FMO DATABASE

FMODB ID: YZ3Y2

Calculation Name: 4AB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXG8

Base Structure: X-ray

Registration Date: 2023-09-20

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2547639.574343
FMO2-HF: Nuclear repulsion	2461973.152167
FMO2-HF: Total energy	-85666.422175
FMO2-MP2: Total energy	-85914.202739

3D Structure Molmil

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:92:GLY)

Summations of interaction energy for fragment #1(A:92: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.
-11.683	-6.598	6.778	-6.674	-5.19	-0.042

Interaction energy analysis for fragmet #1(A:92:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

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	94	ALA	0	-0.058	-0.032	3.854	-1.057	0.091	-0.008	-0.556	-0.584	0.001
4	A	95	GLY	0	0.023	0.020	4.090	0.992	1.110	-0.001	-0.022	-0.095	0.000
5	A	96	GLU	-1	-0.916	-0.958	3.985	-2.627	-2.420	0.001	-0.044	-0.164	0.000
6	A	97	LEU	0	-0.030	-0.014	6.536	0.345	0.345	0.000	0.000	0.000	0.000
7	A	98	ARG	1	0.834	0.909	9.586	1.031	1.031	0.000	0.000	0.000	0.000
8	A	99	ILE	0	-0.004	-0.024	11.618	0.069	0.069	0.000	0.000	0.000	0.000
9	A	100	ALA	0	0.010	0.018	14.843	0.017	0.017	0.000	0.000	0.000	0.000
10	A	101	VAL	0	-0.005	-0.015	18.077	0.025	0.025	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.756	-0.859	20.966	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	103	CYS	0	-0.041	0.004	23.289	0.025	0.025	0.000	0.000	0.000	0.000
13	A	104	HIS	0	0.028	-0.017	24.756	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	105	THR	0	-0.016	-0.013	26.144	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	107	PHE	0	0.031	0.010	19.639	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	108	ASP	-1	-0.900	-0.950	22.424	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	109	TRP	0	0.044	0.010	21.108	0.005	0.005	0.000	0.000	0.000	0.000
18	A	110	LEU	0	-0.018	-0.006	17.722	0.002	0.002	0.000	0.000	0.000	0.000
19	A	111	MET	0	-0.009	0.001	17.389	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	112	PRO	0	-0.019	-0.016	17.772	0.009	0.009	0.000	0.000	0.000	0.000
21	A	113	ALA	0	0.019	0.024	18.219	0.017	0.017	0.000	0.000	0.000	0.000
22	A	114	MET	0	0.005	-0.006	12.548	0.011	0.011	0.000	0.000	0.000	0.000
23	A	115	GLY	0	-0.071	-0.035	13.348	0.021	0.021	0.000	0.000	0.000	0.000
24	A	116	GLU	-1	-0.851	-0.900	15.355	0.038	0.038	0.000	0.000	0.000	0.000
25	A	117	PHE	0	0.025	0.001	8.925	0.050	0.050	0.000	0.000	0.000	0.000
26	A	118	ARG	1	0.974	0.985	8.959	0.029	0.029	0.000	0.000	0.000	0.000
27	A	119	PRO	0	-0.037	-0.019	9.462	0.097	0.097	0.000	0.000	0.000	0.000
28	A	120	MET	0	-0.020	0.000	11.413	0.085	0.085	0.000	0.000	0.000	0.000
29	A	121	TRP	0	-0.040	-0.030	8.236	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	122	PRO	0	-0.009	-0.008	6.570	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	123	GLN	0	-0.052	-0.028	2.673	2.457	3.755	0.644	-0.717	-1.224	-0.001
32	A	124	VAL	0	-0.019	0.008	2.788	-2.652	-2.294	0.905	-0.627	-0.637	-0.008
33	A	125	GLU	-1	-0.894	-0.945	2.070	-9.040	-7.067	5.238	-4.689	-2.523	-0.034
34	A	126	LEU	0	-0.066	-0.036	4.499	0.096	0.079	-0.001	-0.019	0.037	0.000
35	A	127	ASP	-1	-0.866	-0.939	8.309	-0.645	-0.645	0.000	0.000	0.000	0.000
36	A	128	ILE	0	-0.068	-0.025	10.978	0.051	0.051	0.000	0.000	0.000	0.000
37	A	129	VAL	0	0.007	0.006	14.219	0.008	0.008	0.000	0.000	0.000	0.000
38	A	130	SER	0	-0.053	-0.062	16.726	0.032	0.032	0.000	0.000	0.000	0.000
39	A	131	GLY	0	0.013	0.014	20.241	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	132	PHE	0	-0.051	-0.047	19.485	0.006	0.006	0.000	0.000	0.000	0.000
41	A	133	GLN	0	-0.074	-0.048	24.839	0.017	0.017	0.000	0.000	0.000	0.000
42	A	134	ALA	0	-0.018	-0.011	26.244	0.012	0.012	0.000	0.000	0.000	0.000
43	A	135	ASP	-1	-0.794	-0.925	25.590	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	136	PRO	0	-0.019	-0.003	21.104	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	137	VAL	0	0.038	0.022	21.245	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	138	GLY	0	0.013	0.009	22.541	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	139	LEU	0	-0.022	-0.025	18.540	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	140	LEU	0	0.004	0.029	17.466	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	141	LEU	0	0.009	0.006	18.843	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	142	GLN	0	-0.055	-0.030	20.475	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	143	HIS	0	-0.009	0.007	15.663	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	144	ARG	1	0.838	0.925	14.906	0.261	0.261	0.000	0.000	0.000	0.000
53	A	145	ALA	0	0.015	0.006	14.143	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	146	ASP	-1	-0.772	-0.839	10.929	-0.895	-0.895	0.000	0.000	0.000	0.000
55	A	147	LEU	0	-0.003	-0.006	13.937	0.051	0.051	0.000	0.000	0.000	0.000
56	A	148	ALA	0	0.005	0.011	16.291	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	149	ILE	0	-0.027	0.005	19.396	0.021	0.021	0.000	0.000	0.000	0.000
58	A	150	VAL	0	-0.009	-0.012	21.933	0.003	0.003	0.000	0.000	0.000	0.000
59	A	151	SER	0	0.035	0.002	25.390	0.005	0.005	0.000	0.000	0.000	0.000
60	A	152	GLU	-1	-0.909	-0.950	28.654	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	153	ALA	0	-0.016	0.000	28.346	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	154	GLU	-1	-0.898	-0.933	29.328	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	155	LYS	1	0.937	0.947	29.622	0.094	0.094	0.000	0.000	0.000	0.000
64	A	156	GLN	0	0.019	-0.002	27.194	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	157	ASN	0	-0.060	-0.037	28.205	0.000	0.000	0.000	0.000	0.000	0.000
66	A	158	GLY	0	0.029	0.015	24.906	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	159	ILE	0	0.009	0.033	22.008	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	160	SER	0	-0.013	-0.005	22.040	0.018	0.018	0.000	0.000	0.000	0.000
69	A	161	PHE	0	0.009	0.006	22.797	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	162	GLN	0	0.038	0.021	20.920	0.023	0.023	0.000	0.000	0.000	0.000
71	A	163	PRO	0	0.008	0.015	24.508	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	164	LEU	0	-0.030	-0.005	21.855	0.000	0.000	0.000	0.000	0.000	0.000
73	A	165	PHE	0	0.041	-0.004	25.182	0.010	0.010	0.000	0.000	0.000	0.000
74	A	166	ALA	0	-0.004	0.011	29.301	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	167	TYR	0	0.063	0.020	29.102	0.004	0.004	0.000	0.000	0.000	0.000
76	A	168	GLU	-1	-0.872	-0.922	34.357	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	169	MET	0	-0.067	-0.029	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	170	VAL	0	0.011	0.008	37.546	0.002	0.002	0.000	0.000	0.000	0.000
79	A	171	GLY	0	0.029	0.014	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	172	ILE	0	-0.032	-0.020	39.208	0.003	0.003	0.000	0.000	0.000	0.000
81	A	173	CYS	0	-0.023	-0.019	42.975	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	174	ALA	0	0.032	0.017	46.021	0.001	0.001	0.000	0.000	0.000	0.000
83	A	175	PRO	0	0.038	0.007	47.389	0.000	0.000	0.000	0.000	0.000	0.000
84	A	176	ASP	-1	-0.909	-0.943	50.143	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	177	HIS	0	-0.114	-0.058	49.517	0.001	0.001	0.000	0.000	0.000	0.000
86	A	178	PRO	0	0.031	-0.007	52.043	0.001	0.001	0.000	0.000	0.000	0.000
87	A	179	LEU	0	0.034	0.015	48.992	0.001	0.001	0.000	0.000	0.000	0.000
88	A	180	ALA	0	0.019	0.023	50.570	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	181	ALA	0	-0.034	-0.006	51.521	0.001	0.001	0.000	0.000	0.000	0.000
90	A	182	LYS	1	0.794	0.892	52.084	0.035	0.035	0.000	0.000	0.000	0.000
91	A	183	ASN	0	0.014	-0.007	50.978	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	184	VAL	0	0.011	0.007	48.456	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	185	TRP	0	-0.060	-0.035	44.602	0.000	0.000	0.000	0.000	0.000	0.000
94	A	186	THR	0	0.008	-0.022	47.906	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	187	ALA	0	0.058	0.010	47.448	0.000	0.000	0.000	0.000	0.000	0.000
96	A	188	GLU	-1	-0.781	-0.898	48.434	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.806	-0.852	50.020	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	190	PHE	0	0.005	-0.014	43.629	0.000	0.000	0.000	0.000	0.000	0.000
99	A	191	ILE	0	-0.056	-0.012	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	192	GLY	0	-0.019	-0.004	50.773	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.857	-0.930	47.845	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	194	THR	0	-0.020	0.000	44.339	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	195	LEU	0	-0.010	-0.014	40.716	0.001	0.001	0.000	0.000	0.000	0.000
104	A	196	ILE	0	-0.045	-0.039	38.221	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	197	THR	0	-0.009	-0.001	35.919	0.001	0.001	0.000	0.000	0.000	0.000
106	A	198	TYR	0	0.039	-0.001	30.987	0.003	0.003	0.000	0.000	0.000	0.000
107	A	199	PRO	0	-0.066	-0.022	31.080	0.003	0.003	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.037	0.024	29.091	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	201	PRO	0	0.016	0.010	31.200	0.008	0.008	0.000	0.000	0.000	0.000
110	A	202	ASP	-1	-0.761	-0.898	33.960	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	203	GLU	-1	-0.896	-0.922	32.702	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	204	MET	0	-0.031	-0.015	27.099	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	205	LEU	0	-0.051	-0.021	31.738	0.002	0.002	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.735	-0.855	34.393	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	207	LEU	0	-0.012	0.006	35.964	0.003	0.003	0.000	0.000	0.000	0.000
116	A	208	PRO	0	0.010	-0.016	37.753	0.003	0.003	0.000	0.000	0.000	0.000
117	A	209	LYS	1	0.864	0.940	32.857	0.115	0.115	0.000	0.000	0.000	0.000
118	A	210	LYS	1	0.841	0.908	34.896	0.089	0.089	0.000	0.000	0.000	0.000
119	A	211	ILE	0	-0.049	-0.022	40.396	0.004	0.004	0.000	0.000	0.000	0.000
120	A	212	LEU	0	-0.052	-0.020	42.800	0.003	0.003	0.000	0.000	0.000	0.000
121	A	213	ILE	0	0.039	0.027	40.863	0.003	0.003	0.000	0.000	0.000	0.000
122	A	214	PRO	0	-0.015	-0.002	42.875	0.002	0.002	0.000	0.000	0.000	0.000
123	A	215	LYS	1	0.815	0.898	45.811	0.049	0.049	0.000	0.000	0.000	0.000
124	A	216	ASN	0	-0.057	-0.030	47.606	0.001	0.001	0.000	0.000	0.000	0.000
125	A	217	ILE	0	-0.045	-0.015	47.025	0.002	0.002	0.000	0.000	0.000	0.000
126	A	218	ASN	0	0.029	0.017	44.283	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	219	PRO	0	0.027	0.037	44.340	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	PRO	0	0.014	0.007	45.172	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	221	ARG	1	0.819	0.893	40.160	0.068	0.068	0.000	0.000	0.000	0.000
130	A	222	ARG	1	0.932	0.964	40.674	0.050	0.050	0.000	0.000	0.000	0.000
131	A	223	HIS	0	-0.013	-0.011	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	224	SER	0	-0.030	-0.025	34.609	0.004	0.004	0.000	0.000	0.000	0.000
133	A	225	GLU	-1	-0.765	-0.884	29.181	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	226	LEU	0	-0.037	-0.010	29.043	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	227	THR	0	0.128	0.052	30.527	0.002	0.002	0.000	0.000	0.000	0.000
136	A	228	ILE	0	0.038	0.020	32.441	0.004	0.004	0.000	0.000	0.000	0.000
137	A	229	ALA	0	-0.011	0.001	34.761	0.004	0.004	0.000	0.000	0.000	0.000
138	A	230	ILE	0	0.010	0.009	34.316	0.003	0.003	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.015	0.009	36.166	0.003	0.003	0.000	0.000	0.000	0.000
140	A	232	GLN	0	0.023	0.014	39.162	0.004	0.004	0.000	0.000	0.000	0.000
141	A	233	LEU	0	-0.034	-0.001	39.412	0.003	0.003	0.000	0.000	0.000	0.000
142	A	234	VAL	0	-0.003	0.008	41.101	0.002	0.002	0.000	0.000	0.000	0.000
143	A	235	ALA	0	0.029	0.011	43.273	0.002	0.002	0.000	0.000	0.000	0.000
144	A	236	SER	0	-0.062	-0.023	44.916	0.003	0.003	0.000	0.000	0.000	0.000
145	A	237	ARG	1	0.877	0.930	47.073	0.028	0.028	0.000	0.000	0.000	0.000
146	A	238	ARG	1	0.817	0.908	44.789	0.032	0.032	0.000	0.000	0.000	0.000
147	A	239	GLY	0	0.041	0.022	44.913	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	240	ILE	0	0.000	0.013	44.194	0.002	0.002	0.000	0.000	0.000	0.000
149	A	241	ALA	0	0.011	0.006	38.736	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	242	ALA	0	0.004	0.009	38.659	0.003	0.003	0.000	0.000	0.000	0.000
151	A	243	LEU	0	-0.023	-0.015	33.695	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	244	PRO	0	0.074	0.036	31.457	0.003	0.003	0.000	0.000	0.000	0.000
153	A	245	TYR	0	-0.027	-0.014	34.628	0.004	0.004	0.000	0.000	0.000	0.000
154	A	246	TRP	0	0.024	0.004	28.429	0.005	0.005	0.000	0.000	0.000	0.000
155	A	247	THR	0	-0.012	-0.006	31.256	0.003	0.003	0.000	0.000	0.000	0.000
156	A	248	VAL	0	-0.004	-0.013	33.389	0.004	0.004	0.000	0.000	0.000	0.000
157	A	249	MET	0	0.018	0.027	36.151	0.003	0.003	0.000	0.000	0.000	0.000
158	A	250	PRO	0	0.050	0.020	34.117	0.003	0.003	0.000	0.000	0.000	0.000
159	A	251	TYR	0	-0.024	-0.031	33.295	0.005	0.005	0.000	0.000	0.000	0.000
160	A	252	LEU	0	-0.043	-0.003	39.637	0.001	0.001	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.900	-0.953	38.976	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	254	LYS	1	0.803	0.907	37.850	0.021	0.021	0.000	0.000	0.000	0.000
163	A	255	GLY	0	0.014	0.022	43.332	0.001	0.001	0.000	0.000	0.000	0.000
164	A	256	TYR	0	-0.053	-0.025	39.699	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	257	VAL	0	0.001	-0.006	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	258	VAL	0	-0.016	0.001	44.454	0.002	0.002	0.000	0.000	0.000	0.000
167	A	259	HIS	0	0.039	0.006	42.298	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.826	0.909	44.214	0.033	0.033	0.000	0.000	0.000	0.000
169	A	261	GLN	0	0.000	0.011	44.172	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	262	ILE	0	0.001	0.003	40.816	0.001	0.001	0.000	0.000	0.000	0.000
171	A	263	THR	0	-0.001	-0.018	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	264	ALA	0	-0.033	-0.025	46.927	0.001	0.001	0.000	0.000	0.000	0.000
173	A	265	ASP	-1	-0.907	-0.951	45.515	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	266	GLY	0	-0.001	0.020	43.413	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.032	-0.017	37.609	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	268	GLN	0	0.032	0.028	35.688	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	269	SER	0	-0.032	-0.036	31.985	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	270	LYS	1	0.886	0.928	31.631	0.083	0.083	0.000	0.000	0.000	0.000
179	A	271	LEU	0	0.031	0.019	25.699	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	272	TYR	0	0.021	-0.005	25.465	0.010	0.010	0.000	0.000	0.000	0.000
181	A	273	ALA	0	0.016	0.019	19.913	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	274	ALA	0	-0.016	-0.015	21.189	0.010	0.010	0.000	0.000	0.000	0.000
183	A	275	ILE	0	0.040	0.013	17.125	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	276	ARG	1	0.836	0.907	13.774	0.584	0.584	0.000	0.000	0.000	0.000
185	A	277	THR	0	-0.046	-0.046	19.482	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.878	-0.952	17.582	-0.381	-0.381	0.000	0.000	0.000	0.000
187	A	279	ASP	-1	-0.790	-0.871	14.961	-0.588	-0.588	0.000	0.000	0.000	0.000
188	A	280	THR	0	-0.049	-0.029	16.842	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	281	ASP	-1	-0.886	-0.937	18.504	-0.182	-0.182	0.000	0.000	0.000	0.000
190	A	282	LYS	1	0.806	0.903	11.315	0.706	0.706	0.000	0.000	0.000	0.000
191	A	283	SER	0	0.018	-0.003	13.938	0.015	0.015	0.000	0.000	0.000	0.000
192	A	284	TYR	0	0.016	-0.008	9.241	0.061	0.061	0.000	0.000	0.000	0.000
193	A	285	LEU	0	0.024	0.030	12.325	0.020	0.020	0.000	0.000	0.000	0.000
194	A	286	ASN	0	-0.011	-0.013	14.489	0.053	0.053	0.000	0.000	0.000	0.000
195	A	287	ASN	0	-0.028	-0.017	14.696	0.032	0.032	0.000	0.000	0.000	0.000
196	A	288	PHE	0	0.057	0.023	13.973	0.024	0.024	0.000	0.000	0.000	0.000
197	A	289	CYS	0	-0.033	-0.015	15.918	0.019	0.019	0.000	0.000	0.000	0.000
198	A	290	GLN	0	-0.083	-0.047	19.076	0.007	0.007	0.000	0.000	0.000	0.000
199	A	291	ILE	0	0.035	0.040	15.559	0.013	0.013	0.000	0.000	0.000	0.000
200	A	292	ILE	0	-0.009	-0.007	18.439	0.014	0.014	0.000	0.000	0.000	0.000
201	A	293	ARG	1	0.809	0.893	21.252	0.133	0.133	0.000	0.000	0.000	0.000
202	A	294	GLU	-1	-0.894	-0.939	22.565	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	295	ARG	1	0.859	0.912	20.042	0.026	0.026	0.000	0.000	0.000	0.000
204	A	296	GLY	0	0.028	0.013	24.217	0.005	0.005	0.000	0.000	0.000	0.000
205	A	297	PHE	0	-0.040	-0.036	26.568	0.004	0.004	0.000	0.000	0.000	0.000
206	A	298	ALA	0	-0.053	-0.005	27.380	0.005	0.005	0.000	0.000	0.000	0.000
207	A	299	ASP	-1	-0.974	-0.976	27.237	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	300	LEU	0	-0.045	-0.019	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	301	PRO	0	-0.022	-0.009	31.100	0.000	0.000	0.000	0.000	0.000	0.000
210	A	302	GLY	0	0.001	-0.022	34.754	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	303	LEU	0	-0.042	0.001	29.011	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	304	SER	0	-0.041	-0.023	33.394	0.004	0.004	0.000	0.000	0.000	0.000
213	A	305	GLU	-1	-0.914	-0.961	31.803	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	306	LEU	0	-0.082	-0.028	29.509	0.002	0.002	0.000	0.000	0.000	0.000
215	A	307	GLU	-1	-0.977	-0.984	31.446	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLY)