FMO DATABASE

FMODB ID: 37NZL

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	OptH
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	-2451637.053777
FMO2-HF: Nuclear repulsion	2365449.080065
FMO2-HF: Total energy	-86187.973712
FMO2-MP2: Total energy	-86438.332153

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.
10.674	13.293	0.041	-0.719	-1.943	-0.002

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 : -0.960 / q_NPA : -1.005

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	127	GLY	0	0.037	0.009	3.634	0.683	1.698	-0.025	-0.104	-0.887	0.001
4	A	128	ASP	-1	-0.979	-0.983	3.344	45.571	47.174	0.067	-0.564	-1.107	-0.003
5	A	129	THR	0	-0.013	-0.027	4.051	-0.802	-0.801	-0.001	-0.051	0.051	0.000
6	A	130	PRO	0	0.019	0.016	5.514	-3.187	-3.187	0.000	0.000	0.000	0.000
7	A	131	LEU	0	0.007	0.003	8.661	-2.042	-2.042	0.000	0.000	0.000	0.000
8	A	132	HIS	0	0.004	-0.026	9.383	-0.633	-0.633	0.000	0.000	0.000	0.000
9	A	133	ILE	0	-0.005	-0.001	10.547	-1.473	-1.473	0.000	0.000	0.000	0.000
10	A	134	ALA	0	-0.007	-0.004	12.594	-1.222	-1.222	0.000	0.000	0.000	0.000
11	A	135	VAL	0	-0.040	-0.018	14.441	-1.148	-1.148	0.000	0.000	0.000	0.000
12	A	136	VAL	0	0.029	0.018	15.678	-0.806	-0.806	0.000	0.000	0.000	0.000
13	A	137	GLN	0	-0.067	-0.029	15.501	-0.622	-0.622	0.000	0.000	0.000	0.000
14	A	138	GLY	0	0.011	0.013	18.648	-0.533	-0.533	0.000	0.000	0.000	0.000
15	A	139	ASN	0	-0.009	-0.002	18.015	-0.850	-0.850	0.000	0.000	0.000	0.000
16	A	140	LEU	0	0.050	0.018	18.745	0.539	0.539	0.000	0.000	0.000	0.000
17	A	141	PRO	0	0.010	-0.008	19.961	0.339	0.339	0.000	0.000	0.000	0.000
18	A	142	ALA	0	-0.020	-0.009	15.779	0.342	0.342	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.042	0.026	15.424	0.925	0.925	0.000	0.000	0.000	0.000
20	A	144	HIS	0	0.005	0.008	16.136	0.814	0.814	0.000	0.000	0.000	0.000
21	A	145	ARG	1	0.954	0.979	15.455	-16.074	-16.074	0.000	0.000	0.000	0.000
22	A	146	LEU	0	-0.004	-0.009	10.240	0.592	0.592	0.000	0.000	0.000	0.000
23	A	147	VAL	0	0.031	0.026	13.058	0.848	0.848	0.000	0.000	0.000	0.000
24	A	148	ASN	0	0.011	0.001	15.219	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	149	LEU	0	-0.025	-0.018	11.937	0.093	0.093	0.000	0.000	0.000	0.000
26	A	150	PHE	0	-0.062	-0.040	7.607	1.611	1.611	0.000	0.000	0.000	0.000
27	A	151	GLN	0	0.016	0.020	12.057	0.091	0.091	0.000	0.000	0.000	0.000
28	A	152	GLN	0	-0.017	-0.001	15.520	-0.813	-0.813	0.000	0.000	0.000	0.000
29	A	153	GLY	0	-0.046	-0.013	11.968	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	154	GLY	0	-0.019	-0.011	12.399	0.879	0.879	0.000	0.000	0.000	0.000
31	A	155	ARG	1	0.878	0.940	5.009	-31.880	-31.880	0.000	0.000	0.000	0.000
32	A	156	GLU	-1	-0.827	-0.925	10.918	16.042	16.042	0.000	0.000	0.000	0.000
33	A	157	LEU	0	-0.007	-0.012	10.966	1.370	1.370	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.864	-0.908	12.781	15.406	15.406	0.000	0.000	0.000	0.000
35	A	159	ILE	0	-0.048	-0.014	7.230	0.241	0.241	0.000	0.000	0.000	0.000
36	A	160	TYR	0	-0.042	-0.055	10.456	-0.496	-0.496	0.000	0.000	0.000	0.000
37	A	161	ASN	0	0.053	0.037	8.890	1.468	1.468	0.000	0.000	0.000	0.000
38	A	162	ASN	0	0.067	0.002	9.352	0.276	0.276	0.000	0.000	0.000	0.000
39	A	163	LEU	0	-0.097	-0.029	11.771	-1.026	-1.026	0.000	0.000	0.000	0.000
40	A	164	ARG	1	0.909	0.951	13.478	-15.992	-15.992	0.000	0.000	0.000	0.000
41	A	165	GLN	0	0.074	0.035	13.796	-0.273	-0.273	0.000	0.000	0.000	0.000
42	A	166	THR	0	0.066	0.049	12.829	1.198	1.198	0.000	0.000	0.000	0.000
43	A	167	PRO	0	0.037	-0.001	11.734	-0.755	-0.755	0.000	0.000	0.000	0.000
44	A	168	LEU	0	0.045	0.023	14.380	-0.674	-0.674	0.000	0.000	0.000	0.000
45	A	169	HIS	0	0.004	0.007	17.086	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	170	LEU	0	0.021	0.006	13.940	-0.507	-0.507	0.000	0.000	0.000	0.000
47	A	171	ALA	0	-0.014	0.014	17.925	-0.427	-0.427	0.000	0.000	0.000	0.000
48	A	172	VAL	0	-0.042	-0.020	19.980	-0.578	-0.578	0.000	0.000	0.000	0.000
49	A	173	ILE	0	-0.014	0.000	19.359	-0.325	-0.325	0.000	0.000	0.000	0.000
50	A	174	THR	0	-0.031	-0.022	19.836	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	175	THR	0	-0.080	-0.046	22.500	-0.531	-0.531	0.000	0.000	0.000	0.000
52	A	176	LEU	0	0.016	0.015	20.578	-0.236	-0.236	0.000	0.000	0.000	0.000
53	A	177	PRO	0	0.049	0.007	23.787	0.289	0.289	0.000	0.000	0.000	0.000
54	A	178	SER	0	0.003	-0.014	25.538	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	179	VAL	0	0.037	0.013	18.898	0.129	0.129	0.000	0.000	0.000	0.000
56	A	180	VAL	0	-0.003	0.006	21.131	0.330	0.330	0.000	0.000	0.000	0.000
57	A	181	ARG	1	0.920	0.964	22.819	-9.429	-9.429	0.000	0.000	0.000	0.000
58	A	182	LEU	0	-0.019	0.010	19.270	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.016	0.000	16.232	0.234	0.234	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.012	0.019	19.697	0.188	0.188	0.000	0.000	0.000	0.000
61	A	185	THR	0	-0.073	-0.040	22.366	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	186	ALA	0	-0.053	-0.020	18.930	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	187	GLY	0	0.004	-0.005	19.625	0.451	0.451	0.000	0.000	0.000	0.000
64	A	188	ALA	0	-0.052	-0.009	17.620	0.204	0.204	0.000	0.000	0.000	0.000
65	A	189	SER	0	0.025	-0.005	18.790	-0.928	-0.928	0.000	0.000	0.000	0.000
66	A	190	PRO	0	-0.011	-0.023	20.530	0.254	0.254	0.000	0.000	0.000	0.000
67	A	191	MET	0	0.006	0.017	22.863	-0.301	-0.301	0.000	0.000	0.000	0.000
68	A	192	ALA	0	0.004	0.026	17.889	0.025	0.025	0.000	0.000	0.000	0.000
69	A	193	LEU	0	-0.018	0.000	19.956	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	194	ASP	-1	-0.741	-0.869	18.354	13.221	13.221	0.000	0.000	0.000	0.000
71	A	195	ARG	1	0.878	0.936	18.127	-13.722	-13.722	0.000	0.000	0.000	0.000
72	A	196	HIS	0	-0.026	-0.019	19.990	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	197	GLY	0	0.030	0.001	22.435	-0.513	-0.513	0.000	0.000	0.000	0.000
74	A	198	GLN	0	0.039	0.033	23.234	-0.658	-0.658	0.000	0.000	0.000	0.000
75	A	199	THR	0	0.040	0.005	22.499	0.472	0.472	0.000	0.000	0.000	0.000
76	A	200	ALA	0	0.026	-0.002	22.230	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	201	ALA	0	0.042	0.011	23.706	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	202	HIS	0	0.002	0.016	26.156	0.022	0.022	0.000	0.000	0.000	0.000
79	A	203	LEU	0	0.005	0.008	21.225	-0.188	-0.188	0.000	0.000	0.000	0.000
80	A	204	ALA	0	0.006	-0.002	25.633	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	205	CYS	0	-0.069	-0.020	27.688	-0.354	-0.354	0.000	0.000	0.000	0.000
82	A	206	GLU	-1	-0.919	-0.955	26.425	10.477	10.477	0.000	0.000	0.000	0.000
83	A	207	HIS	0	-0.056	-0.035	24.352	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	208	ARG	1	0.883	0.956	28.842	-8.557	-8.557	0.000	0.000	0.000	0.000
85	A	209	SER	0	0.057	0.026	28.210	-0.208	-0.208	0.000	0.000	0.000	0.000
86	A	210	PRO	0	0.056	0.014	30.541	0.156	0.156	0.000	0.000	0.000	0.000
87	A	211	THR	0	-0.032	-0.017	30.854	0.049	0.049	0.000	0.000	0.000	0.000
88	A	212	CYS	0	-0.020	0.010	25.536	0.125	0.125	0.000	0.000	0.000	0.000
89	A	213	LEU	0	0.050	0.034	27.840	0.196	0.196	0.000	0.000	0.000	0.000
90	A	214	ARG	1	0.965	0.982	29.976	-8.004	-8.004	0.000	0.000	0.000	0.000
91	A	215	ALA	0	-0.036	-0.014	27.169	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	216	LEU	0	0.009	0.018	23.758	0.129	0.129	0.000	0.000	0.000	0.000
93	A	217	LEU	0	0.005	-0.006	27.415	0.018	0.018	0.000	0.000	0.000	0.000
94	A	218	ASP	-1	-0.892	-0.940	30.751	8.367	8.367	0.000	0.000	0.000	0.000
95	A	219	SER	0	-0.085	-0.063	26.637	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	220	ALA	0	-0.007	0.013	26.838	0.242	0.242	0.000	0.000	0.000	0.000
97	A	221	ALA	0	0.024	0.027	27.327	-0.326	-0.326	0.000	0.000	0.000	0.000
98	A	222	PRO	0	0.036	0.012	29.234	0.060	0.060	0.000	0.000	0.000	0.000
99	A	223	GLY	0	0.002	0.004	31.215	0.092	0.092	0.000	0.000	0.000	0.000
100	A	224	THR	0	-0.074	-0.050	26.071	0.235	0.235	0.000	0.000	0.000	0.000
101	A	225	LEU	0	-0.013	-0.014	27.058	0.309	0.309	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.851	-0.943	28.793	8.466	8.466	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.026	-0.025	30.359	0.240	0.240	0.000	0.000	0.000	0.000
104	A	228	GLU	-1	-0.830	-0.904	32.550	7.885	7.885	0.000	0.000	0.000	0.000
105	A	229	ALA	0	-0.032	-0.012	28.273	0.016	0.016	0.000	0.000	0.000	0.000
106	A	230	ARG	1	0.823	0.904	30.253	-8.319	-8.319	0.000	0.000	0.000	0.000
107	A	231	ASN	0	-0.002	0.006	27.215	0.029	0.029	0.000	0.000	0.000	0.000
108	A	232	TYR	0	-0.036	-0.035	22.264	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	233	ASP	-1	-0.964	-0.965	28.048	9.325	9.325	0.000	0.000	0.000	0.000
110	A	234	GLY	0	-0.039	-0.024	31.007	-0.344	-0.344	0.000	0.000	0.000	0.000
111	A	235	LEU	0	-0.051	-0.024	32.198	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	236	THR	0	0.090	0.051	31.669	0.283	0.283	0.000	0.000	0.000	0.000
113	A	237	ALA	0	0.039	-0.002	30.643	0.002	0.002	0.000	0.000	0.000	0.000
114	A	238	LEU	0	0.059	0.032	32.139	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	239	HIS	0	0.001	0.010	35.141	0.053	0.053	0.000	0.000	0.000	0.000
116	A	240	VAL	0	-0.017	-0.001	30.520	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	241	ALA	0	0.011	0.000	33.779	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	242	VAL	0	0.001	-0.002	35.266	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	243	ASN	0	0.000	-0.007	35.816	-0.303	-0.303	0.000	0.000	0.000	0.000
120	A	244	THR	0	-0.101	-0.038	33.069	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	245	GLU	-1	-0.825	-0.901	36.380	6.980	6.980	0.000	0.000	0.000	0.000
122	A	246	CYS	0	-0.078	-0.003	36.268	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	247	GLN	0	0.053	-0.007	38.223	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	248	GLU	-1	-0.892	-0.949	37.405	7.403	7.403	0.000	0.000	0.000	0.000
125	A	249	THR	0	-0.001	-0.018	33.055	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	250	VAL	0	0.035	0.021	35.835	0.034	0.034	0.000	0.000	0.000	0.000
127	A	251	GLN	0	-0.041	-0.022	38.392	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	252	LEU	0	-0.037	-0.009	34.058	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	253	LEU	0	-0.011	-0.022	32.763	0.056	0.056	0.000	0.000	0.000	0.000
130	A	254	LEU	0	0.005	0.005	36.564	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	255	GLU	-1	-0.913	-0.948	39.814	7.025	7.025	0.000	0.000	0.000	0.000
132	A	256	ARG	1	0.745	0.859	34.729	-8.087	-8.087	0.000	0.000	0.000	0.000
133	A	257	GLY	0	0.000	0.004	36.981	0.151	0.151	0.000	0.000	0.000	0.000
134	A	258	ALA	0	-0.045	-0.006	36.394	0.016	0.016	0.000	0.000	0.000	0.000
135	A	259	ASP	-1	-0.887	-0.950	37.859	6.858	6.858	0.000	0.000	0.000	0.000
136	A	260	ILE	0	-0.027	-0.020	40.077	0.095	0.095	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.889	-0.948	42.360	6.390	6.390	0.000	0.000	0.000	0.000
138	A	262	ALA	0	0.003	0.012	38.225	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	263	VAL	0	-0.016	-0.016	40.348	0.003	0.003	0.000	0.000	0.000	0.000
140	A	264	ASP	-1	-0.795	-0.860	36.257	7.791	7.791	0.000	0.000	0.000	0.000
141	A	265	ILE	0	0.027	0.004	35.345	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	266	LYS	1	0.986	1.005	34.393	-8.604	-8.604	0.000	0.000	0.000	0.000
143	A	267	SER	0	-0.079	-0.073	37.767	-0.234	-0.234	0.000	0.000	0.000	0.000
144	A	268	GLY	0	0.040	0.010	40.567	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	269	ARG	1	0.801	0.897	41.721	-6.964	-6.964	0.000	0.000	0.000	0.000
146	A	270	SER	0	0.096	0.052	41.460	0.156	0.156	0.000	0.000	0.000	0.000
147	A	271	PRO	0	0.051	0.014	39.692	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	272	LEU	0	0.021	0.025	41.839	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	273	ILE	0	-0.025	-0.030	45.234	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	274	HIS	0	0.019	0.015	38.969	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	275	ALA	0	0.021	0.021	42.903	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.064	-0.037	44.324	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	277	GLU	-1	-0.919	-0.956	44.652	6.519	6.519	0.000	0.000	0.000	0.000
154	A	278	ASN	0	-0.018	-0.003	40.268	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	279	ASN	0	-0.097	-0.058	44.354	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	280	SER	0	0.009	-0.006	43.961	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.041	-0.041	46.441	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.025	0.008	45.787	-0.110	-0.110	0.000	0.000	0.000	0.000
159	A	283	MET	0	0.042	0.036	41.780	0.022	0.022	0.000	0.000	0.000	0.000
160	A	284	VAL	0	-0.015	-0.004	44.919	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	285	GLN	0	-0.052	-0.040	47.917	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	286	LEU	0	0.006	0.016	42.574	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	287	LEU	0	0.035	0.006	42.101	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	288	LEU	0	-0.020	-0.020	46.062	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	289	GLN	0	-0.072	-0.021	48.641	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	290	HIS	0	-0.048	-0.029	45.037	0.001	0.001	0.000	0.000	0.000	0.000
167	A	291	GLY	0	0.003	0.011	46.920	0.071	0.071	0.000	0.000	0.000	0.000
168	A	292	ALA	0	-0.016	0.004	46.434	0.002	0.002	0.000	0.000	0.000	0.000
169	A	293	ASN	0	0.025	0.011	47.865	-0.260	-0.260	0.000	0.000	0.000	0.000
170	A	294	VAL	0	-0.024	-0.024	49.646	0.064	0.064	0.000	0.000	0.000	0.000
171	A	295	ASN	0	-0.024	-0.015	51.979	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	296	ALA	0	0.011	0.022	47.591	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	297	GLN	0	-0.070	-0.052	49.539	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	298	MET	0	-0.008	0.003	46.610	0.130	0.130	0.000	0.000	0.000	0.000
175	A	299	TYR	0	0.009	-0.006	40.857	-0.178	-0.178	0.000	0.000	0.000	0.000
176	A	300	SER	0	-0.028	-0.010	47.626	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	301	GLY	0	0.080	0.028	50.616	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	302	SER	0	-0.043	-0.017	51.313	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	303	SER	0	0.107	0.049	50.808	0.110	0.110	0.000	0.000	0.000	0.000
180	A	304	ALA	0	0.076	0.023	49.550	0.006	0.006	0.000	0.000	0.000	0.000
181	A	305	LEU	0	0.018	0.007	51.041	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	306	HIS	0	0.011	0.003	53.593	0.018	0.018	0.000	0.000	0.000	0.000
183	A	307	SER	0	0.028	0.022	50.200	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	308	ALA	0	-0.006	-0.005	52.224	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	309	SER	0	-0.059	-0.048	53.618	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	310	GLY	0	0.060	0.029	55.749	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	311	ARG	1	0.886	0.936	47.223	-6.258	-6.258	0.000	0.000	0.000	0.000
188	A	312	GLY	0	-0.046	-0.016	54.567	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	313	LEU	0	0.001	0.014	50.337	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	314	LEU	0	-0.013	-0.020	54.868	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	315	PRO	0	0.000	-0.010	54.115	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	316	LEU	0	0.080	0.044	49.405	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	317	VAL	0	0.017	0.017	53.888	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	318	ARG	1	0.904	0.947	56.934	-5.112	-5.112	0.000	0.000	0.000	0.000
195	A	319	THR	0	0.029	0.016	52.928	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	320	LEU	0	0.027	0.015	51.460	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	321	VAL	0	0.020	0.011	55.421	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	322	ARG	1	0.895	0.942	58.720	-4.916	-4.916	0.000	0.000	0.000	0.000
199	A	323	SER	0	-0.024	-0.011	54.850	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	324	GLY	0	0.008	0.018	56.590	0.042	0.042	0.000	0.000	0.000	0.000
201	A	325	ALA	0	-0.051	-0.021	55.766	0.007	0.007	0.000	0.000	0.000	0.000
202	A	326	ASP	-1	-0.806	-0.887	57.180	4.963	4.963	0.000	0.000	0.000	0.000
203	A	327	SER	0	-0.054	-0.038	58.767	0.047	0.047	0.000	0.000	0.000	0.000
204	A	328	SER	0	-0.087	-0.060	61.042	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	329	LEU	0	0.055	0.033	54.823	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	330	LYS	1	0.829	0.898	59.045	-4.894	-4.894	0.000	0.000	0.000	0.000
207	A	331	ASN	0	0.001	0.019	54.691	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	332	CYS	0	0.017	-0.006	54.002	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	333	HIS	0	-0.122	-0.065	56.011	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	334	ASN	0	-0.010	-0.007	58.375	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	335	ASP	-1	-0.779	-0.869	58.872	4.984	4.984	0.000	0.000	0.000	0.000
212	A	336	THR	0	0.006	0.003	59.332	0.074	0.074	0.000	0.000	0.000	0.000
213	A	337	PRO	0	0.019	-0.003	57.489	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	338	LEU	0	0.012	0.000	59.377	0.000	0.000	0.000	0.000	0.000	0.000
215	A	339	MET	0	-0.056	-0.006	62.403	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	340	VAL	0	0.030	0.042	57.123	0.004	0.004	0.000	0.000	0.000	0.000
217	A	341	ALA	0	-0.042	-0.011	59.665	0.055	0.055	0.000	0.000	0.000	0.000
218	A	342	ARG	1	0.939	0.991	56.139	-5.438	-5.438	0.000	0.000	0.000	0.000
219	A	343	SER	0	0.029	-0.010	60.802	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	344	ARG	1	1.051	1.039	63.460	-4.555	-4.555	0.000	0.000	0.000	0.000
221	A	345	ARG	1	0.878	0.925	63.170	-4.740	-4.740	0.000	0.000	0.000	0.000
222	A	346	VAL	0	0.016	0.012	59.491	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	347	ILE	0	0.047	0.020	62.298	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	348	ASP	-1	-0.902	-0.975	65.138	4.458	4.458	0.000	0.000	0.000	0.000
225	A	349	ILE	0	-0.090	-0.035	60.923	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	350	LEU	0	-0.016	-0.016	60.081	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	351	ARG	1	0.881	0.972	63.958	-4.399	-4.399	0.000	0.000	0.000	0.000
228	A	352	GLY	0	-0.028	0.011	67.077	-0.061	-0.061	0.000	0.000	0.000	0.000

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