A	240	GLU	-1	-0.779	-0.886	48.813	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	241	LEU	0	-0.013	0.002	46.738	0.003	0.003	0.000	0.000	0.000	0.000
174	A	242	ILE	0	0.042	0.013	45.935	0.003	0.003	0.000	0.000	0.000	0.000
175	A	243	LEU	0	-0.037	-0.016	50.418	0.003	0.003	0.000	0.000	0.000	0.000
176	A	244	GLN	0	-0.089	-0.042	53.434	0.004	0.004	0.000	0.000	0.000	0.000
177	A	245	GLU	-1	-0.897	-0.926	50.903	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	246	TYR	0	-0.052	-0.044	49.640	0.002	0.002	0.000	0.000	0.000	0.000
179	A	247	PRO	0	0.023	0.028	54.047	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	248	ASP	-1	-0.886	-0.928	56.500	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	249	THR	0	-0.059	-0.052	50.134	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	250	ASP	-1	-0.753	-0.869	51.844	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	251	CYS	0	-0.057	-0.020	47.300	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.036	0.029	44.344	0.001	0.001	0.000	0.000	0.000	0.000
185	A	253	PHE	0	-0.041	-0.012	38.129	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	254	CYS	0	-0.048	-0.006	39.546	0.002	0.002	0.000	0.000	0.000	0.000
187	A	255	VAL	0	0.011	0.012	34.349	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.006	-0.012	33.273	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	257	ASP	-1	-0.743	-0.854	34.758	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	258	MET	0	-0.013	0.010	32.950	0.003	0.003	0.000	0.000	0.000	0.000
191	A	259	PRO	0	0.027	0.023	36.257	0.006	0.006	0.000	0.000	0.000	0.000
192	A	260	ALA	0	0.058	0.018	38.991	0.006	0.006	0.000	0.000	0.000	0.000
193	A	261	PHE	0	-0.014	-0.022	39.056	0.005	0.005	0.000	0.000	0.000	0.000
194	A	262	GLY	0	0.011	0.003	40.561	0.004	0.004	0.000	0.000	0.000	0.000
195	A	263	LEU	0	0.021	0.021	42.275	0.005	0.005	0.000	0.000	0.000	0.000
196	A	264	LEU	0	-0.013	-0.005	43.919	0.005	0.005	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.054	-0.027	44.353	0.005	0.005	0.000	0.000	0.000	0.000
198	A	266	ARG	1	0.822	0.888	46.338	0.075	0.075	0.000	0.000	0.000	0.000
199	A	267	LEU	0	0.022	-0.001	48.269	0.003	0.003	0.000	0.000	0.000	0.000
200	A	268	LYS	1	0.879	0.934	46.639	0.094	0.094	0.000	0.000	0.000	0.000
201	A	269	SER	0	-0.076	-0.031	50.591	0.003	0.003	0.000	0.000	0.000	0.000
202	A	270	ILE	0	-0.050	-0.014	52.244	0.002	0.002	0.000	0.000	0.000	0.000
203	A	271	GLY	0	-0.007	0.005	54.707	0.003	0.003	0.000	0.000	0.000	0.000
204	A	272	VAL	0	-0.020	-0.001	52.863	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.008	-0.003	52.856	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	274	VAL	0	-0.034	0.008	47.775	0.000	0.000	0.000	0.000	0.000	0.000
207	A	275	PRO	0	0.003	0.000	50.121	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	276	GLU	-1	-0.922	-0.983	51.526	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.020	0.002	54.923	0.002	0.002	0.000	0.000	0.000	0.000
210	A	278	VAL	0	0.026	0.015	49.668	0.001	0.001	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.019	-0.001	48.228	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	280	VAL	0	-0.008	-0.005	43.383	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	VAL	0	0.008	0.017	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	282	GLY	0	0.024	0.021	38.366	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	PHE	0	0.015	-0.018	31.251	0.000	0.000	0.000	0.000	0.000	0.000
216	A	284	GLY	0	0.012	-0.003	31.446	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	285	ASN	0	0.013	0.023	31.129	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	286	PHE	0	-0.006	-0.017	29.047	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	287	GLU	-1	-0.793	-0.876	31.404	-0.196	-0.196	0.000	0.000	0.000	0.000
220	A	288	VAL	0	0.010	0.002	33.752	0.007	0.007	0.000	0.000	0.000	0.000
221	A	289	SER	0	-0.028	-0.031	35.552	0.010	0.010	0.000	0.000	0.000	0.000
222	A	290	ARG	1	0.810	0.892	32.343	0.184	0.184	0.000	0.000	0.000	0.000
223	A	291	PHE	0	-0.024	-0.006	35.306	0.002	0.002	0.000	0.000	0.000	0.000
224	A	292	ALA	0	-0.037	0.008	40.438	0.004	0.004	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.003	0.012	42.508	0.002	0.002	0.000	0.000	0.000	0.000
226	A	294	PRO	0	0.053	0.021	46.318	0.002	0.002	0.000	0.000	0.000	0.000
227	A	295	GLU	-1	-0.859	-0.942	40.901	-0.121	-0.121	0.000	0.000	0.000	0.000
228	A	296	ILE	0	-0.035	-0.021	39.905	0.004	0.004	0.000	0.000	0.000	0.000
229	A	297	SER	0	0.009	0.015	40.131	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	298	THR	0	-0.024	-0.057	36.128	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	299	VAL	0	0.010	0.016	33.470	0.004	0.004	0.000	0.000	0.000	0.000
232	A	300	ARG	1	0.852	0.914	31.961	0.139	0.139	0.000	0.000	0.000	0.000
233	A	301	VAL	0	-0.013	-0.008	27.845	0.003	0.003	0.000	0.000	0.000	0.000
234	A	302	ASP	-1	-0.810	-0.911	25.258	-0.271	-0.271	0.000	0.000	0.000	0.000
235	A	303	PRO	0	-0.019	-0.020	23.199	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	304	ILE	0	0.026	0.033	21.357	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	305	ALA	0	0.024	0.003	20.458	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	306	ILE	0	0.004	0.006	19.927	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.020	0.025	17.080	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	308	ARG	1	0.925	0.951	15.889	0.253	0.253	0.000	0.000	0.000	0.000
241	A	309	GLU	-1	-0.782	-0.875	16.331	-0.328	-0.328	0.000	0.000	0.000	0.000
242	A	310	THR	0	-0.027	-0.021	13.617	0.037	0.037	0.000	0.000	0.000	0.000
243	A	311	GLY	0	0.057	0.021	11.802	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	312	SER	0	-0.017	-0.025	11.963	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	313	LEU	0	-0.113	-0.051	14.274	0.062	0.062	0.000	0.000	0.000	0.000
246	A	314	ILE	0	0.009	-0.002	8.394	0.074	0.074	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.041	0.024	8.071	0.100	0.100	0.000	0.000	0.000	0.000
248	A	316	ARG	1	0.829	0.896	10.802	0.408	0.408	0.000	0.000	0.000	0.000
249	A	317	LEU	0	-0.084	-0.033	12.390	0.068	0.068	0.000	0.000	0.000	0.000
250	A	318	LEU	0	-0.061	-0.026	6.207	0.035	0.035	0.000	0.000	0.000	0.000
251	A	319	ASP	-1	-0.982	-0.964	10.048	0.295	0.295	0.000	0.000	0.000	0.000
252	A	328	ALA	0	0.002	0.001	20.419	0.001	0.001	0.000	0.000	0.000	0.000
253	A	329	GLN	0	-0.041	-0.022	19.312	0.001	0.001	0.000	0.000	0.000	0.000
254	A	330	HIS	0	0.072	0.059	20.820	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	331	ILE	0	0.049	0.030	19.072	0.014	0.014	0.000	0.000	0.000	0.000
256	A	332	THR	0	0.003	-0.004	23.074	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	333	LEU	0	-0.018	0.000	22.731	0.002	0.002	0.000	0.000	0.000	0.000
258	A	334	PRO	0	-0.005	-0.017	27.065	0.000	0.000	0.000	0.000	0.000	0.000
259	A	335	PRO	0	-0.026	-0.002	30.378	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	336	VAL	0	-0.029	-0.008	32.130	0.010	0.010	0.000	0.000	0.000	0.000
261	A	337	LEU	0	-0.013	0.000	35.266	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	338	GLU	-1	-0.826	-0.875	36.575	-0.134	-0.134	0.000	0.000	0.000	0.000
263	A	339	PHE	0	0.036	0.000	39.518	0.001	0.001	0.000	0.000	0.000	0.000
264	A	340	ARG	1	0.835	0.896	36.456	0.132	0.132	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.082	0.025	44.506	0.001	0.001	0.000	0.000	0.000	0.000
266	A	342	SER	0	-0.039	-0.017	44.572	0.002	0.002	0.000	0.000	0.000	0.000
267	A	343	LEU	0	-0.006	-0.002	45.425	0.002	0.002	0.000	0.000	0.000	0.000
268	A	344	LYS	1	0.883	0.927	48.109	0.062	0.062	0.000	0.000	0.000	0.000
269	A	345	ASN	0	-0.042	-0.030	51.278	0.001	0.001	0.000	0.000	0.000	0.000
270	A	346	GLU	-1	-0.841	-0.885	47.268	-0.084	-0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:GLY)