FMO DATABASE

FMODB ID: L7LG9

Calculation Name: 1K1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K1B

Chain ID: A

ChEMBL ID:

UniProt ID: P20749

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	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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2454120.11798
FMO2-HF: Nuclear repulsion	2367908.793287
FMO2-HF: Total energy	-86211.324693
FMO2-MP2: Total energy	-86461.674856

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:125:GLU)

Summations of interaction energy for fragment #1(A:125: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.
1.277	3.405	0.002	-0.426	-1.702	0.001

Interaction energy analysis for fragmet #1(A:125:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.970 / q_NPA : -1.019

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	127	GLY	0	0.014	0.006	3.634	1.215	2.333	-0.025	-0.149	-0.943	0.001
4	A	128	ASP	-1	-0.940	-0.968	3.397	37.674	38.618	0.029	-0.217	-0.755	0.000
5	A	129	THR	0	-0.040	-0.021	4.049	-0.584	-0.578	-0.001	-0.059	0.054	0.000
6	A	130	PRO	0	0.044	0.010	5.501	-3.363	-3.363	0.000	0.000	0.000	0.000
7	A	131	LEU	0	-0.003	0.000	8.656	-2.132	-2.132	0.000	0.000	0.000	0.000
8	A	132	HIS	0	0.020	-0.006	9.401	-0.780	-0.780	0.000	0.000	0.000	0.000
9	A	133	ILE	0	-0.008	-0.001	10.773	-1.550	-1.550	0.000	0.000	0.000	0.000
10	A	134	ALA	0	-0.005	-0.001	12.595	-1.262	-1.262	0.000	0.000	0.000	0.000
11	A	135	VAL	0	-0.040	-0.022	14.437	-1.181	-1.181	0.000	0.000	0.000	0.000
12	A	136	VAL	0	0.028	0.019	15.677	-0.830	-0.830	0.000	0.000	0.000	0.000
13	A	137	GLN	0	-0.064	-0.026	15.808	-0.647	-0.647	0.000	0.000	0.000	0.000
14	A	138	GLY	0	0.007	0.010	18.650	-0.546	-0.546	0.000	0.000	0.000	0.000
15	A	139	ASN	0	-0.020	-0.008	18.040	-0.794	-0.794	0.000	0.000	0.000	0.000
16	A	140	LEU	0	0.054	0.021	18.745	0.543	0.543	0.000	0.000	0.000	0.000
17	A	141	PRO	0	0.012	-0.006	19.958	0.342	0.342	0.000	0.000	0.000	0.000
18	A	142	ALA	0	-0.019	-0.010	15.795	0.333	0.333	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.048	0.028	15.413	0.917	0.917	0.000	0.000	0.000	0.000
20	A	144	HIS	0	0.016	0.013	16.132	0.811	0.811	0.000	0.000	0.000	0.000
21	A	145	ARG	1	0.958	0.989	15.977	-15.864	-15.864	0.000	0.000	0.000	0.000
22	A	146	LEU	0	0.004	-0.002	10.409	0.550	0.550	0.000	0.000	0.000	0.000
23	A	147	VAL	0	0.032	0.022	13.052	0.841	0.841	0.000	0.000	0.000	0.000
24	A	148	ASN	0	-0.030	-0.026	15.211	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	149	LEU	0	-0.022	-0.011	12.018	0.060	0.060	0.000	0.000	0.000	0.000
26	A	150	PHE	0	-0.056	-0.037	7.265	1.560	1.560	0.000	0.000	0.000	0.000
27	A	151	GLN	0	0.032	0.024	12.049	0.070	0.070	0.000	0.000	0.000	0.000
28	A	152	GLN	0	-0.047	-0.017	15.510	-0.344	-0.344	0.000	0.000	0.000	0.000
29	A	153	GLY	0	-0.022	-0.002	11.962	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	154	GLY	0	-0.028	-0.014	12.394	0.864	0.864	0.000	0.000	0.000	0.000
31	A	155	ARG	1	0.880	0.944	4.633	-33.293	-33.233	-0.001	-0.001	-0.058	0.000
32	A	156	GLU	-1	-0.819	-0.918	10.918	16.070	16.070	0.000	0.000	0.000	0.000
33	A	157	LEU	0	-0.015	-0.013	10.949	1.420	1.420	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.822	-0.908	12.765	15.541	15.541	0.000	0.000	0.000	0.000
35	A	159	ILE	0	-0.074	-0.024	7.479	0.341	0.341	0.000	0.000	0.000	0.000
36	A	160	TYR	0	-0.043	-0.062	10.426	-0.529	-0.529	0.000	0.000	0.000	0.000
37	A	161	ASN	0	0.049	0.031	8.873	1.408	1.408	0.000	0.000	0.000	0.000
38	A	162	ASN	0	0.018	-0.011	8.571	-0.829	-0.829	0.000	0.000	0.000	0.000
39	A	163	LEU	0	-0.079	-0.024	11.737	-1.056	-1.056	0.000	0.000	0.000	0.000
40	A	164	ARG	1	0.866	0.938	13.468	-15.778	-15.778	0.000	0.000	0.000	0.000
41	A	165	GLN	0	0.075	0.040	13.790	-0.287	-0.287	0.000	0.000	0.000	0.000
42	A	166	THR	0	0.021	0.019	12.814	1.167	1.167	0.000	0.000	0.000	0.000
43	A	167	PRO	0	0.037	0.003	11.687	-0.699	-0.699	0.000	0.000	0.000	0.000
44	A	168	LEU	0	0.034	0.018	14.367	-0.714	-0.714	0.000	0.000	0.000	0.000
45	A	169	HIS	0	-0.001	-0.006	17.157	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	170	LEU	0	0.025	0.011	13.887	-0.518	-0.518	0.000	0.000	0.000	0.000
47	A	171	ALA	0	-0.017	0.009	17.915	-0.438	-0.438	0.000	0.000	0.000	0.000
48	A	172	VAL	0	-0.047	-0.019	19.970	-0.583	-0.583	0.000	0.000	0.000	0.000
49	A	173	ILE	0	-0.017	0.001	19.304	-0.321	-0.321	0.000	0.000	0.000	0.000
50	A	174	THR	0	-0.036	-0.024	19.860	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	175	THR	0	-0.084	-0.047	22.493	-0.536	-0.536	0.000	0.000	0.000	0.000
52	A	176	LEU	0	0.012	0.014	20.613	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	177	PRO	0	0.064	0.016	23.779	0.280	0.280	0.000	0.000	0.000	0.000
54	A	178	SER	0	-0.005	-0.015	25.310	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	179	VAL	0	0.025	0.007	18.971	0.131	0.131	0.000	0.000	0.000	0.000
56	A	180	VAL	0	0.004	0.009	21.121	0.335	0.335	0.000	0.000	0.000	0.000
57	A	181	ARG	1	0.838	0.914	22.808	-9.390	-9.390	0.000	0.000	0.000	0.000
58	A	182	LEU	0	-0.031	0.009	19.145	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.023	0.003	16.209	0.244	0.244	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.010	0.015	19.685	0.183	0.183	0.000	0.000	0.000	0.000
61	A	185	THR	0	-0.066	-0.042	22.351	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	186	ALA	0	-0.065	-0.024	18.918	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	187	GLY	0	0.013	0.000	19.611	0.448	0.448	0.000	0.000	0.000	0.000
64	A	188	ALA	0	-0.060	-0.015	17.582	0.219	0.219	0.000	0.000	0.000	0.000
65	A	189	SER	0	0.048	0.010	18.767	-0.936	-0.936	0.000	0.000	0.000	0.000
66	A	190	PRO	0	-0.013	-0.025	20.512	0.249	0.249	0.000	0.000	0.000	0.000
67	A	191	MET	0	0.004	0.023	22.857	-0.296	-0.296	0.000	0.000	0.000	0.000
68	A	192	ALA	0	0.008	0.028	17.859	0.016	0.016	0.000	0.000	0.000	0.000
69	A	193	LEU	0	-0.018	0.009	19.923	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	194	ASP	-1	-0.734	-0.874	18.332	13.489	13.489	0.000	0.000	0.000	0.000
71	A	195	ARG	1	0.880	0.947	18.420	-13.783	-13.783	0.000	0.000	0.000	0.000
72	A	196	HIS	0	-0.017	-0.017	19.939	-0.362	-0.362	0.000	0.000	0.000	0.000
73	A	197	GLY	0	0.025	-0.002	22.419	-0.527	-0.527	0.000	0.000	0.000	0.000
74	A	198	GLN	0	-0.022	-0.009	23.141	-0.647	-0.647	0.000	0.000	0.000	0.000
75	A	199	THR	0	0.045	0.005	22.481	0.476	0.476	0.000	0.000	0.000	0.000
76	A	200	ALA	0	0.035	0.000	22.178	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	201	ALA	0	0.048	0.015	23.690	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	202	HIS	0	0.014	0.027	26.225	0.018	0.018	0.000	0.000	0.000	0.000
79	A	203	LEU	0	0.017	0.017	21.165	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	204	ALA	0	0.015	0.000	25.619	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	205	CYS	0	-0.078	-0.029	27.675	-0.350	-0.350	0.000	0.000	0.000	0.000
82	A	206	GLU	-1	-0.884	-0.933	26.138	10.633	10.633	0.000	0.000	0.000	0.000
83	A	207	HIS	0	-0.067	-0.036	24.701	0.066	0.066	0.000	0.000	0.000	0.000
84	A	208	ARG	1	0.859	0.940	28.832	-8.503	-8.503	0.000	0.000	0.000	0.000
85	A	209	SER	0	0.059	0.032	28.732	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	210	PRO	0	0.050	0.009	30.530	0.160	0.160	0.000	0.000	0.000	0.000
87	A	211	THR	0	-0.028	-0.011	30.805	0.032	0.032	0.000	0.000	0.000	0.000
88	A	212	CYS	0	-0.009	0.006	26.307	0.201	0.201	0.000	0.000	0.000	0.000
89	A	213	LEU	0	0.049	0.026	27.828	0.192	0.192	0.000	0.000	0.000	0.000
90	A	214	ARG	1	0.955	0.979	29.963	-7.983	-7.983	0.000	0.000	0.000	0.000
91	A	215	ALA	0	-0.016	-0.002	27.179	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	216	LEU	0	0.006	0.019	23.795	0.126	0.126	0.000	0.000	0.000	0.000
93	A	217	LEU	0	0.004	-0.008	27.401	0.003	0.003	0.000	0.000	0.000	0.000
94	A	218	ASP	-1	-0.823	-0.886	30.736	8.457	8.457	0.000	0.000	0.000	0.000
95	A	219	SER	0	-0.063	-0.055	26.616	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	220	ALA	0	-0.008	0.013	26.818	0.239	0.239	0.000	0.000	0.000	0.000
97	A	221	ALA	0	0.023	0.027	27.308	-0.329	-0.329	0.000	0.000	0.000	0.000
98	A	222	PRO	0	0.036	0.003	29.217	0.061	0.061	0.000	0.000	0.000	0.000
99	A	223	GLY	0	0.000	0.003	31.197	0.090	0.090	0.000	0.000	0.000	0.000
100	A	224	THR	0	-0.069	-0.039	26.084	0.238	0.238	0.000	0.000	0.000	0.000
101	A	225	LEU	0	-0.016	-0.018	27.039	0.304	0.304	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.845	-0.939	28.774	8.541	8.541	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.030	-0.028	30.340	0.229	0.229	0.000	0.000	0.000	0.000
104	A	228	GLU	-1	-0.791	-0.892	32.532	7.912	7.912	0.000	0.000	0.000	0.000
105	A	229	ALA	0	-0.018	0.004	28.276	0.015	0.015	0.000	0.000	0.000	0.000
106	A	230	ARG	1	0.770	0.872	30.260	-8.329	-8.329	0.000	0.000	0.000	0.000
107	A	231	ASN	0	0.016	0.013	27.154	0.011	0.011	0.000	0.000	0.000	0.000
108	A	232	TYR	0	-0.015	-0.019	21.925	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	233	ASP	-1	-0.881	-0.911	27.994	9.228	9.228	0.000	0.000	0.000	0.000
110	A	234	GLY	0	-0.008	-0.011	30.956	-0.345	-0.345	0.000	0.000	0.000	0.000
111	A	235	LEU	0	-0.040	-0.014	32.183	-0.244	-0.244	0.000	0.000	0.000	0.000
112	A	236	THR	0	0.084	0.040	31.651	0.299	0.299	0.000	0.000	0.000	0.000
113	A	237	ALA	0	0.030	-0.010	30.575	0.001	0.001	0.000	0.000	0.000	0.000
114	A	238	LEU	0	0.055	0.028	32.122	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	239	HIS	0	0.016	0.028	35.111	0.059	0.059	0.000	0.000	0.000	0.000
116	A	240	VAL	0	-0.019	-0.003	30.433	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	241	ALA	0	0.014	0.003	33.765	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	242	VAL	0	0.004	-0.006	35.252	-0.140	-0.140	0.000	0.000	0.000	0.000
119	A	243	ASN	0	0.005	0.004	35.895	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	244	THR	0	-0.088	-0.032	33.016	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	245	GLU	-1	-0.812	-0.885	36.368	7.059	7.059	0.000	0.000	0.000	0.000
122	A	246	CYS	0	-0.107	-0.018	36.227	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	247	GLN	0	0.038	-0.004	38.211	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	248	GLU	-1	-0.846	-0.934	37.319	7.442	7.442	0.000	0.000	0.000	0.000
125	A	249	THR	0	0.016	-0.015	32.935	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	250	VAL	0	0.030	0.018	35.822	0.033	0.033	0.000	0.000	0.000	0.000
127	A	251	GLN	0	-0.043	-0.027	38.377	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	252	LEU	0	-0.038	-0.010	33.964	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	253	LEU	0	-0.006	-0.017	32.740	0.056	0.056	0.000	0.000	0.000	0.000
130	A	254	LEU	0	-0.001	0.002	36.548	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	255	GLU	-1	-0.912	-0.940	39.604	7.130	7.130	0.000	0.000	0.000	0.000
132	A	256	ARG	1	0.742	0.846	34.230	-8.185	-8.185	0.000	0.000	0.000	0.000
133	A	257	GLY	0	0.003	0.008	36.964	0.152	0.152	0.000	0.000	0.000	0.000
134	A	258	ALA	0	-0.053	-0.012	36.373	0.019	0.019	0.000	0.000	0.000	0.000
135	A	259	ASP	-1	-0.856	-0.924	37.841	6.894	6.894	0.000	0.000	0.000	0.000
136	A	260	ILE	0	-0.028	-0.023	40.059	0.098	0.098	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.893	-0.959	42.343	6.405	6.405	0.000	0.000	0.000	0.000
138	A	262	ALA	0	-0.002	0.018	38.171	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	263	VAL	0	-0.023	-0.024	40.329	0.003	0.003	0.000	0.000	0.000	0.000
140	A	264	ASP	-1	-0.805	-0.861	36.266	7.820	7.820	0.000	0.000	0.000	0.000
141	A	265	ILE	0	0.029	0.003	35.161	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	266	LYS	1	0.847	0.929	33.087	-8.902	-8.902	0.000	0.000	0.000	0.000
143	A	267	SER	0	-0.059	-0.065	37.716	-0.226	-0.226	0.000	0.000	0.000	0.000
144	A	268	GLY	0	0.035	0.007	40.510	-0.201	-0.201	0.000	0.000	0.000	0.000
145	A	269	ARG	1	0.785	0.876	41.712	-7.010	-7.010	0.000	0.000	0.000	0.000
146	A	270	SER	0	0.087	0.044	41.443	0.152	0.152	0.000	0.000	0.000	0.000
147	A	271	PRO	0	0.050	0.013	39.683	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	272	LEU	0	0.024	0.024	41.823	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	273	ILE	0	-0.009	-0.021	45.192	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	274	HIS	0	-0.010	-0.005	39.234	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	275	ALA	0	0.034	0.030	42.888	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.049	-0.032	44.309	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	277	GLU	-1	-0.847	-0.894	44.830	6.425	6.425	0.000	0.000	0.000	0.000
154	A	278	ASN	0	-0.007	0.008	40.137	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	279	ASN	0	-0.108	-0.066	44.341	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	280	SER	0	0.014	-0.014	43.886	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.035	-0.036	46.429	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.024	0.010	45.597	-0.103	-0.103	0.000	0.000	0.000	0.000
159	A	283	MET	0	0.032	0.038	41.633	0.013	0.013	0.000	0.000	0.000	0.000
160	A	284	VAL	0	-0.010	-0.007	44.906	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	285	GLN	0	-0.044	-0.037	47.902	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	286	LEU	0	0.010	0.021	42.534	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	287	LEU	0	0.034	0.012	42.082	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	288	LEU	0	-0.022	-0.020	46.047	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	289	GLN	0	-0.066	-0.019	48.734	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	290	HIS	0	-0.063	-0.041	44.794	0.012	0.012	0.000	0.000	0.000	0.000
167	A	291	GLY	0	0.005	0.010	46.903	0.071	0.071	0.000	0.000	0.000	0.000
168	A	292	ALA	0	-0.022	0.002	46.435	0.004	0.004	0.000	0.000	0.000	0.000
169	A	293	ASN	0	0.029	0.012	47.848	-0.262	-0.262	0.000	0.000	0.000	0.000
170	A	294	VAL	0	-0.031	-0.027	49.629	0.062	0.062	0.000	0.000	0.000	0.000
171	A	295	ASN	0	-0.019	-0.010	51.962	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	296	ALA	0	0.008	0.023	47.558	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	297	GLN	0	-0.061	-0.054	49.520	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	298	MET	0	-0.003	0.010	46.507	0.145	0.145	0.000	0.000	0.000	0.000
175	A	299	TYR	0	0.010	-0.014	40.738	-0.185	-0.185	0.000	0.000	0.000	0.000
176	A	300	SER	0	-0.032	-0.010	47.572	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	301	GLY	0	0.092	0.037	50.558	-0.149	-0.149	0.000	0.000	0.000	0.000
178	A	302	SER	0	-0.043	-0.012	51.312	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	303	SER	0	0.091	0.039	50.791	0.108	0.108	0.000	0.000	0.000	0.000
180	A	304	ALA	0	0.078	0.027	49.621	0.004	0.004	0.000	0.000	0.000	0.000
181	A	305	LEU	0	0.025	0.005	51.025	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	306	HIS	0	0.013	0.014	53.632	0.013	0.013	0.000	0.000	0.000	0.000
183	A	307	SER	0	-0.005	-0.010	49.303	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	308	ALA	0	-0.012	-0.007	52.208	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	309	SER	0	-0.048	-0.045	53.604	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	310	GLY	0	0.056	0.028	55.733	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	311	ARG	1	0.852	0.919	46.934	-6.295	-6.295	0.000	0.000	0.000	0.000
188	A	312	GLY	0	-0.034	-0.016	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	313	LEU	0	-0.001	0.015	50.355	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	314	LEU	0	-0.001	-0.014	54.855	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	315	PRO	0	0.006	-0.003	54.137	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	316	LEU	0	0.073	0.045	49.347	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	317	VAL	0	0.022	0.016	53.874	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	318	ARG	1	0.906	0.950	56.920	-5.106	-5.106	0.000	0.000	0.000	0.000
195	A	319	THR	0	0.020	0.009	52.801	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	320	LEU	0	0.027	0.029	51.447	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	321	VAL	0	0.022	0.008	55.405	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	322	ARG	1	0.899	0.948	58.994	-4.931	-4.931	0.000	0.000	0.000	0.000
199	A	323	SER	0	-0.034	-0.028	54.835	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	324	GLY	0	0.008	0.014	56.574	0.042	0.042	0.000	0.000	0.000	0.000
201	A	325	ALA	0	-0.049	-0.018	55.753	0.005	0.005	0.000	0.000	0.000	0.000
202	A	326	ASP	-1	-0.801	-0.879	57.163	4.986	4.986	0.000	0.000	0.000	0.000
203	A	327	SER	0	-0.058	-0.039	58.750	0.048	0.048	0.000	0.000	0.000	0.000
204	A	328	SER	0	-0.091	-0.073	61.025	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	329	LEU	0	0.042	0.028	54.780	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	330	LYS	1	0.858	0.907	59.028	-4.875	-4.875	0.000	0.000	0.000	0.000
207	A	331	ASN	0	0.002	0.010	54.653	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	332	CYS	0	-0.025	-0.022	53.536	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	333	HIS	0	-0.078	-0.044	55.960	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	334	ASN	0	-0.058	-0.029	58.327	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	335	ASP	-1	-0.779	-0.864	58.782	5.035	5.035	0.000	0.000	0.000	0.000
212	A	336	THR	0	0.003	-0.003	59.302	0.071	0.071	0.000	0.000	0.000	0.000
213	A	337	PRO	0	0.028	-0.003	57.333	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	338	LEU	0	-0.001	-0.002	59.361	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	339	MET	0	-0.048	-0.004	62.319	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	340	VAL	0	0.027	0.038	57.012	0.002	0.002	0.000	0.000	0.000	0.000
217	A	341	ALA	0	-0.045	-0.013	59.650	0.054	0.054	0.000	0.000	0.000	0.000
218	A	342	ARG	1	0.920	0.988	55.460	-5.491	-5.491	0.000	0.000	0.000	0.000
219	A	343	SER	0	0.034	-0.012	60.788	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	344	ARG	1	1.009	1.018	63.447	-4.524	-4.524	0.000	0.000	0.000	0.000
221	A	345	ARG	1	0.878	0.926	63.217	-4.757	-4.757	0.000	0.000	0.000	0.000
222	A	346	VAL	0	0.005	0.007	59.581	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	347	ILE	0	0.055	0.023	62.284	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	348	ASP	-1	-0.867	-0.950	65.124	4.470	4.470	0.000	0.000	0.000	0.000
225	A	349	ILE	0	-0.098	-0.037	60.941	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	350	LEU	0	-0.016	-0.011	59.993	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	351	ARG	1	0.894	0.966	63.942	-4.405	-4.405	0.000	0.000	0.000	0.000
228	A	352	GLY	0	-0.029	0.011	67.060	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:GLU)