FMO DATABASE

FMODB ID: MNLYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3630998.00846
FMO2-HF: Nuclear repulsion	3526947.627601
FMO2-HF: Total energy	-104050.380859
FMO2-MP2: Total energy	-104356.538615

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.
-1.82	2.198	1.435	-2.256	-3.197	-0.002

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 : 0.070 / q_NPA : 0.043

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	0.022	0.027	3.787	-0.102	2.153	-0.022	-1.278	-0.955	0.005
4	A	72	GLY	0	0.039	0.007	6.977	0.026	0.026	0.000	0.000	0.000	0.000
5	A	73	LEU	0	-0.021	-0.011	10.093	0.106	0.106	0.000	0.000	0.000	0.000
6	A	74	LEU	0	-0.019	0.004	13.433	0.031	0.031	0.000	0.000	0.000	0.000
7	A	75	LEU	0	0.026	0.003	16.669	0.021	0.021	0.000	0.000	0.000	0.000
8	A	76	PRO	0	0.019	0.032	19.692	0.008	0.008	0.000	0.000	0.000	0.000
9	A	77	SER	0	0.002	-0.017	22.786	0.023	0.023	0.000	0.000	0.000	0.000
10	A	78	LEU	0	0.018	0.010	19.890	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	79	ASN	0	-0.003	0.003	23.470	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	80	ASN	0	0.040	0.010	24.733	0.014	0.014	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.058	0.036	24.421	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	82	HIS	1	0.861	0.946	24.458	0.230	0.230	0.000	0.000	0.000	0.000
15	A	83	PHE	0	0.038	0.032	20.732	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	84	ALA	0	0.031	0.025	19.770	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	85	GLN	0	0.041	-0.006	19.960	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	86	THR	0	-0.039	-0.022	17.519	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	87	ALA	0	0.041	0.012	15.758	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	88	GLN	0	-0.012	0.020	15.179	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	89	SER	0	0.016	-0.005	16.048	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	90	LEU	0	-0.036	-0.011	12.031	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	91	THR	0	-0.014	-0.036	11.321	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	92	ASP	-1	-0.896	-0.932	11.276	-0.825	-0.825	0.000	0.000	0.000	0.000
25	A	93	VAL	0	-0.081	-0.046	12.369	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.018	-0.016	7.691	0.068	0.068	0.000	0.000	0.000	0.000
27	A	95	GLU	-1	-0.915	-0.946	7.618	-1.785	-1.785	0.000	0.000	0.000	0.000
28	A	96	GLN	0	-0.100	-0.038	8.853	0.103	0.103	0.000	0.000	0.000	0.000
29	A	97	GLY	0	-0.009	-0.010	8.512	0.242	0.242	0.000	0.000	0.000	0.000
30	A	98	GLY	0	-0.034	-0.007	5.542	0.198	0.198	0.000	0.000	0.000	0.000
31	A	99	LEU	0	-0.063	-0.027	2.255	-3.054	-2.254	1.081	-0.536	-1.345	-0.005
32	A	100	GLN	0	0.040	0.015	4.221	1.408	1.729	-0.001	-0.070	-0.250	0.000
33	A	101	LEU	0	-0.002	0.002	6.166	-0.362	-0.362	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.028	-0.011	7.366	0.254	0.254	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.018	-0.001	10.175	0.092	0.092	0.000	0.000	0.000	0.000
36	A	104	GLY	0	0.005	0.002	13.661	0.059	0.059	0.000	0.000	0.000	0.000
37	A	105	TYR	0	-0.017	-0.012	16.063	0.006	0.006	0.000	0.000	0.000	0.000
38	A	106	THR	0	0.056	-0.004	19.736	0.030	0.030	0.000	0.000	0.000	0.000
39	A	107	ALA	0	-0.026	-0.007	22.076	0.029	0.029	0.000	0.000	0.000	0.000
40	A	108	TYR	0	0.031	-0.007	25.004	0.005	0.005	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.012	0.013	25.761	0.012	0.012	0.000	0.000	0.000	0.000
42	A	110	PRO	0	0.080	0.030	24.656	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	111	GLU	-1	-0.825	-0.904	24.446	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	112	ARG	1	0.891	0.947	21.616	0.181	0.181	0.000	0.000	0.000	0.000
45	A	113	GLU	-1	-0.831	-0.910	20.103	-0.239	-0.239	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.819	-0.870	19.528	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	115	GLN	0	-0.025	-0.023	19.924	0.000	0.000	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.024	-0.012	16.478	0.004	0.004	0.000	0.000	0.000	0.000
49	A	117	VAL	0	0.007	0.009	15.324	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	118	GLU	-1	-0.850	-0.894	15.170	0.048	0.048	0.000	0.000	0.000	0.000
51	A	119	THR	0	-0.037	-0.026	15.156	0.020	0.020	0.000	0.000	0.000	0.000
52	A	120	MET	0	-0.043	-0.009	10.434	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	121	LEU	0	0.045	0.014	10.371	0.014	0.014	0.000	0.000	0.000	0.000
54	A	122	ARG	1	0.796	0.875	11.193	0.015	0.015	0.000	0.000	0.000	0.000
55	A	123	ARG	1	0.893	0.955	8.196	0.265	0.265	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.816	0.904	6.220	-0.856	-0.856	0.000	0.000	0.000	0.000
57	A	125	PRO	0	0.004	0.027	5.433	0.417	0.417	0.000	0.000	0.000	0.000
58	A	126	GLU	-1	-0.820	-0.923	2.718	1.949	2.591	0.377	-0.372	-0.647	-0.002
59	A	127	ALA	0	-0.012	-0.014	5.503	0.197	0.197	0.000	0.000	0.000	0.000
60	A	128	MET	0	-0.018	-0.005	8.771	-0.242	-0.242	0.000	0.000	0.000	0.000
61	A	129	VAL	0	0.019	0.007	11.551	0.087	0.087	0.000	0.000	0.000	0.000
62	A	130	LEU	0	-0.018	-0.013	14.081	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	131	SER	0	-0.038	-0.036	17.417	0.020	0.020	0.000	0.000	0.000	0.000
64	A	132	TYR	0	-0.043	-0.020	20.333	0.020	0.020	0.000	0.000	0.000	0.000
65	A	133	ASP	-1	-0.778	-0.867	23.085	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	134	GLY	0	0.056	0.046	25.531	0.013	0.013	0.000	0.000	0.000	0.000
67	A	135	HIS	1	0.731	0.823	21.137	0.186	0.186	0.000	0.000	0.000	0.000
68	A	136	THR	0	0.055	0.003	24.993	0.008	0.008	0.000	0.000	0.000	0.000
69	A	137	GLU	-1	-0.848	-0.947	25.360	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	138	GLN	0	-0.015	-0.003	23.139	0.012	0.012	0.000	0.000	0.000	0.000
71	A	139	THR	0	0.004	-0.008	20.043	0.005	0.005	0.000	0.000	0.000	0.000
72	A	140	ILE	0	0.018	0.018	20.619	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	141	ARG	1	0.898	0.956	21.588	0.030	0.030	0.000	0.000	0.000	0.000
74	A	142	LEU	0	-0.063	-0.033	18.225	0.024	0.024	0.000	0.000	0.000	0.000
75	A	143	LEU	0	-0.002	-0.007	15.805	0.014	0.014	0.000	0.000	0.000	0.000
76	A	144	GLN	0	-0.010	-0.010	17.485	0.016	0.016	0.000	0.000	0.000	0.000
77	A	145	ARG	1	0.911	0.961	18.327	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	146	ALA	0	-0.026	0.010	13.701	0.045	0.045	0.000	0.000	0.000	0.000
79	A	147	SER	0	-0.030	-0.022	13.990	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	148	ILE	0	-0.012	0.004	8.734	0.076	0.076	0.000	0.000	0.000	0.000
81	A	149	PRO	0	-0.008	0.000	9.997	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	150	ILE	0	0.023	0.021	12.046	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	151	VAL	0	-0.011	-0.015	13.715	0.038	0.038	0.000	0.000	0.000	0.000
84	A	152	GLU	-1	-0.772	-0.855	16.285	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	153	ILE	0	0.020	-0.003	17.397	0.017	0.017	0.000	0.000	0.000	0.000
86	A	154	TRP	0	-0.024	-0.037	20.537	0.039	0.039	0.000	0.000	0.000	0.000
87	A	155	GLU	-1	-0.747	-0.871	23.848	-0.143	-0.143	0.000	0.000	0.000	0.000
88	A	156	LYS	1	0.784	0.916	24.551	0.177	0.177	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.011	0.013	23.747	0.013	0.013	0.000	0.000	0.000	0.000
90	A	158	ALA	0	-0.008	-0.008	27.039	0.005	0.005	0.000	0.000	0.000	0.000
91	A	159	HIS	0	-0.014	-0.016	27.638	0.009	0.009	0.000	0.000	0.000	0.000
92	A	160	PRO	0	-0.048	0.000	22.853	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	161	ILE	0	-0.001	-0.010	19.407	0.018	0.018	0.000	0.000	0.000	0.000
94	A	162	GLY	0	0.013	0.002	18.510	0.023	0.023	0.000	0.000	0.000	0.000
95	A	163	HIS	0	-0.011	0.008	15.967	0.006	0.006	0.000	0.000	0.000	0.000
96	A	164	THR	0	0.001	-0.031	19.229	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	165	VAL	0	0.007	0.006	18.220	0.009	0.009	0.000	0.000	0.000	0.000
98	A	166	GLY	0	0.030	0.012	21.195	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	167	PHE	0	-0.040	-0.019	24.347	0.014	0.014	0.000	0.000	0.000	0.000
100	A	168	SER	0	0.034	0.026	28.057	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	169	ASN	0	0.006	-0.031	28.092	0.002	0.002	0.000	0.000	0.000	0.000
102	A	170	GLU	-1	-0.771	-0.843	31.878	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.898	0.912	34.129	0.121	0.121	0.000	0.000	0.000	0.000
104	A	172	ALA	0	-0.015	0.003	33.218	0.003	0.003	0.000	0.000	0.000	0.000
105	A	173	ALA	0	0.030	0.017	35.304	0.003	0.003	0.000	0.000	0.000	0.000
106	A	174	TYR	0	-0.063	-0.034	37.717	0.004	0.004	0.000	0.000	0.000	0.000
107	A	175	ASP	-1	-0.827	-0.905	37.821	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	176	MET	0	-0.036	-0.010	39.027	0.005	0.005	0.000	0.000	0.000	0.000
109	A	177	THR	0	0.000	-0.017	40.840	0.004	0.004	0.000	0.000	0.000	0.000
110	A	178	ASN	0	0.021	0.002	42.858	0.007	0.007	0.000	0.000	0.000	0.000
111	A	179	ALA	0	-0.041	-0.011	43.329	0.004	0.004	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.004	-0.013	43.876	0.003	0.003	0.000	0.000	0.000	0.000
113	A	181	LEU	0	0.023	0.011	46.947	0.004	0.004	0.000	0.000	0.000	0.000
114	A	182	ALA	0	-0.055	-0.022	48.323	0.003	0.003	0.000	0.000	0.000	0.000
115	A	183	ARG	1	0.741	0.857	45.992	0.088	0.088	0.000	0.000	0.000	0.000
116	A	184	GLY	0	-0.018	0.000	50.991	0.001	0.001	0.000	0.000	0.000	0.000
117	A	185	PHE	0	-0.074	-0.019	49.882	0.001	0.001	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.960	0.966	51.655	0.053	0.053	0.000	0.000	0.000	0.000
119	A	187	LYS	1	0.773	0.877	52.058	0.054	0.054	0.000	0.000	0.000	0.000
120	A	188	ILE	0	0.054	0.019	46.016	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	189	VAL	0	0.018	0.017	46.595	0.002	0.002	0.000	0.000	0.000	0.000
122	A	190	PHE	0	-0.002	0.001	37.654	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	191	LEU	0	0.003	0.004	41.160	0.003	0.003	0.000	0.000	0.000	0.000
124	A	192	GLY	0	0.017	-0.021	38.600	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	193	GLU	-1	-0.821	-0.920	33.851	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	194	LYS	1	0.929	0.967	37.970	0.082	0.082	0.000	0.000	0.000	0.000
127	A	195	ASP	-1	-0.903	-0.963	36.302	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	196	ASP	-1	-0.780	-0.871	33.573	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	197	ASP	-1	-0.892	-0.928	33.546	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	198	TRP	0	-0.060	-0.042	30.021	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.043	-0.021	29.135	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	200	ARG	1	0.811	0.851	25.893	0.241	0.241	0.000	0.000	0.000	0.000
133	A	201	GLY	0	0.014	0.015	30.226	0.006	0.006	0.000	0.000	0.000	0.000
134	A	202	ALA	0	0.044	0.028	33.449	0.008	0.008	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.015	-0.003	32.336	0.008	0.008	0.000	0.000	0.000	0.000
136	A	204	ARG	1	0.815	0.892	29.923	0.176	0.176	0.000	0.000	0.000	0.000
137	A	205	ARG	1	0.793	0.892	35.904	0.104	0.104	0.000	0.000	0.000	0.000
138	A	206	ALA	0	-0.016	-0.009	37.246	0.006	0.006	0.000	0.000	0.000	0.000
139	A	207	GLY	0	0.016	0.011	37.915	0.005	0.005	0.000	0.000	0.000	0.000
140	A	208	PHE	0	-0.003	-0.007	39.168	0.004	0.004	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.798	0.882	41.920	0.077	0.077	0.000	0.000	0.000	0.000
142	A	210	ARG	1	0.709	0.829	38.872	0.088	0.088	0.000	0.000	0.000	0.000
143	A	211	ALA	0	0.039	0.018	43.270	0.004	0.004	0.000	0.000	0.000	0.000
144	A	212	MET	0	-0.021	0.006	44.960	0.003	0.003	0.000	0.000	0.000	0.000
145	A	213	ARG	1	0.932	0.969	43.378	0.069	0.069	0.000	0.000	0.000	0.000
146	A	214	GLU	-1	-0.841	-0.902	44.507	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	215	ALA	0	-0.027	0.004	48.809	0.002	0.002	0.000	0.000	0.000	0.000
148	A	216	GLY	0	-0.028	-0.006	51.039	0.002	0.002	0.000	0.000	0.000	0.000
149	A	217	LEU	0	-0.070	-0.031	50.963	0.002	0.002	0.000	0.000	0.000	0.000
150	A	218	ASN	0	0.029	0.004	51.584	0.000	0.000	0.000	0.000	0.000	0.000
151	A	219	PRO	0	-0.008	-0.008	46.671	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.902	-0.946	46.876	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	221	GLN	0	-0.025	-0.014	47.837	0.005	0.005	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.738	-0.855	42.929	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.036	0.033	44.706	0.003	0.003	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.806	0.885	40.500	0.077	0.077	0.000	0.000	0.000	0.000
157	A	225	LEU	0	-0.034	-0.029	41.092	0.006	0.006	0.000	0.000	0.000	0.000
158	A	226	GLY	0	0.058	0.031	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	227	ALA	0	0.018	0.007	34.527	0.005	0.005	0.000	0.000	0.000	0.000
160	A	228	PRO	0	-0.037	0.022	30.858	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	229	PRO	0	-0.109	-0.046	29.565	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	230	LEU	0	0.036	-0.008	32.012	0.003	0.003	0.000	0.000	0.000	0.000
163	A	231	SER	0	-0.037	-0.052	34.735	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	232	ILE	0	-0.020	-0.026	35.883	0.005	0.005	0.000	0.000	0.000	0.000
165	A	233	GLU	-1	-0.911	-0.958	38.490	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.789	-0.877	37.888	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	235	GLY	0	0.000	-0.006	40.435	0.005	0.005	0.000	0.000	0.000	0.000
168	A	236	VAL	0	-0.061	-0.028	42.133	0.005	0.005	0.000	0.000	0.000	0.000
169	A	237	ALA	0	0.004	0.005	44.143	0.005	0.005	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.013	-0.009	43.881	0.004	0.004	0.000	0.000	0.000	0.000
171	A	239	ALA	0	0.001	0.012	45.933	0.003	0.003	0.000	0.000	0.000	0.000
172	A	240	GLU	-1	-0.771	-0.883	48.588	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	241	LEU	0	-0.017	-0.003	46.530	0.003	0.003	0.000	0.000	0.000	0.000
174	A	242	ILE	0	0.017	0.000	45.627	0.002	0.002	0.000	0.000	0.000	0.000
175	A	243	LEU	0	-0.025	-0.008	50.082	0.002	0.002	0.000	0.000	0.000	0.000
176	A	244	GLN	0	-0.058	-0.025	53.276	0.004	0.004	0.000	0.000	0.000	0.000
177	A	245	GLU	-1	-0.906	-0.931	51.028	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	246	TYR	0	-0.059	-0.053	49.659	0.002	0.002	0.000	0.000	0.000	0.000
179	A	247	PRO	0	0.030	0.030	54.031	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	248	ASP	-1	-0.885	-0.925	56.546	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	249	THR	0	-0.093	-0.066	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	250	ASP	-1	-0.781	-0.890	51.807	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	251	CYS	0	-0.054	-0.022	47.198	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.039	0.033	44.262	0.001	0.001	0.000	0.000	0.000	0.000
185	A	253	PHE	0	-0.052	-0.015	38.243	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	254	CYS	0	-0.037	-0.011	39.603	0.002	0.002	0.000	0.000	0.000	0.000
187	A	255	VAL	0	0.033	0.029	34.375	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.021	-0.024	33.272	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	257	ASP	-1	-0.733	-0.847	34.695	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	258	MET	0	-0.013	0.015	32.755	0.003	0.003	0.000	0.000	0.000	0.000
191	A	259	PRO	0	0.014	0.018	36.064	0.006	0.006	0.000	0.000	0.000	0.000
192	A	260	ALA	0	0.059	0.021	38.801	0.007	0.007	0.000	0.000	0.000	0.000
193	A	261	PHE	0	-0.020	-0.020	38.915	0.006	0.006	0.000	0.000	0.000	0.000
194	A	262	GLY	0	0.023	0.011	40.417	0.005	0.005	0.000	0.000	0.000	0.000
195	A	263	LEU	0	0.014	0.007	42.134	0.005	0.005	0.000	0.000	0.000	0.000
196	A	264	LEU	0	0.003	0.000	43.872	0.005	0.005	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.053	-0.027	44.190	0.006	0.006	0.000	0.000	0.000	0.000
198	A	266	ARG	1	0.835	0.903	46.149	0.077	0.077	0.000	0.000	0.000	0.000
199	A	267	LEU	0	0.021	0.001	48.324	0.004	0.004	0.000	0.000	0.000	0.000
200	A	268	LYS	1	0.878	0.931	46.498	0.097	0.097	0.000	0.000	0.000	0.000
201	A	269	SER	0	-0.097	-0.034	50.387	0.003	0.003	0.000	0.000	0.000	0.000
202	A	270	ILE	0	-0.034	-0.025	52.101	0.003	0.003	0.000	0.000	0.000	0.000
203	A	271	GLY	0	-0.005	0.012	54.173	0.003	0.003	0.000	0.000	0.000	0.000
204	A	272	VAL	0	-0.037	-0.008	52.676	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.019	-0.004	52.927	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	274	VAL	0	-0.033	0.025	47.685	0.000	0.000	0.000	0.000	0.000	0.000
207	A	275	PRO	0	0.007	-0.013	49.908	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	276	GLU	-1	-0.927	-0.990	51.492	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.012	-0.005	54.694	0.002	0.002	0.000	0.000	0.000	0.000
210	A	278	VAL	0	0.031	0.013	49.457	0.001	0.001	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.018	0.005	48.102	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	280	VAL	0	0.001	0.001	43.103	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.006	0.015	40.648	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	282	GLY	0	0.032	0.022	38.342	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	PHE	0	0.020	-0.027	31.271	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	284	GLY	0	-0.010	-0.013	31.501	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	285	ASN	0	0.009	0.015	31.206	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	286	PHE	0	0.009	-0.022	28.750	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	287	GLU	-1	-0.806	-0.894	31.709	-0.200	-0.200	0.000	0.000	0.000	0.000
220	A	288	VAL	0	0.016	0.001	33.706	0.008	0.008	0.000	0.000	0.000	0.000
221	A	289	SER	0	-0.029	-0.025	35.662	0.010	0.010	0.000	0.000	0.000	0.000
222	A	290	ARG	1	0.836	0.914	31.913	0.194	0.194	0.000	0.000	0.000	0.000
223	A	291	PHE	0	-0.006	0.006	35.239	0.003	0.003	0.000	0.000	0.000	0.000
224	A	292	ALA	0	-0.044	0.004	40.346	0.005	0.005	0.000	0.000	0.000	0.000
225	A	293	SER	0	0.000	0.026	42.443	0.002	0.002	0.000	0.000	0.000	0.000
226	A	294	PRO	0	0.059	0.010	46.133	0.002	0.002	0.000	0.000	0.000	0.000
227	A	295	GLU	-1	-0.872	-0.941	40.993	-0.124	-0.124	0.000	0.000	0.000	0.000
228	A	296	ILE	0	-0.056	-0.040	39.944	0.004	0.004	0.000	0.000	0.000	0.000
229	A	297	SER	0	0.010	0.012	39.996	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	298	THR	0	-0.024	-0.042	36.171	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	299	VAL	0	0.003	0.019	33.427	0.004	0.004	0.000	0.000	0.000	0.000
232	A	300	ARG	1	0.862	0.914	31.999	0.150	0.150	0.000	0.000	0.000	0.000
233	A	301	VAL	0	-0.025	-0.008	27.939	0.001	0.001	0.000	0.000	0.000	0.000
234	A	302	ASP	-1	-0.832	-0.929	25.474	-0.278	-0.278	0.000	0.000	0.000	0.000
235	A	303	PRO	0	-0.012	-0.009	23.210	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	304	ILE	0	0.033	0.028	21.319	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	305	ALA	0	0.033	0.012	20.501	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	306	ILE	0	0.008	0.008	19.950	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.017	0.020	17.340	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	308	ARG	1	0.909	0.938	16.039	0.264	0.264	0.000	0.000	0.000	0.000
241	A	309	GLU	-1	-0.849	-0.916	16.522	-0.358	-0.358	0.000	0.000	0.000	0.000
242	A	310	THR	0	-0.041	-0.029	13.806	0.028	0.028	0.000	0.000	0.000	0.000
243	A	311	GLY	0	0.047	0.016	12.238	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	312	SER	0	-0.016	-0.028	12.251	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	313	LEU	0	-0.083	-0.044	14.436	0.055	0.055	0.000	0.000	0.000	0.000
246	A	314	ILE	0	-0.004	-0.006	8.724	0.073	0.073	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.038	0.018	7.904	0.079	0.079	0.000	0.000	0.000	0.000
248	A	316	ARG	1	0.905	0.965	10.977	0.424	0.424	0.000	0.000	0.000	0.000
249	A	317	LEU	0	-0.085	-0.045	12.405	0.081	0.081	0.000	0.000	0.000	0.000
250	A	318	LEU	0	-0.047	-0.014	6.423	0.035	0.035	0.000	0.000	0.000	0.000
251	A	319	ASP	-1	-0.989	-0.965	10.360	0.206	0.206	0.000	0.000	0.000	0.000
252	A	328	ALA	0	-0.022	-0.013	20.316	0.002	0.002	0.000	0.000	0.000	0.000
253	A	329	GLN	0	-0.029	-0.017	19.503	0.005	0.005	0.000	0.000	0.000	0.000
254	A	330	HIS	0	0.058	0.048	21.027	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	331	ILE	0	0.016	0.014	19.343	0.018	0.018	0.000	0.000	0.000	0.000
256	A	332	THR	0	-0.006	-0.017	23.315	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	333	LEU	0	-0.004	0.003	22.970	0.004	0.004	0.000	0.000	0.000	0.000
258	A	334	PRO	0	-0.021	-0.023	27.282	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	335	PRO	0	-0.019	-0.002	30.462	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	336	VAL	0	-0.004	0.008	32.248	0.010	0.010	0.000	0.000	0.000	0.000
261	A	337	LEU	0	-0.015	0.000	35.412	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	338	GLU	-1	-0.820	-0.884	36.530	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	339	PHE	0	0.024	-0.002	39.593	0.000	0.000	0.000	0.000	0.000	0.000
264	A	340	ARG	1	0.840	0.899	36.300	0.140	0.140	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.085	0.025	44.337	0.002	0.002	0.000	0.000	0.000	0.000
266	A	342	SER	0	-0.025	-0.002	44.438	0.002	0.002	0.000	0.000	0.000	0.000
267	A	343	LEU	0	-0.029	-0.011	45.383	0.002	0.002	0.000	0.000	0.000	0.000
268	A	344	LYS	1	0.911	0.949	47.901	0.065	0.065	0.000	0.000	0.000	0.000
269	A	345	ASN	0	-0.045	-0.035	51.173	0.001	0.001	0.000	0.000	0.000	0.000
270	A	346	GLU	-1	-0.837	-0.878	47.040	-0.087	-0.087	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:69:GLY)