FMO DATABASE

FMODB ID: Z95ZN

Calculation Name: 1G57-A-Xray549

Preferred Name:

Target Type:

Ligand Name: cesium ion

Ligand 3-letter code: CS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G57

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7J0

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2321013.916831
FMO2-HF: Nuclear repulsion	2239996.272448
FMO2-HF: Total energy	-81017.644383
FMO2-MP2: Total energy	-81246.494935

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-150.56	-145.966	3.511	-2.753	-5.349	-0.011

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.920

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	7	SER	0	0.026	0.023	3.143	1.198	4.757	0.002	-1.653	-1.907	-0.006
28	A	32	LEU	0	-0.007	-0.024	3.472	-0.185	0.090	0.007	-0.053	-0.230	0.000
35	A	39	ASN	0	-0.037	-0.010	4.986	-3.859	-3.751	-0.001	-0.002	-0.104	0.000
181	A	185	ALA	0	0.088	0.045	2.191	-0.751	-1.108	2.555	-0.725	-1.472	-0.002
182	A	186	PRO	0	-0.055	-0.044	3.716	-0.659	-0.212	0.009	-0.075	-0.380	0.000
183	A	187	GLU	-1	-0.744	-0.828	4.777	-20.317	-20.309	-0.001	-0.005	-0.002	0.000
185	A	189	ILE	0	-0.004	-0.008	2.565	0.065	0.524	0.941	-0.231	-1.169	-0.003
197	A	201	THR	0	0.032	0.023	4.606	0.552	0.647	-0.001	-0.009	-0.085	0.000
4	A	8	SER	0	-0.025	-0.013	4.805	4.563	4.563	0.000	0.000	0.000	0.000
5	A	9	PHE	0	-0.028	-0.010	5.409	4.468	4.468	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.048	0.041	8.580	3.097	3.097	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.059	-0.075	8.021	-4.768	-4.768	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.017	0.002	8.406	0.491	0.491	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.025	0.005	10.218	0.989	0.989	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.816	-0.864	12.246	-22.565	-22.565	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.744	0.842	5.831	40.386	40.386	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.043	0.026	11.184	0.959	0.959	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.842	-0.905	13.912	-15.056	-15.056	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.028	-0.019	12.122	2.248	2.248	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.006	-0.008	12.770	0.723	0.723	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.030	-0.017	14.681	1.057	1.057	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.037	-0.017	17.969	0.946	0.946	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.012	-0.004	16.082	0.675	0.675	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.010	0.005	17.486	0.819	0.819	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.863	0.932	19.935	14.610	14.610	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.898	-0.919	20.690	-14.122	-14.122	0.000	0.000	0.000	0.000
22	A	26	GLY	0	-0.010	0.003	22.718	0.288	0.288	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.733	0.845	16.152	16.224	16.224	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.036	0.011	17.084	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.045	-0.034	12.207	-0.673	-0.673	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.047	-0.004	8.860	1.352	1.352	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.016	-0.004	9.414	-1.790	-1.790	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.779	-0.892	6.321	-28.608	-28.608	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.828	-0.880	7.051	-23.741	-23.741	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.795	-0.873	6.123	-25.830	-25.830	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.897	-0.959	5.993	-26.890	-26.890	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.705	0.814	6.832	23.672	23.672	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.934	-0.957	9.489	-15.773	-15.773	0.000	0.000	0.000	0.000
36	A	40	GLU	0	0.024	0.015	7.972	1.687	1.687	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.045	-0.012	7.287	-3.008	-3.008	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.839	-0.920	9.066	-16.379	-16.379	0.000	0.000	0.000	0.000
39	A	43	MET	0	-0.078	-0.029	12.170	-0.681	-0.681	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.026	-0.008	14.246	1.138	1.138	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.037	0.000	16.504	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	46	PRO	0	0.098	0.043	19.810	0.280	0.280	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.015	-0.011	22.866	0.288	0.288	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.851	-0.941	25.574	-10.080	-10.080	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.069	-0.029	24.505	0.128	0.128	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.038	0.021	21.270	0.194	0.194	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.005	-0.024	25.003	0.380	0.380	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.032	0.009	26.035	-0.177	-0.177	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.845	-0.915	25.816	-10.464	-10.464	0.000	0.000	0.000	0.000
50	A	54	GLN	0	0.019	0.015	21.759	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	55	MET	0	0.002	0.025	21.941	-0.420	-0.420	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.002	-0.008	23.569	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.051	-0.013	17.920	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.001	-0.031	18.371	-0.312	-0.312	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.035	-0.020	20.058	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.740	0.835	19.957	12.986	12.986	0.000	0.000	0.000	0.000
57	A	61	HIS	0	0.015	0.000	16.485	-0.248	-0.248	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.078	0.035	16.393	-0.910	-0.910	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.003	-0.024	17.840	0.674	0.674	0.000	0.000	0.000	0.000
60	A	64	GLY	0	-0.003	0.003	19.385	0.590	0.590	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.043	-0.021	21.410	0.674	0.674	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.001	-0.006	21.226	-0.297	-0.297	0.000	0.000	0.000	0.000
63	A	67	CYS	0	-0.017	-0.008	20.862	0.697	0.697	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.039	-0.015	22.023	-0.302	-0.302	0.000	0.000	0.000	0.000
65	A	69	CYS	0	-0.005	0.025	20.559	0.152	0.152	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.013	0.000	23.238	0.221	0.221	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.077	0.035	26.097	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.722	-0.846	28.212	-8.946	-8.946	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.875	-0.936	30.757	-8.557	-8.557	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.823	0.905	30.489	9.119	9.119	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.840	0.875	30.655	8.987	8.987	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.837	0.918	32.606	8.773	8.773	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.068	-0.036	35.635	0.064	0.064	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.011	-0.007	32.533	0.179	0.179	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.920	-0.952	36.517	-7.346	-7.346	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.003	0.023	31.731	0.040	0.040	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.010	0.008	34.094	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.001	-0.005	28.268	-0.201	-0.201	0.000	0.000	0.000	0.000
79	A	83	MET	0	-0.047	-0.023	28.780	0.222	0.222	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.017	-0.011	30.313	0.210	0.210	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.945	-0.963	32.670	-7.719	-7.719	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.025	-0.018	33.192	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	87	ASN	0	0.001	0.006	26.372	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.013	0.003	28.845	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.034	-0.020	23.897	-0.312	-0.312	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.030	0.006	21.470	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.010	0.005	16.177	0.410	0.410	0.000	0.000	0.000	0.000
88	A	92	GLY	0	-0.008	0.008	20.783	-0.176	-0.176	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.018	-0.015	21.253	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.024	0.021	23.040	0.488	0.488	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.032	0.006	22.538	0.091	0.091	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.030	-0.019	26.767	0.218	0.218	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.013	-0.004	30.006	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.014	-0.001	29.038	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	99	ILE	0	0.013	-0.001	30.065	0.281	0.281	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.744	-0.859	32.052	-8.806	-8.806	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.010	0.006	34.611	0.093	0.093	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.063	-0.028	36.376	0.091	0.091	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.909	-0.959	39.647	-6.627	-6.627	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.033	-0.019	38.946	-0.200	-0.200	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.052	-0.011	35.278	-0.191	-0.191	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.055	-0.034	37.464	0.201	0.201	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.010	-0.014	35.821	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.006	0.004	33.919	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.021	-0.027	30.233	-0.306	-0.306	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.019	-0.014	29.792	-0.432	-0.432	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.070	0.023	27.739	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.055	0.023	29.003	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.747	-0.833	31.996	-8.206	-8.206	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.889	0.945	25.491	10.503	10.503	0.000	0.000	0.000	0.000
111	A	115	ILE	0	0.014	0.006	26.225	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.031	-0.024	29.598	0.060	0.060	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.031	-0.028	31.001	0.198	0.198	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.004	-0.004	26.478	0.032	0.032	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.909	0.937	29.111	9.735	9.735	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.005	0.012	32.009	0.129	0.129	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.010	0.008	30.742	0.107	0.107	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.011	-0.002	28.095	0.016	0.016	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.012	0.026	31.545	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.845	-0.916	34.959	-8.699	-8.699	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.045	-0.032	37.112	0.161	0.161	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.009	0.019	36.185	0.186	0.186	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.960	0.974	38.244	6.829	6.829	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.014	0.003	38.866	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.015	-0.006	39.874	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.822	-0.901	38.317	-7.354	-7.354	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.033	-0.014	33.651	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.012	0.021	37.420	0.231	0.231	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.792	0.871	36.132	7.526	7.526	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.028	-0.010	34.506	0.214	0.214	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.016	-0.012	33.290	0.188	0.188	0.000	0.000	0.000	0.000
132	A	136	HIS	1	0.798	0.875	29.988	8.514	8.514	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.025	0.027	26.592	-0.337	-0.337	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.038	0.008	24.753	0.379	0.379	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.016	0.001	25.136	-0.440	-0.440	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.014	0.008	20.510	0.093	0.093	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.852	0.916	24.544	10.185	10.185	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.016	0.012	22.339	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	143	GLN	0	-0.047	-0.031	22.685	0.852	0.852	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.011	-0.001	23.779	-0.246	-0.246	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.043	0.035	24.458	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.043	0.035	20.867	-0.345	-0.345	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.005	-0.019	14.912	0.272	0.272	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.045	-0.006	17.460	-0.355	-0.355	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.094	-0.050	19.733	0.362	0.362	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.785	0.862	18.744	13.934	13.934	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.067	0.047	14.879	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.006	0.004	14.100	-0.707	-0.707	0.000	0.000	0.000	0.000
149	A	153	HIS	0	0.032	-0.010	9.834	0.613	0.613	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.021	-0.012	14.825	0.268	0.268	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.763	-0.869	17.945	-13.386	-13.386	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.050	0.021	13.956	0.275	0.275	0.000	0.000	0.000	0.000
153	A	157	THR	0	0.004	-0.010	16.020	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.036	-0.015	18.028	0.399	0.399	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.746	-0.847	17.969	-14.244	-14.244	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.005	-0.004	13.687	0.132	0.132	0.000	0.000	0.000	0.000
157	A	161	MET	0	-0.023	0.009	18.378	0.356	0.356	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.041	-0.037	21.746	0.350	0.350	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.006	-0.001	18.837	0.347	0.347	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.014	-0.002	20.492	0.046	0.046	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.015	-0.002	22.298	0.300	0.300	0.000	0.000	0.000	0.000
162	A	166	PHE	0	-0.065	-0.021	22.893	0.444	0.444	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.845	0.913	26.637	9.304	9.304	0.000	0.000	0.000	0.000
164	A	168	PRO	0	-0.014	-0.008	25.270	-0.400	-0.400	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.027	-0.034	25.215	0.225	0.225	0.000	0.000	0.000	0.000
166	A	170	GLY	0	-0.001	0.003	21.746	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.043	-0.020	20.947	0.245	0.245	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.004	0.007	16.526	-0.430	-0.430	0.000	0.000	0.000	0.000
169	A	173	CYS	0	-0.085	-0.027	16.616	0.912	0.912	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.747	-0.830	13.936	-15.106	-15.106	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.031	-0.024	10.347	0.740	0.740	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.026	-0.022	12.989	-0.452	-0.452	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.063	-0.036	11.886	0.021	0.021	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.810	-0.886	15.751	-12.909	-12.909	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.897	-0.916	16.846	-14.962	-14.962	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.015	-0.001	18.965	0.386	0.386	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.098	-0.070	14.687	-0.564	-0.564	0.000	0.000	0.000	0.000
178	A	182	MET	0	0.016	0.007	12.597	0.223	0.223	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.005	0.005	9.937	-0.668	-0.668	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.897	0.922	7.164	18.798	18.798	0.000	0.000	0.000	0.000
184	A	188	CYS	0	0.005	0.010	5.991	1.946	1.946	0.000	0.000	0.000	0.000
186	A	190	GLU	-1	-0.901	-0.933	6.717	-17.782	-17.782	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.026	-0.009	9.657	2.083	2.083	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.038	0.013	9.640	1.504	1.504	0.000	0.000	0.000	0.000
189	A	193	ASN	0	-0.004	0.002	9.123	2.017	2.017	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.812	0.901	12.703	19.506	19.506	0.000	0.000	0.000	0.000
191	A	195	HIS	1	0.824	0.915	14.776	17.530	17.530	0.000	0.000	0.000	0.000
192	A	196	ASN	0	-0.018	0.006	15.908	0.383	0.383	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.023	0.010	13.067	0.766	0.766	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.002	0.017	11.834	-1.068	-1.068	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.028	-0.015	5.871	-0.280	-0.280	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.028	-0.014	8.200	-1.202	-1.202	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.011	-0.014	7.635	2.225	2.225	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.938	-0.972	7.999	-28.725	-28.725	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.803	-0.873	8.021	-34.354	-34.354	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.001	-0.002	10.589	1.771	1.771	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.016	-0.006	13.169	1.488	1.488	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.036	0.019	13.114	1.077	1.077	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.088	-0.073	14.633	1.082	1.082	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.772	0.860	16.390	15.177	15.177	0.000	0.000	0.000	0.000
206	A	210	GLN	0	0.036	0.021	17.524	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.053	-0.020	18.403	0.546	0.546	0.000	0.000	0.000	0.000
208	A	212	HIS	1	0.705	0.838	18.719	15.771	15.771	0.000	0.000	0.000	0.000
209	A	213	GLU	-2	-1.854	-1.902	22.756	-24.585	-24.585	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)