FMO DATABASE

FMODB ID: VV3G1

Calculation Name: 1X8H-A-Xray547

Preferred Name: Beta-lactamase

Target Type: SINGLE PROTEIN

Ligand Name: carbonate ion

Ligand 3-letter code: CO3

Ligand of Interest (LOI):

PDB ID: 1X8H

Chain ID: A

ChEMBL ID: CHEMBL1169593

UniProt ID: P26918

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2874304.305961
FMO2-HF: Nuclear repulsion	2787086.384771
FMO2-HF: Total energy	-87217.92119
FMO2-MP2: Total energy	-87475.903071

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:41:ALA)

Summations of interaction energy for fragment #1(A:41:ALA)

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.
12.516	16.353	0.746	-2.092	-2.491	-0.016

Interaction energy analysis for fragmet #1(A:41:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.919

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	43	MET	0	0.005	0.018	3.072	7.728	9.385	0.036	-0.733	-0.959	-0.002
4	A	44	SER	0	-0.063	-0.021	2.661	-10.729	-8.926	0.712	-1.248	-1.268	-0.014
5	A	45	LEU	0	0.033	0.005	4.668	4.859	4.890	-0.001	-0.010	-0.020	0.000
18	A	58	ASN	0	-0.044	-0.033	3.775	8.956	9.302	-0.001	-0.101	-0.244	0.000
6	A	46	THR	0	0.000	0.005	8.051	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	47	GLN	0	-0.055	-0.024	10.149	1.019	1.019	0.000	0.000	0.000	0.000
8	A	48	VAL	0	-0.008	-0.005	13.945	-0.446	-0.446	0.000	0.000	0.000	0.000
9	A	49	SER	0	-0.004	-0.006	16.265	0.937	0.937	0.000	0.000	0.000	0.000
10	A	50	GLY	0	0.056	0.034	19.644	0.095	0.095	0.000	0.000	0.000	0.000
11	A	51	PRO	0	0.007	0.015	19.062	-0.847	-0.847	0.000	0.000	0.000	0.000
12	A	52	VAL	0	-0.001	0.007	17.568	-0.558	-0.558	0.000	0.000	0.000	0.000
13	A	53	TYR	0	0.007	-0.011	11.854	-0.649	-0.649	0.000	0.000	0.000	0.000
14	A	54	VAL	0	0.040	0.012	11.083	1.066	1.066	0.000	0.000	0.000	0.000
15	A	55	VAL	0	-0.043	-0.026	8.993	-1.756	-1.756	0.000	0.000	0.000	0.000
16	A	56	GLU	-1	-0.886	-0.947	6.427	-36.236	-36.236	0.000	0.000	0.000	0.000
17	A	57	ASP	-1	-0.774	-0.916	6.558	-37.395	-37.395	0.000	0.000	0.000	0.000
19	A	59	TYR	0	-0.016	0.000	6.485	-1.472	-1.472	0.000	0.000	0.000	0.000
20	A	60	TYR	0	-0.006	-0.010	9.709	1.851	1.851	0.000	0.000	0.000	0.000
21	A	67	VAL	0	0.012	0.019	12.075	-0.608	-0.608	0.000	0.000	0.000	0.000
22	A	68	GLN	0	0.030	0.019	8.588	0.965	0.965	0.000	0.000	0.000	0.000
23	A	69	GLU	-1	-0.859	-0.892	10.973	-20.372	-20.372	0.000	0.000	0.000	0.000
24	A	70	ASN	0	-0.023	-0.016	10.697	-4.897	-4.897	0.000	0.000	0.000	0.000
25	A	71	SER	0	0.007	-0.022	12.544	2.873	2.873	0.000	0.000	0.000	0.000
26	A	72	MET	0	-0.033	0.000	13.620	-1.131	-1.131	0.000	0.000	0.000	0.000
27	A	73	VAL	0	-0.027	-0.015	13.294	0.302	0.302	0.000	0.000	0.000	0.000
28	A	74	TYR	0	0.020	0.014	16.005	0.105	0.105	0.000	0.000	0.000	0.000
29	A	75	PHE	0	-0.010	-0.020	13.834	0.489	0.489	0.000	0.000	0.000	0.000
30	A	76	GLY	0	0.057	0.034	19.581	0.425	0.425	0.000	0.000	0.000	0.000
31	A	77	ALA	0	-0.027	-0.019	23.351	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	78	LYS	1	0.865	0.911	26.461	9.880	9.880	0.000	0.000	0.000	0.000
33	A	79	GLY	0	0.037	0.002	23.289	0.118	0.118	0.000	0.000	0.000	0.000
34	A	80	VAL	0	-0.041	-0.001	17.024	0.012	0.012	0.000	0.000	0.000	0.000
35	A	81	THR	0	0.018	0.004	20.289	0.371	0.371	0.000	0.000	0.000	0.000
36	A	82	VAL	0	-0.012	-0.007	15.503	-0.701	-0.701	0.000	0.000	0.000	0.000
37	A	83	VAL	0	-0.024	-0.010	17.322	1.085	1.085	0.000	0.000	0.000	0.000
38	A	84	GLY	0	0.068	0.047	17.075	-0.870	-0.870	0.000	0.000	0.000	0.000
39	A	85	ALA	0	-0.037	-0.022	16.365	-0.704	-0.704	0.000	0.000	0.000	0.000
40	A	86	THR	0	0.028	0.023	11.617	-0.964	-0.964	0.000	0.000	0.000	0.000
41	A	87	TRP	0	0.026	0.008	12.332	3.015	3.015	0.000	0.000	0.000	0.000
42	A	88	THR	0	-0.034	0.002	13.612	1.327	1.327	0.000	0.000	0.000	0.000
43	A	89	PRO	0	0.004	-0.007	14.921	-0.693	-0.693	0.000	0.000	0.000	0.000
44	A	90	ASP	-1	-0.900	-0.942	11.243	-24.150	-24.150	0.000	0.000	0.000	0.000
45	A	91	THR	0	0.047	0.014	9.799	-0.442	-0.442	0.000	0.000	0.000	0.000
46	A	92	ALA	0	0.012	0.022	10.841	-1.049	-1.049	0.000	0.000	0.000	0.000
47	A	93	ARG	1	0.975	0.990	12.590	19.955	19.955	0.000	0.000	0.000	0.000
48	A	94	GLU	-1	-0.822	-0.891	7.263	-29.794	-29.794	0.000	0.000	0.000	0.000
49	A	95	LEU	0	0.063	0.026	8.939	-0.870	-0.870	0.000	0.000	0.000	0.000
50	A	96	HIS	0	0.036	0.026	10.484	0.547	0.547	0.000	0.000	0.000	0.000
51	A	97	LYS	1	0.725	0.833	8.138	28.948	28.948	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.025	-0.001	5.455	0.656	0.656	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.034	0.010	9.638	1.278	1.278	0.000	0.000	0.000	0.000
54	A	100	LYS	1	0.883	0.942	13.132	18.844	18.844	0.000	0.000	0.000	0.000
55	A	102	ARG	1	0.900	0.959	9.503	24.988	24.988	0.000	0.000	0.000	0.000
56	A	103	VAL	0	-0.007	0.023	12.187	0.233	0.233	0.000	0.000	0.000	0.000
57	A	104	SER	0	-0.009	-0.014	14.939	1.482	1.482	0.000	0.000	0.000	0.000
58	A	105	ARG	1	0.975	0.989	17.920	11.545	11.545	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.824	0.915	20.569	12.780	12.780	0.000	0.000	0.000	0.000
60	A	108	PRO	0	0.035	0.024	20.582	-0.616	-0.616	0.000	0.000	0.000	0.000
61	A	109	VAL	0	0.013	0.004	17.711	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	110	LEU	0	-0.056	-0.004	20.880	0.472	0.472	0.000	0.000	0.000	0.000
63	A	111	GLU	-1	-0.870	-0.938	22.809	-11.771	-11.771	0.000	0.000	0.000	0.000
64	A	112	VAL	0	0.021	0.015	18.750	-0.572	-0.572	0.000	0.000	0.000	0.000
65	A	113	ILE	0	-0.010	-0.003	21.152	0.613	0.613	0.000	0.000	0.000	0.000
66	A	114	ASN	0	-0.019	-0.019	21.042	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	115	THR	0	0.028	-0.010	21.206	0.409	0.409	0.000	0.000	0.000	0.000
68	A	116	ASN	0	0.009	-0.004	23.008	0.006	0.006	0.000	0.000	0.000	0.000
69	A	117	TYR	0	0.000	-0.014	24.189	-0.602	-0.602	0.000	0.000	0.000	0.000
70	A	118	HIS	1	0.835	0.934	22.365	12.924	12.924	0.000	0.000	0.000	0.000
71	A	119	THR	0	0.074	0.020	19.897	-0.296	-0.296	0.000	0.000	0.000	0.000
72	A	120	ASP	-1	-0.762	-0.857	16.632	-17.486	-17.486	0.000	0.000	0.000	0.000
73	A	121	ARG	1	0.752	0.846	15.576	18.108	18.108	0.000	0.000	0.000	0.000
74	A	122	ALA	0	0.019	0.003	19.456	0.185	0.185	0.000	0.000	0.000	0.000
75	A	123	GLY	0	0.068	0.044	18.711	0.446	0.446	0.000	0.000	0.000	0.000
76	A	124	GLY	0	-0.029	-0.010	16.960	0.103	0.103	0.000	0.000	0.000	0.000
77	A	125	ASN	0	0.011	-0.025	17.570	-0.255	-0.255	0.000	0.000	0.000	0.000
78	A	126	ALA	0	0.000	0.001	20.766	0.451	0.451	0.000	0.000	0.000	0.000
79	A	127	TYR	0	0.003	-0.003	16.340	0.317	0.317	0.000	0.000	0.000	0.000
80	A	128	TRP	0	0.007	0.000	14.540	0.585	0.585	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.887	0.943	20.388	11.935	11.935	0.000	0.000	0.000	0.000
82	A	130	SER	0	-0.079	-0.037	20.689	0.321	0.321	0.000	0.000	0.000	0.000
83	A	131	ILE	0	-0.054	-0.026	18.338	0.235	0.235	0.000	0.000	0.000	0.000
84	A	133	GLY	0	0.003	0.006	22.227	0.165	0.165	0.000	0.000	0.000	0.000
85	A	134	ALA	0	-0.028	0.004	21.931	0.298	0.298	0.000	0.000	0.000	0.000
86	A	135	LYS	1	0.905	0.947	23.887	10.793	10.793	0.000	0.000	0.000	0.000
87	A	136	VAL	0	0.020	0.010	22.967	-0.485	-0.485	0.000	0.000	0.000	0.000
88	A	137	VAL	0	-0.001	-0.003	24.688	0.593	0.593	0.000	0.000	0.000	0.000
89	A	138	SER	0	0.007	-0.010	25.550	-0.511	-0.511	0.000	0.000	0.000	0.000
90	A	139	THR	0	0.082	0.049	27.986	0.385	0.385	0.000	0.000	0.000	0.000
91	A	140	ARG	1	0.871	0.891	31.160	8.465	8.465	0.000	0.000	0.000	0.000
92	A	141	GLN	0	0.036	0.018	32.886	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	142	THR	0	-0.025	-0.031	26.666	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	143	ARG	1	0.872	0.922	29.686	9.061	9.061	0.000	0.000	0.000	0.000
95	A	144	ASP	-1	-0.874	-0.938	30.964	-8.959	-8.959	0.000	0.000	0.000	0.000
96	A	145	LEU	0	0.033	0.019	31.116	0.072	0.072	0.000	0.000	0.000	0.000
97	A	146	MET	0	-0.051	-0.001	25.180	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	147	LYS	1	0.906	0.943	29.715	8.725	8.725	0.000	0.000	0.000	0.000
99	A	148	SER	0	-0.051	-0.051	32.801	0.122	0.122	0.000	0.000	0.000	0.000
100	A	149	ASP	-1	-0.761	-0.855	30.827	-9.873	-9.873	0.000	0.000	0.000	0.000
101	A	150	TRP	0	-0.090	-0.044	21.826	-0.398	-0.398	0.000	0.000	0.000	0.000
102	A	151	ALA	0	0.030	0.005	27.430	-0.389	-0.389	0.000	0.000	0.000	0.000
103	A	152	GLU	-1	-0.901	-0.939	29.031	-10.293	-10.293	0.000	0.000	0.000	0.000
104	A	153	ILE	0	-0.030	-0.013	23.718	-0.313	-0.313	0.000	0.000	0.000	0.000
105	A	154	VAL	0	0.011	0.027	23.581	-0.725	-0.725	0.000	0.000	0.000	0.000
106	A	155	ALA	0	0.053	0.022	24.567	-0.364	-0.364	0.000	0.000	0.000	0.000
107	A	156	PHE	0	-0.071	-0.028	23.852	0.060	0.060	0.000	0.000	0.000	0.000
108	A	157	THR	0	-0.002	-0.015	19.801	-0.376	-0.376	0.000	0.000	0.000	0.000
109	A	158	ARG	1	0.897	0.942	21.751	13.041	13.041	0.000	0.000	0.000	0.000
110	A	159	LYS	1	0.868	0.934	23.398	11.651	11.651	0.000	0.000	0.000	0.000
111	A	160	GLY	0	-0.038	-0.006	21.539	0.156	0.156	0.000	0.000	0.000	0.000
112	A	161	LEU	0	-0.024	-0.004	16.081	-0.739	-0.739	0.000	0.000	0.000	0.000
113	A	162	PRO	0	0.007	0.005	19.636	0.053	0.053	0.000	0.000	0.000	0.000
114	A	163	GLU	-1	-0.877	-0.952	16.005	-17.728	-17.728	0.000	0.000	0.000	0.000
115	A	164	TYR	0	-0.036	-0.035	16.773	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	165	PRO	0	-0.029	-0.010	17.585	1.015	1.015	0.000	0.000	0.000	0.000
117	A	166	ASP	-1	-0.910	-0.966	20.509	-11.911	-11.911	0.000	0.000	0.000	0.000
118	A	167	LEU	0	-0.052	-0.010	19.099	0.218	0.218	0.000	0.000	0.000	0.000
119	A	168	PRO	0	0.049	0.030	23.440	0.373	0.373	0.000	0.000	0.000	0.000
120	A	169	LEU	0	0.002	-0.003	25.424	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	170	VAL	0	-0.028	-0.016	24.313	0.306	0.306	0.000	0.000	0.000	0.000
122	A	171	LEU	0	0.008	0.004	25.743	-0.333	-0.333	0.000	0.000	0.000	0.000
123	A	172	PRO	0	0.011	-0.003	26.732	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	173	ASN	0	-0.033	-0.021	28.104	0.054	0.054	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.008	0.006	29.060	0.283	0.283	0.000	0.000	0.000	0.000
126	A	175	VAL	0	-0.016	-0.008	29.860	-0.304	-0.304	0.000	0.000	0.000	0.000
127	A	176	HIS	0	-0.007	0.008	29.896	0.469	0.469	0.000	0.000	0.000	0.000
128	A	177	ASP	-1	-0.793	-0.872	33.756	-8.645	-8.645	0.000	0.000	0.000	0.000
129	A	178	GLY	0	0.021	0.013	35.087	0.212	0.212	0.000	0.000	0.000	0.000
130	A	179	ASP	-1	-0.844	-0.915	32.263	-9.819	-9.819	0.000	0.000	0.000	0.000
131	A	180	PHE	0	-0.034	-0.019	26.905	0.158	0.158	0.000	0.000	0.000	0.000
132	A	181	THR	0	-0.036	-0.024	29.143	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	182	LEU	0	-0.004	-0.001	25.060	0.201	0.201	0.000	0.000	0.000	0.000
134	A	183	GLN	0	-0.033	-0.039	23.228	0.386	0.386	0.000	0.000	0.000	0.000
135	A	184	GLU	-1	-0.834	-0.901	27.269	-9.817	-9.817	0.000	0.000	0.000	0.000
136	A	185	GLY	0	0.008	0.020	30.020	0.230	0.230	0.000	0.000	0.000	0.000
137	A	186	LYS	1	0.810	0.888	26.454	10.622	10.622	0.000	0.000	0.000	0.000
138	A	187	VAL	0	0.020	0.016	22.985	-0.476	-0.476	0.000	0.000	0.000	0.000
139	A	188	ARG	1	0.893	0.937	25.557	10.437	10.437	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.020	0.018	26.349	-0.331	-0.331	0.000	0.000	0.000	0.000
141	A	190	PHE	0	-0.009	-0.011	27.682	0.395	0.395	0.000	0.000	0.000	0.000
142	A	191	TYR	0	0.003	-0.009	29.242	-0.280	-0.280	0.000	0.000	0.000	0.000
143	A	192	ALA	0	0.025	0.013	31.125	0.237	0.237	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.002	0.012	32.914	0.235	0.235	0.000	0.000	0.000	0.000
145	A	194	PRO	0	0.000	0.015	31.795	-0.356	-0.356	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.036	0.005	28.201	0.049	0.049	0.000	0.000	0.000	0.000
147	A	196	HIS	0	-0.020	-0.004	22.724	0.110	0.110	0.000	0.000	0.000	0.000
148	A	197	THR	0	-0.016	-0.024	26.349	-0.230	-0.230	0.000	0.000	0.000	0.000
149	A	198	PRO	0	0.043	0.005	28.567	0.053	0.053	0.000	0.000	0.000	0.000
150	A	199	ASP	-1	-0.736	-0.839	28.373	-11.323	-11.323	0.000	0.000	0.000	0.000
151	A	200	GLY	0	-0.023	0.005	26.699	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	201	ILE	0	-0.046	-0.016	25.527	0.315	0.315	0.000	0.000	0.000	0.000
153	A	202	PHE	0	0.011	0.004	24.792	-0.676	-0.676	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.020	-0.026	22.422	0.314	0.314	0.000	0.000	0.000	0.000
155	A	204	TYR	0	-0.030	-0.034	23.550	-0.289	-0.289	0.000	0.000	0.000	0.000
156	A	205	PHE	0	0.013	0.003	20.137	0.120	0.120	0.000	0.000	0.000	0.000
157	A	209	PRO	0	0.007	0.002	24.793	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	210	ASP	-1	-0.839	-0.891	26.285	-10.676	-10.676	0.000	0.000	0.000	0.000
159	A	211	GLU	-1	-0.879	-0.965	21.818	-12.854	-12.854	0.000	0.000	0.000	0.000
160	A	215	GLN	0	-0.027	-0.007	24.353	-0.268	-0.268	0.000	0.000	0.000	0.000
161	A	216	VAL	0	0.039	0.024	19.380	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	217	LEU	0	0.002	-0.001	22.464	0.446	0.446	0.000	0.000	0.000	0.000
163	A	218	TYR	0	-0.024	-0.023	16.488	-0.236	-0.236	0.000	0.000	0.000	0.000
164	A	219	GLY	0	0.069	0.030	20.572	0.739	0.739	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.027	0.018	18.856	0.390	0.390	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.077	-0.013	19.493	-0.270	-0.270	0.000	0.000	0.000	0.000
167	A	222	ILE	0	-0.022	0.013	20.790	0.210	0.210	0.000	0.000	0.000	0.000
168	A	223	LEU	0	0.017	0.028	21.434	0.467	0.467	0.000	0.000	0.000	0.000
169	A	224	LYS	1	0.850	0.937	18.234	13.437	13.437	0.000	0.000	0.000	0.000
170	A	225	GLU	-1	-0.797	-0.910	16.315	-18.758	-18.758	0.000	0.000	0.000	0.000
171	A	226	LYS	1	0.909	0.941	16.011	19.857	19.857	0.000	0.000	0.000	0.000
172	A	231	LEU	0	0.032	0.027	21.024	-0.158	-0.158	0.000	0.000	0.000	0.000
173	A	232	GLY	0	0.046	0.027	22.629	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	233	ASN	0	0.014	-0.017	23.302	0.463	0.463	0.000	0.000	0.000	0.000
175	A	234	LEU	0	-0.001	-0.006	26.021	0.378	0.378	0.000	0.000	0.000	0.000
176	A	235	SER	0	-0.011	-0.004	27.342	0.139	0.139	0.000	0.000	0.000	0.000
177	A	236	PHE	0	0.042	0.023	26.024	0.061	0.061	0.000	0.000	0.000	0.000
178	A	237	ALA	0	-0.009	0.003	28.231	0.068	0.068	0.000	0.000	0.000	0.000
179	A	238	ASP	-1	-0.844	-0.909	30.211	-8.746	-8.746	0.000	0.000	0.000	0.000
180	A	239	VAL	0	-0.008	-0.019	31.560	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	240	LYS	1	0.847	0.921	33.188	8.346	8.346	0.000	0.000	0.000	0.000
182	A	241	ALA	0	-0.017	-0.006	34.955	0.061	0.061	0.000	0.000	0.000	0.000
183	A	242	TYR	0	-0.005	-0.022	24.706	-0.166	-0.166	0.000	0.000	0.000	0.000
184	A	243	PRO	0	0.020	0.000	31.321	-0.184	-0.184	0.000	0.000	0.000	0.000
185	A	244	GLN	0	-0.002	-0.004	32.711	0.060	0.060	0.000	0.000	0.000	0.000
186	A	245	THR	0	-0.020	-0.019	30.203	0.235	0.235	0.000	0.000	0.000	0.000
187	A	246	LEU	0	-0.015	0.001	27.167	-0.141	-0.141	0.000	0.000	0.000	0.000
188	A	247	GLU	-1	-0.788	-0.854	30.961	-9.280	-9.280	0.000	0.000	0.000	0.000
189	A	248	ARG	1	0.840	0.906	34.403	9.127	9.127	0.000	0.000	0.000	0.000
190	A	249	LEU	0	-0.003	-0.001	27.188	0.073	0.073	0.000	0.000	0.000	0.000
191	A	250	LYS	1	0.835	0.913	30.950	9.868	9.868	0.000	0.000	0.000	0.000
192	A	251	ALA	0	-0.044	-0.018	33.028	0.220	0.220	0.000	0.000	0.000	0.000
193	A	252	MET	0	-0.020	-0.015	32.408	0.151	0.151	0.000	0.000	0.000	0.000
194	A	253	LYS	1	0.813	0.918	34.064	8.800	8.800	0.000	0.000	0.000	0.000
195	A	254	LEU	0	0.029	0.027	29.238	0.043	0.043	0.000	0.000	0.000	0.000
196	A	255	PRO	0	-0.004	0.002	30.634	-0.198	-0.198	0.000	0.000	0.000	0.000
197	A	256	ILE	0	-0.006	0.012	24.811	-0.343	-0.343	0.000	0.000	0.000	0.000
198	A	257	LYS	1	0.933	0.973	24.428	11.851	11.851	0.000	0.000	0.000	0.000
199	A	258	THR	0	-0.040	-0.023	18.659	-0.396	-0.396	0.000	0.000	0.000	0.000
200	A	259	VAL	0	-0.021	-0.001	21.016	0.366	0.366	0.000	0.000	0.000	0.000
201	A	260	ILE	0	-0.014	-0.006	15.215	-0.715	-0.715	0.000	0.000	0.000	0.000
202	A	261	GLY	0	0.008	0.005	17.011	0.771	0.771	0.000	0.000	0.000	0.000
203	A	262	GLY	0	0.027	0.014	15.361	-1.443	-1.443	0.000	0.000	0.000	0.000
204	A	263	HIS	1	0.768	0.845	14.267	19.465	19.465	0.000	0.000	0.000	0.000
205	A	264	ASP	-1	-0.785	-0.871	13.627	-17.809	-17.809	0.000	0.000	0.000	0.000
206	A	265	SER	0	0.063	0.041	11.901	-2.191	-2.191	0.000	0.000	0.000	0.000
207	A	266	PRO	0	-0.016	0.008	10.985	2.182	2.182	0.000	0.000	0.000	0.000
208	A	267	LEU	0	0.003	-0.009	12.932	1.720	1.720	0.000	0.000	0.000	0.000
209	A	289	HIS	1	0.853	0.935	15.693	17.976	17.976	0.000	0.000	0.000	0.000
210	A	290	GLY	0	0.113	0.070	19.414	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	291	PRO	0	0.005	-0.014	22.954	-0.252	-0.252	0.000	0.000	0.000	0.000
212	A	292	GLU	-1	-0.845	-0.923	24.328	-12.673	-12.673	0.000	0.000	0.000	0.000
213	A	293	LEU	0	-0.034	-0.017	19.623	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	294	ILE	0	-0.028	-0.017	23.574	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	295	ASP	-1	-0.815	-0.917	26.402	-10.410	-10.410	0.000	0.000	0.000	0.000
216	A	296	HIS	0	-0.039	-0.013	22.388	0.540	0.540	0.000	0.000	0.000	0.000
217	A	297	TYR	0	-0.047	-0.045	23.025	0.270	0.270	0.000	0.000	0.000	0.000
218	A	298	GLU	0	-0.067	-0.082	25.831	0.267	0.267	0.000	0.000	0.000	0.000
219	A	299	ALA	0	-0.013	-0.010	29.215	0.386	0.386	0.000	0.000	0.000	0.000
220	A	300	LEU	0	-0.037	-0.013	24.132	0.217	0.217	0.000	0.000	0.000	0.000
221	A	301	ILE	0	-0.026	-0.017	28.447	0.224	0.224	0.000	0.000	0.000	0.000
222	A	302	LYS	1	0.915	0.950	30.108	9.260	9.260	0.000	0.000	0.000	0.000
223	A	303	ALA	0	0.009	0.023	31.618	0.334	0.334	0.000	0.000	0.000	0.000
224	A	304	ALA	0	-0.004	0.019	30.505	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	305	PRO	0	-0.001	0.003	31.486	0.355	0.355	0.000	0.000	0.000	0.000
226	A	306	GLN	0	0.006	-0.014	33.963	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	307	SER	-1	-0.866	-0.916	34.880	-8.237	-8.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ALA)