FMO DATABASE

FMODB ID: KG283

Calculation Name: 2I9I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I9I

Chain ID: A

ChEMBL ID:

UniProt ID: O25234

Base Structure: X-ray

Registration Date: 2023-09-22

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2610464.510061
FMO2-HF: Nuclear repulsion	2520910.998508
FMO2-HF: Total energy	-89553.511553
FMO2-MP2: Total energy	-89816.671684

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:51:GLU)

Summations of interaction energy for fragment #1(A:51: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.
-167.016	-176.32	50.448	-22.601	-18.544	0.157

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.823 / q_NPA : -0.878

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	53	MET	0	-0.018	-0.001	3.473	0.721	3.111	-0.010	-0.859	-1.522	0.004
4	A	54	LYS	1	0.982	0.988	5.794	-24.361	-24.361	0.000	0.000	0.000	0.000
5	A	55	THR	0	-0.001	-0.020	9.448	1.422	1.422	0.000	0.000	0.000	0.000
6	A	56	SER	0	-0.042	-0.021	12.107	-0.947	-0.947	0.000	0.000	0.000	0.000
7	A	57	SER	0	0.050	0.013	15.578	0.125	0.125	0.000	0.000	0.000	0.000
8	A	58	GLU	-1	-0.901	-0.922	18.736	14.859	14.859	0.000	0.000	0.000	0.000
9	A	59	HIS	0	-0.001	-0.006	16.570	-1.216	-1.216	0.000	0.000	0.000	0.000
10	A	60	VAL	0	0.006	0.022	16.359	1.002	1.002	0.000	0.000	0.000	0.000
11	A	61	THR	0	-0.046	-0.048	10.987	0.002	0.002	0.000	0.000	0.000	0.000
12	A	62	PRO	0	0.007	0.005	14.290	0.043	0.043	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.025	-0.006	13.737	1.560	1.560	0.000	0.000	0.000	0.000
14	A	64	ASP	-1	-0.934	-0.972	12.571	20.965	20.965	0.000	0.000	0.000	0.000
15	A	65	PHE	0	-0.074	-0.032	12.766	1.299	1.299	0.000	0.000	0.000	0.000
16	A	66	ASN	0	0.037	0.006	13.821	-2.087	-2.087	0.000	0.000	0.000	0.000
17	A	67	TYR	0	-0.001	0.006	9.860	2.670	2.670	0.000	0.000	0.000	0.000
18	A	68	PRO	0	-0.001	-0.002	14.017	-1.392	-1.392	0.000	0.000	0.000	0.000
19	A	69	ILE	0	0.001	0.010	16.053	0.741	0.741	0.000	0.000	0.000	0.000
20	A	70	HIS	0	0.000	-0.001	17.674	-1.465	-1.465	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.019	-0.009	20.697	0.000	0.000	0.000	0.000	0.000	0.000
22	A	72	VAL	0	0.004	-0.001	23.573	-0.230	-0.230	0.000	0.000	0.000	0.000
23	A	73	GLN	0	-0.047	-0.021	27.265	0.248	0.248	0.000	0.000	0.000	0.000
24	A	74	ALA	0	0.033	0.030	29.517	-0.358	-0.358	0.000	0.000	0.000	0.000
25	A	75	PRO	0	0.001	-0.009	31.272	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	76	GLN	0	0.007	0.005	32.944	0.081	0.081	0.000	0.000	0.000	0.000
27	A	77	ASN	0	0.039	0.015	31.720	-0.399	-0.399	0.000	0.000	0.000	0.000
28	A	78	HIS	0	-0.010	-0.002	35.858	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	79	HIS	1	0.797	0.890	33.869	-9.075	-9.075	0.000	0.000	0.000	0.000
30	A	80	VAL	0	-0.003	-0.001	33.541	0.139	0.139	0.000	0.000	0.000	0.000
31	A	81	VAL	0	0.018	0.011	28.012	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	82	GLY	0	0.020	0.013	30.371	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	83	ILE	0	-0.015	-0.012	24.221	0.339	0.339	0.000	0.000	0.000	0.000
34	A	84	LEU	0	-0.031	-0.011	26.666	-0.372	-0.372	0.000	0.000	0.000	0.000
35	A	85	THR	0	0.000	-0.001	25.504	0.485	0.485	0.000	0.000	0.000	0.000
36	A	86	PRO	0	-0.028	-0.004	21.058	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	87	ARG	1	0.870	0.925	22.992	-12.224	-12.224	0.000	0.000	0.000	0.000
38	A	88	ILE	0	0.000	0.004	16.819	0.224	0.224	0.000	0.000	0.000	0.000
39	A	89	GLN	0	-0.016	0.006	20.422	-0.660	-0.660	0.000	0.000	0.000	0.000
40	A	90	VAL	0	0.010	-0.005	17.230	0.868	0.868	0.000	0.000	0.000	0.000
41	A	91	SER	0	0.024	-0.013	16.393	-0.586	-0.586	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-0.811	-0.909	18.645	13.153	13.153	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.015	-0.006	15.417	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	94	LEU	0	0.002	-0.012	13.603	0.582	0.582	0.000	0.000	0.000	0.000
45	A	95	LYS	1	0.827	0.901	17.701	-12.918	-12.918	0.000	0.000	0.000	0.000
46	A	96	PRO	0	0.000	0.007	20.129	-0.251	-0.251	0.000	0.000	0.000	0.000
47	A	97	TYR	0	-0.008	-0.005	16.737	0.206	0.206	0.000	0.000	0.000	0.000
48	A	98	ILE	0	-0.022	-0.003	17.310	0.631	0.631	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.840	-0.919	19.164	13.725	13.725	0.000	0.000	0.000	0.000
50	A	100	LYS	1	0.964	0.992	16.920	-17.907	-17.907	0.000	0.000	0.000	0.000
51	A	101	PHE	0	-0.043	-0.028	11.735	0.272	0.272	0.000	0.000	0.000	0.000
52	A	102	GLN	0	0.048	-0.008	17.131	0.556	0.556	0.000	0.000	0.000	0.000
53	A	103	ASP	-1	-0.858	-0.921	19.564	13.355	13.355	0.000	0.000	0.000	0.000
54	A	104	ALA	0	-0.068	-0.031	17.542	-0.364	-0.364	0.000	0.000	0.000	0.000
55	A	105	LEU	0	0.022	0.011	14.163	0.005	0.005	0.000	0.000	0.000	0.000
56	A	106	ILE	0	-0.012	-0.001	18.108	-0.291	-0.291	0.000	0.000	0.000	0.000
57	A	107	ASN	0	0.027	0.025	21.701	-0.968	-0.968	0.000	0.000	0.000	0.000
58	A	108	GLN	0	0.055	0.032	16.482	0.728	0.728	0.000	0.000	0.000	0.000
59	A	109	ILE	0	0.042	0.018	17.924	-0.281	-0.281	0.000	0.000	0.000	0.000
60	A	110	GLN	0	-0.006	-0.001	20.835	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.010	-0.019	21.913	-0.281	-0.281	0.000	0.000	0.000	0.000
62	A	112	ILE	0	-0.032	-0.008	18.148	-0.303	-0.303	0.000	0.000	0.000	0.000
63	A	113	PHE	0	0.001	-0.007	22.758	-0.434	-0.434	0.000	0.000	0.000	0.000
64	A	114	GLU	-1	-0.818	-0.900	25.889	11.228	11.228	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.879	0.944	24.436	-12.346	-12.346	0.000	0.000	0.000	0.000
66	A	116	ARG	1	0.868	0.927	21.100	-14.438	-14.438	0.000	0.000	0.000	0.000
67	A	117	GLY	0	-0.021	-0.003	27.711	-0.289	-0.289	0.000	0.000	0.000	0.000
68	A	118	TYR	0	-0.079	-0.059	28.656	-0.338	-0.338	0.000	0.000	0.000	0.000
69	A	119	GLN	0	0.008	-0.002	30.893	0.174	0.174	0.000	0.000	0.000	0.000
70	A	120	VAL	0	-0.005	-0.005	27.337	0.117	0.117	0.000	0.000	0.000	0.000
71	A	121	LEU	0	-0.019	-0.002	30.620	-0.211	-0.211	0.000	0.000	0.000	0.000
72	A	122	ARG	1	0.862	0.914	25.772	-12.049	-12.049	0.000	0.000	0.000	0.000
73	A	123	PHE	0	-0.004	-0.006	30.089	-0.392	-0.392	0.000	0.000	0.000	0.000
74	A	124	GLN	0	-0.018	-0.007	30.045	0.336	0.336	0.000	0.000	0.000	0.000
75	A	125	ASP	-1	-0.808	-0.922	30.149	9.985	9.985	0.000	0.000	0.000	0.000
76	A	126	GLU	-1	-0.802	-0.907	31.581	9.181	9.181	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.927	0.952	33.096	-8.986	-8.986	0.000	0.000	0.000	0.000
78	A	128	ALA	0	-0.023	0.012	34.561	-0.269	-0.269	0.000	0.000	0.000	0.000
79	A	129	LEU	0	-0.037	0.006	32.934	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	130	ASN	0	0.007	0.000	37.077	-0.287	-0.287	0.000	0.000	0.000	0.000
81	A	131	ALA	0	0.029	-0.012	40.304	0.103	0.103	0.000	0.000	0.000	0.000
82	A	132	GLN	0	0.016	0.002	42.286	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.793	-0.895	37.614	8.363	8.363	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.797	0.903	35.840	-8.790	-8.790	0.000	0.000	0.000	0.000
85	A	135	ARG	1	0.908	0.963	38.348	-7.236	-7.236	0.000	0.000	0.000	0.000
86	A	136	LYS	1	0.903	0.955	39.136	-7.979	-7.979	0.000	0.000	0.000	0.000
87	A	137	ILE	0	-0.037	-0.002	33.230	0.091	0.091	0.000	0.000	0.000	0.000
88	A	138	PHE	0	-0.017	-0.009	30.873	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	139	SER	0	0.007	-0.024	29.722	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	140	VAL	0	-0.033	-0.007	28.632	0.010	0.010	0.000	0.000	0.000	0.000
91	A	141	LEU	0	-0.013	0.002	21.226	0.172	0.172	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.777	-0.860	24.722	12.451	12.451	0.000	0.000	0.000	0.000
93	A	143	LEU	0	0.020	0.012	17.322	0.435	0.435	0.000	0.000	0.000	0.000
94	A	144	LYS	1	0.856	0.904	20.582	-13.117	-13.117	0.000	0.000	0.000	0.000
95	A	145	GLY	0	0.040	0.007	17.994	0.885	0.885	0.000	0.000	0.000	0.000
96	A	146	TRP	0	-0.037	0.010	16.090	-1.100	-1.100	0.000	0.000	0.000	0.000
97	A	147	VAL	0	0.012	-0.008	12.631	1.112	1.112	0.000	0.000	0.000	0.000
98	A	148	GLY	0	0.055	0.024	13.076	-1.163	-1.163	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.024	-0.019	10.674	2.107	2.107	0.000	0.000	0.000	0.000
100	A	150	LEU	0	-0.039	-0.005	11.910	-1.451	-1.451	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.788	-0.889	12.590	17.728	17.728	0.000	0.000	0.000	0.000
102	A	152	ASP	-1	-0.806	-0.895	14.930	14.521	14.521	0.000	0.000	0.000	0.000
103	A	153	LEU	0	-0.027	-0.018	11.366	-0.978	-0.978	0.000	0.000	0.000	0.000
104	A	154	LYS	1	0.913	0.962	14.201	-13.805	-13.805	0.000	0.000	0.000	0.000
105	A	155	MET	0	-0.050	-0.022	9.628	0.354	0.354	0.000	0.000	0.000	0.000
106	A	156	ASN	0	0.067	0.038	14.063	0.399	0.399	0.000	0.000	0.000	0.000
107	A	157	LEU	0	-0.012	-0.010	10.670	1.280	1.280	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.866	0.916	11.403	-17.885	-17.885	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.792	-0.867	13.510	16.973	16.973	0.000	0.000	0.000	0.000
110	A	160	PRO	0	-0.005	-0.008	14.563	-0.761	-0.761	0.000	0.000	0.000	0.000
111	A	161	ASN	0	-0.060	-0.037	16.389	-1.330	-1.330	0.000	0.000	0.000	0.000
112	A	162	ASN	0	-0.101	-0.060	16.793	-1.049	-1.049	0.000	0.000	0.000	0.000
113	A	163	PRO	0	0.053	0.034	17.674	0.528	0.528	0.000	0.000	0.000	0.000
114	A	164	ASN	0	-0.033	-0.018	19.564	0.102	0.102	0.000	0.000	0.000	0.000
115	A	165	LEU	0	-0.008	0.002	15.585	-0.211	-0.211	0.000	0.000	0.000	0.000
116	A	166	ASP	-1	-0.780	-0.873	16.028	14.831	14.831	0.000	0.000	0.000	0.000
117	A	167	THR	0	-0.047	-0.044	11.207	0.437	0.437	0.000	0.000	0.000	0.000
118	A	168	LEU	0	-0.021	0.016	14.624	-0.300	-0.300	0.000	0.000	0.000	0.000
119	A	169	VAL	0	-0.061	-0.048	9.525	0.968	0.968	0.000	0.000	0.000	0.000
120	A	170	ASP	-1	-0.775	-0.882	10.726	18.921	18.921	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.063	-0.042	5.602	2.777	2.777	0.000	0.000	0.000	0.000
122	A	172	SER	0	0.003	-0.017	6.798	-1.302	-1.302	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.021	-0.015	8.476	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.053	0.028	10.666	-0.460	-0.460	0.000	0.000	0.000	0.000
125	A	175	SER	0	0.019	0.012	11.629	1.419	1.419	0.000	0.000	0.000	0.000
126	A	176	VAL	0	-0.034	-0.012	13.594	-1.247	-1.247	0.000	0.000	0.000	0.000
127	A	177	TRP	0	-0.017	-0.016	15.795	0.308	0.308	0.000	0.000	0.000	0.000
128	A	178	PHE	0	0.014	-0.001	15.080	-0.520	-0.520	0.000	0.000	0.000	0.000
129	A	179	ASN	0	-0.045	-0.026	20.197	-0.599	-0.599	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.004	-0.001	23.629	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	181	TYR	0	-0.005	-0.011	25.938	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	182	GLU	-1	-0.661	-0.796	29.535	8.805	8.805	0.000	0.000	0.000	0.000
133	A	183	PRO	0	-0.027	-0.017	33.026	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.884	-0.946	34.726	7.715	7.715	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.066	-0.074	36.503	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	186	ASN	0	-0.056	-0.027	33.427	0.142	0.142	0.000	0.000	0.000	0.000
137	A	187	ARG	1	0.903	0.963	32.388	-9.274	-9.274	0.000	0.000	0.000	0.000
138	A	188	VAL	0	0.057	0.020	26.556	0.097	0.097	0.000	0.000	0.000	0.000
139	A	189	VAL	0	-0.057	-0.019	27.942	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	190	HIS	0	-0.009	-0.020	20.202	-0.647	-0.647	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.908	-0.936	22.255	13.441	13.441	0.000	0.000	0.000	0.000
142	A	192	PHE	0	-0.010	-0.007	16.154	0.361	0.361	0.000	0.000	0.000	0.000
143	A	193	ALA	0	0.043	0.020	16.054	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	194	VAL	0	-0.050	-0.035	9.796	0.818	0.818	0.000	0.000	0.000	0.000
145	A	195	GLU	-1	-0.867	-0.931	9.833	21.671	21.671	0.000	0.000	0.000	0.000
146	A	196	VAL	0	-0.004	-0.013	8.268	3.491	3.491	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.019	0.029	7.878	1.439	1.439	0.000	0.000	0.000	0.000
148	A	198	THR	0	-0.017	-0.001	3.740	-3.792	-3.130	0.003	-0.250	-0.415	-0.001
149	A	199	PHE	0	-0.032	-0.011	1.858	-7.213	-8.149	13.926	-6.425	-6.565	-0.011
150	A	200	GLN	0	0.015	0.006	3.574	-5.361	-4.643	0.003	-0.148	-0.573	0.000
151	A	201	ALA	0	-0.002	0.002	5.256	3.659	3.659	0.000	0.000	0.000	0.000
152	A	202	MET	0	-0.013	-0.016	7.872	-2.426	-2.426	0.000	0.000	0.000	0.000
153	A	203	THR	0	0.025	0.028	10.706	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	204	TYR	0	0.006	-0.007	13.930	-0.759	-0.759	0.000	0.000	0.000	0.000
155	A	205	THR	0	-0.051	-0.018	13.549	0.496	0.496	0.000	0.000	0.000	0.000
156	A	206	TYR	0	0.008	0.001	16.034	-0.571	-0.571	0.000	0.000	0.000	0.000
157	A	207	LYS	1	0.964	0.978	18.839	-11.891	-11.891	0.000	0.000	0.000	0.000
158	A	208	HIS	0	0.019	0.017	21.156	-0.899	-0.899	0.000	0.000	0.000	0.000
159	A	209	ASN	0	0.029	0.021	24.103	0.301	0.301	0.000	0.000	0.000	0.000
160	A	210	ASN	0	0.003	-0.015	26.791	0.337	0.337	0.000	0.000	0.000	0.000
161	A	211	SER	0	-0.002	0.005	28.224	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	212	GLY	0	0.001	0.020	27.968	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	213	GLY	0	-0.019	-0.017	29.048	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	214	LEU	0	0.013	0.008	28.505	0.327	0.327	0.000	0.000	0.000	0.000
165	A	215	ASN	0	-0.053	-0.049	25.328	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	216	SER	0	0.044	0.015	27.795	0.174	0.174	0.000	0.000	0.000	0.000
167	A	217	SER	0	0.002	0.025	21.970	0.352	0.352	0.000	0.000	0.000	0.000
168	A	218	ASN	0	-0.021	-0.035	22.821	0.202	0.202	0.000	0.000	0.000	0.000
169	A	219	SER	0	-0.020	0.006	23.887	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	220	ILE	0	-0.011	-0.012	19.900	0.276	0.276	0.000	0.000	0.000	0.000
171	A	221	ILE	0	0.001	0.008	23.483	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.074	0.028	19.704	0.617	0.617	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.891	-0.941	23.143	11.394	11.394	0.000	0.000	0.000	0.000
174	A	224	TYR	0	-0.056	-0.027	24.129	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	225	LEU	0	-0.038	-0.014	18.658	0.466	0.466	0.000	0.000	0.000	0.000
176	A	226	GLU	-1	-0.916	-0.948	19.087	13.109	13.109	0.000	0.000	0.000	0.000
177	A	227	LYS	1	0.851	0.902	19.271	-13.427	-13.427	0.000	0.000	0.000	0.000
178	A	228	ASN	0	0.024	0.013	15.619	0.155	0.155	0.000	0.000	0.000	0.000
179	A	229	LYS	1	0.907	0.933	14.379	-13.475	-13.475	0.000	0.000	0.000	0.000
180	A	230	GLU	-1	-0.864	-0.927	14.940	17.037	17.037	0.000	0.000	0.000	0.000
181	A	231	ASP	-1	-0.700	-0.832	12.785	24.755	24.755	0.000	0.000	0.000	0.000
182	A	232	ALA	0	-0.003	-0.002	10.438	2.397	2.397	0.000	0.000	0.000	0.000
183	A	233	ILE	0	0.006	0.016	10.045	2.899	2.899	0.000	0.000	0.000	0.000
184	A	234	HIS	1	0.800	0.891	11.534	-17.829	-17.829	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.790	0.873	7.682	-25.536	-25.536	0.000	0.000	0.000	0.000
186	A	236	ILE	0	0.000	-0.001	6.366	6.159	6.159	0.000	0.000	0.000	0.000
187	A	237	LEU	0	0.032	0.017	7.692	2.933	2.933	0.000	0.000	0.000	0.000
188	A	238	ASN	0	0.001	-0.010	8.651	-1.045	-1.045	0.000	0.000	0.000	0.000
189	A	239	ARG	1	0.777	0.854	1.669	-136.711	-149.061	36.528	-14.910	-9.268	0.165
190	A	240	MET	0	-0.002	0.002	5.594	0.554	0.601	-0.001	0.000	-0.046	0.000
191	A	241	TYR	0	-0.010	-0.022	8.114	-1.806	-1.806	0.000	0.000	0.000	0.000
192	A	242	ALA	0	-0.004	-0.003	7.009	-1.733	-1.733	0.000	0.000	0.000	0.000
193	A	243	VAL	0	-0.035	-0.015	4.561	-1.625	-1.460	-0.001	-0.009	-0.155	0.000
194	A	244	VAL	0	0.026	0.021	7.538	-3.530	-3.530	0.000	0.000	0.000	0.000
195	A	245	MET	0	-0.010	0.005	11.200	-2.710	-2.710	0.000	0.000	0.000	0.000
196	A	246	LYS	1	0.966	0.991	8.199	-35.224	-35.224	0.000	0.000	0.000	0.000
197	A	247	LYS	1	0.847	0.932	11.034	-23.330	-23.330	0.000	0.000	0.000	0.000
198	A	248	ALA	0	0.020	0.008	12.674	-1.765	-1.765	0.000	0.000	0.000	0.000
199	A	249	VAL	0	-0.019	-0.021	14.785	-1.410	-1.410	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.107	-0.061	13.509	-0.804	-0.804	0.000	0.000	0.000	0.000
201	A	251	GLU	-1	-0.782	-0.868	16.099	16.825	16.825	0.000	0.000	0.000	0.000
202	A	252	LEU	0	-0.029	0.013	18.489	-1.181	-1.181	0.000	0.000	0.000	0.000
203	A	253	THR	0	-0.017	-0.022	20.590	-0.258	-0.258	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.900	0.923	22.872	-10.737	-10.737	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.853	-0.922	25.114	12.123	12.123	0.000	0.000	0.000	0.000
206	A	256	ASN	0	-0.033	-0.016	21.537	-0.857	-0.857	0.000	0.000	0.000	0.000
207	A	257	ILE	0	-0.030	-0.009	24.041	-0.293	-0.293	0.000	0.000	0.000	0.000
208	A	258	ASP	-1	-0.771	-0.870	26.996	9.778	9.778	0.000	0.000	0.000	0.000
209	A	259	LYS	1	0.811	0.924	24.850	-12.796	-12.796	0.000	0.000	0.000	0.000
210	A	260	TYR	0	0.022	0.008	30.274	-0.280	-0.280	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.916	0.954	33.451	-9.057	-9.057	0.000	0.000	0.000	0.000
212	A	262	GLU	-1	-0.861	-0.914	34.941	7.660	7.660	0.000	0.000	0.000	0.000
213	A	263	ALA	0	0.035	0.012	37.302	-0.204	-0.204	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.007	0.006	33.349	-0.185	-0.185	0.000	0.000	0.000	0.000
215	A	265	ASP	-1	-0.801	-0.882	37.688	8.486	8.486	0.000	0.000	0.000	0.000
216	A	266	ARG	1	0.815	0.896	39.821	-7.860	-7.860	0.000	0.000	0.000	0.000
217	A	267	MET	0	-0.072	-0.028	38.163	-0.224	-0.224	0.000	0.000	0.000	0.000
218	A	268	LYS	1	0.813	0.903	36.712	-8.670	-8.670	0.000	0.000	0.000	0.000
219	A	269	GLY	0	-0.034	0.004	42.235	-0.122	-0.122	0.000	0.000	0.000	0.000
220	A	270	PHE	0	-0.038	-0.012	39.642	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	271	LYS	1	0.952	0.974	42.781	-6.686	-6.686	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)