FMO DATABASE

FMODB ID: ZLG5N

Calculation Name: 4X2R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-cyclohexyl-1-propylsulfonic acid | phosphate ion

Ligand 3-letter code: CXS | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X2R

Chain ID: A

ChEMBL ID:

UniProt ID: C0W7K4

Base Structure: X-ray

Registration Date: 2025-10-04

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2923389.116418
FMO2-HF: Nuclear repulsion	2834525.355932
FMO2-HF: Total energy	-88863.760486
FMO2-MP2: Total energy	-89128.112148

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-157.241	-155.466	0.024	-0.818	-0.98	-0.002

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.902

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	2	LEU	0	-0.002	0.011	3.511	-6.118	-4.731	0.027	-0.767	-0.647	-0.002
4	A	3	THR	0	-0.018	-0.006	4.180	2.572	2.729	-0.001	-0.008	-0.148	0.000
211	A	210	VAL	0	0.032	0.039	4.078	-0.156	-0.039	-0.001	-0.038	-0.078	0.000
216	A	215	ASP	-1	-0.768	-0.829	4.625	-40.573	-40.459	-0.001	-0.005	-0.107	0.000
5	A	4	LEU	0	-0.005	-0.007	6.462	3.107	3.107	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.035	-0.018	9.732	0.116	0.116	0.000	0.000	0.000	0.000
7	A	6	PRO	0	-0.014	0.008	12.625	0.947	0.947	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.042	0.015	15.678	0.182	0.182	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.004	0.019	18.690	0.510	0.510	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.784	-0.871	21.729	-13.504	-13.504	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.022	-0.019	24.302	0.304	0.304	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.007	-0.002	27.558	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.929	-0.953	31.090	-8.326	-8.326	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.024	-0.011	31.877	0.134	0.134	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.805	0.885	31.286	8.978	8.978	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.010	0.004	26.319	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.004	0.007	27.141	0.289	0.289	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.740	0.855	22.140	12.405	12.405	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.015	0.021	26.786	0.395	0.395	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.001	-0.012	27.558	-0.407	-0.407	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.058	-0.043	28.061	0.515	0.515	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.004	-0.006	27.382	0.057	0.057	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.949	-0.967	28.073	-9.192	-9.192	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.019	0.013	31.821	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.004	-0.005	33.479	0.228	0.228	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.048	-0.030	31.701	0.046	0.046	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.954	-0.983	31.491	-9.425	-9.425	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.061	-0.028	30.316	0.198	0.198	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.757	-0.867	30.381	-9.587	-9.587	0.000	0.000	0.000	0.000
30	A	29	TYR	0	0.009	0.000	27.663	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.005	0.008	28.895	-0.193	-0.193	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.015	-0.017	29.590	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.019	0.004	25.884	-0.340	-0.340	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.020	-0.022	24.452	-0.443	-0.443	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.901	-0.935	25.037	-10.126	-10.126	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.081	0.047	23.066	-0.379	-0.379	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.029	-0.023	20.444	-0.646	-0.646	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.842	0.893	19.920	10.508	10.508	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.876	-0.939	20.818	-12.569	-12.569	0.000	0.000	0.000	0.000
40	A	39	TRP	0	-0.067	-0.071	16.599	-0.698	-0.698	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.018	-0.005	16.196	-1.064	-1.064	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.923	-0.964	16.948	-14.186	-14.186	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.072	-0.031	16.963	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.018	-0.009	14.170	-0.774	-0.774	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.031	-0.013	11.690	-1.867	-1.867	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.937	-0.975	5.898	-35.835	-35.835	0.000	0.000	0.000	0.000
47	A	46	TRP	0	-0.035	-0.043	7.858	1.453	1.453	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.030	0.022	12.147	0.589	0.589	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.069	-0.032	15.212	0.494	0.494	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.003	0.000	16.730	0.631	0.631	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.037	0.007	20.358	0.085	0.085	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.738	-0.839	23.122	-9.901	-9.901	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.042	0.001	25.715	0.060	0.060	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.817	-0.893	28.317	-9.213	-9.213	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.005	0.011	28.918	0.199	0.199	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.048	-0.032	26.611	0.005	0.005	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.046	-0.022	28.443	0.043	0.043	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.035	-0.002	31.851	0.250	0.250	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.895	0.943	33.724	8.540	8.540	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.037	0.015	35.448	0.098	0.098	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.072	-0.065	30.592	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.010	-0.028	29.361	0.403	0.403	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.008	0.011	28.684	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.010	-0.003	28.761	-0.259	-0.259	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.014	0.004	28.414	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.029	0.008	24.128	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.798	-0.870	24.644	-10.564	-10.564	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.849	0.935	25.888	9.962	9.962	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.009	0.002	21.595	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.033	-0.028	20.363	-0.429	-0.429	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.001	0.009	21.588	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.832	-0.889	24.065	-10.825	-10.825	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.022	-0.005	18.283	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.007	0.010	18.547	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.048	-0.015	13.685	-0.709	-0.709	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.913	0.966	8.519	28.549	28.549	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.046	0.021	13.968	-0.356	-0.356	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.765	-0.842	14.184	-20.464	-20.464	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.017	-0.002	16.138	0.482	0.482	0.000	0.000	0.000	0.000
80	A	79	SER	0	0.017	0.000	19.938	0.227	0.227	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.050	0.029	21.809	0.367	0.367	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.027	-0.025	25.481	0.014	0.014	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.051	-0.025	23.260	0.351	0.351	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.810	0.895	26.254	9.773	9.773	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.767	-0.847	28.850	-9.500	-9.500	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.811	-0.904	29.191	-10.352	-10.352	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.042	0.005	30.024	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.024	-0.045	28.501	-0.282	-0.282	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.016	0.015	23.298	-0.333	-0.333	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.007	-0.022	25.596	-0.379	-0.379	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.768	0.847	27.387	9.660	9.660	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.032	0.014	23.201	-0.133	-0.133	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.006	-0.007	21.159	-0.489	-0.489	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.884	0.946	23.565	10.241	10.241	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.038	-0.025	24.633	0.175	0.175	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.007	0.013	22.186	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.020	0.006	19.298	-0.670	-0.670	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.055	-0.027	14.148	0.009	0.009	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.826	0.891	10.001	22.410	22.410	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.015	0.016	16.009	0.636	0.636	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.063	-0.052	16.257	-0.501	-0.501	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.030	0.018	19.878	0.703	0.703	0.000	0.000	0.000	0.000
103	A	102	GLY	0	0.065	0.027	22.318	-0.412	-0.412	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.056	-0.033	24.611	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.064	0.050	27.223	0.172	0.172	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.030	0.024	24.149	0.142	0.142	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.076	-0.039	26.116	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.869	-0.936	29.145	-9.347	-9.347	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.843	-0.914	30.508	-9.354	-9.354	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.006	-0.001	28.543	-0.387	-0.387	0.000	0.000	0.000	0.000
111	A	110	GLN	0	0.002	0.006	28.808	-0.213	-0.213	0.000	0.000	0.000	0.000
112	A	111	TRP	0	-0.050	-0.049	26.245	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	112	THR	0	0.010	0.002	24.173	-0.397	-0.397	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.002	0.000	24.853	-0.484	-0.484	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.896	0.951	25.686	9.512	9.512	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.012	0.008	22.865	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.006	-0.004	19.929	-0.490	-0.490	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.037	-0.017	21.186	-0.574	-0.574	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.978	-0.973	23.301	-11.693	-11.693	0.000	0.000	0.000	0.000
120	A	119	HIS	0	0.001	-0.013	20.784	-0.579	-0.579	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.025	0.015	18.300	-0.812	-0.812	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.872	-0.944	11.782	-23.941	-23.941	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.900	0.968	14.198	14.512	14.512	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.032	-0.013	16.759	0.595	0.595	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.007	0.013	14.733	-1.064	-1.064	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.009	-0.007	16.784	1.023	1.023	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.006	0.008	18.410	-0.876	-0.876	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.042	-0.021	19.323	0.861	0.861	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.781	-0.876	21.193	-13.602	-13.602	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.008	-0.005	22.168	0.611	0.611	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.953	0.976	24.946	10.196	10.196	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.013	0.008	27.692	0.380	0.380	0.000	0.000	0.000	0.000
133	A	132	THR	0	0.022	0.001	26.876	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.031	0.003	28.370	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.005	0.008	24.387	-0.391	-0.391	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.028	-0.025	27.311	0.530	0.530	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.047	0.025	28.108	-0.301	-0.301	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.869	0.920	23.646	12.611	12.611	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.031	0.007	29.370	0.321	0.321	0.000	0.000	0.000	0.000
140	A	139	TRP	0	0.062	0.027	31.088	0.345	0.345	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.100	-0.044	33.199	0.434	0.434	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.848	0.938	33.661	8.631	8.631	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.891	-0.955	32.498	-9.347	-9.347	0.000	0.000	0.000	0.000
144	A	143	GLY	0	-0.011	-0.017	30.386	0.188	0.188	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.005	0.009	30.791	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	145	ASP	-1	-0.788	-0.900	28.991	-11.279	-11.279	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.042	0.035	22.032	-0.191	-0.191	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.012	-0.020	21.706	-0.568	-0.568	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.008	-0.017	25.567	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.053	-0.026	24.240	0.112	0.112	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.007	0.005	18.896	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.795	-0.861	22.334	-13.010	-13.010	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.864	0.921	24.422	11.305	11.305	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.022	-0.013	21.409	0.112	0.112	0.000	0.000	0.000	0.000
155	A	154	ASN	0	0.020	0.030	19.257	-1.167	-1.167	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.934	-0.963	21.305	-12.626	-12.626	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.077	-0.029	23.644	0.269	0.269	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.013	0.010	20.652	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	158	CYS	0	-0.096	-0.045	18.384	-0.766	-0.766	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.867	0.925	12.754	20.420	20.420	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.802	0.858	7.139	29.397	29.397	0.000	0.000	0.000	0.000
162	A	161	TYR	0	0.010	-0.004	13.691	1.899	1.899	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.020	0.011	13.868	-1.655	-1.655	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.012	-0.008	15.955	1.108	1.108	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.026	-0.013	17.745	-0.743	-0.743	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.774	-0.845	20.337	-12.204	-12.204	0.000	0.000	0.000	0.000
167	A	166	VAL	0	0.016	-0.018	22.866	0.099	0.099	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.107	-0.068	25.700	0.473	0.473	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.890	0.932	23.286	13.225	13.225	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.820	-0.898	23.368	-13.266	-13.266	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.012	0.011	23.936	0.532	0.532	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.087	-0.056	25.646	0.124	0.124	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.031	0.004	23.745	0.246	0.246	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.008	-0.009	25.241	0.016	0.016	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.089	0.057	21.602	0.090	0.090	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.014	0.006	17.261	0.488	0.488	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.006	-0.009	19.879	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	177	THR	0	0.020	-0.007	16.927	-0.338	-0.338	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.962	-0.966	18.016	-13.641	-13.641	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.047	0.021	19.936	-0.381	-0.381	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.002	-0.003	15.204	-0.397	-0.397	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.919	0.960	15.521	17.067	17.067	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.060	-0.027	16.699	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.006	-0.003	17.057	0.338	0.338	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.010	0.009	12.915	0.047	0.047	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.022	-0.012	14.959	-0.248	-0.248	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.757	0.857	16.865	13.652	13.652	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.012	-0.030	14.713	0.400	0.400	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.008	0.009	13.958	-0.603	-0.603	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.010	0.006	12.597	-1.815	-1.815	0.000	0.000	0.000	0.000
191	A	190	PRO	0	-0.033	-0.013	8.556	0.208	0.208	0.000	0.000	0.000	0.000
192	A	191	VAL	0	-0.007	-0.019	10.568	2.227	2.227	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.017	-0.014	10.469	-2.440	-2.440	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.007	-0.003	11.973	1.990	1.990	0.000	0.000	0.000	0.000
195	A	194	SER	0	0.020	0.007	14.203	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.074	0.029	17.354	0.547	0.547	0.000	0.000	0.000	0.000
197	A	196	GLY	0	-0.030	-0.015	19.741	-0.638	-0.638	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.068	-0.037	15.340	0.406	0.406	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.059	-0.033	19.632	0.644	0.644	0.000	0.000	0.000	0.000
200	A	199	SER	0	0.010	0.000	20.614	0.292	0.292	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.086	0.033	16.940	-0.758	-0.758	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.771	-0.880	16.855	-19.231	-19.231	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.766	-0.872	17.460	-16.223	-16.223	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.011	0.003	12.354	-1.118	-1.118	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.052	0.029	12.713	-2.314	-2.314	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.075	-0.045	13.391	-1.269	-1.269	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.002	-0.014	11.909	-0.556	-0.556	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.047	0.031	9.011	-2.284	-2.284	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.797	0.885	8.813	17.383	17.383	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.044	-0.021	10.885	1.515	1.515	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.079	-0.050	6.756	-1.374	-1.374	0.000	0.000	0.000	0.000
213	A	212	GLN	0	-0.046	-0.024	8.016	3.662	3.662	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.058	0.042	8.267	2.281	2.281	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.023	-0.011	9.150	0.632	0.632	0.000	0.000	0.000	0.000
217	A	216	SER	0	0.016	-0.009	5.646	-4.009	-4.009	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.021	-0.009	8.249	2.310	2.310	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.012	0.018	11.659	-0.284	-0.284	0.000	0.000	0.000	0.000
220	A	219	VAL	0	-0.031	-0.015	14.065	0.791	0.791	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.058	0.026	16.718	0.435	0.435	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.896	0.935	20.395	10.864	10.864	0.000	0.000	0.000	0.000
223	A	222	ALA	0	0.031	0.011	20.330	0.370	0.370	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.025	0.006	16.929	0.194	0.194	0.000	0.000	0.000	0.000
225	A	224	TYR	0	-0.027	-0.041	21.421	0.628	0.628	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.097	-0.055	24.665	0.823	0.823	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.034	0.025	24.975	0.356	0.356	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.073	-0.036	23.013	0.469	0.469	0.000	0.000	0.000	0.000
229	A	228	PHE	0	-0.005	-0.002	17.454	-0.258	-0.258	0.000	0.000	0.000	0.000
230	A	229	THR	0	0.007	-0.012	20.305	-0.172	-0.172	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.048	0.019	13.958	-0.634	-0.634	0.000	0.000	0.000	0.000
232	A	231	PRO	0	0.053	0.017	15.012	-1.197	-1.197	0.000	0.000	0.000	0.000
233	A	232	GLN	0	0.017	0.029	15.190	-0.772	-0.772	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.016	0.004	14.664	-0.831	-0.831	0.000	0.000	0.000	0.000
235	A	234	LEU	0	0.016	-0.004	9.850	-1.861	-1.861	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.000	0.012	10.566	-2.272	-2.272	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.018	-0.003	12.239	-1.132	-1.132	0.000	0.000	0.000	0.000
238	A	237	ALA	0	-0.037	-0.015	8.785	-1.327	-1.327	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.000	-0.011	7.619	-5.507	-5.507	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.064	-0.025	8.688	-0.560	-0.560	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.023	-0.009	10.784	1.727	1.727	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.009	-0.002	14.217	-0.182	-0.182	0.000	0.000	0.000	0.000
243	A	242	VAL	0	0.032	-0.004	17.127	0.623	0.623	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.064	-0.034	19.057	0.698	0.698	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.894	-0.946	19.709	-14.369	-14.369	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.064	-0.023	16.559	0.198	0.198	0.000	0.000	0.000	0.000
247	A	246	GLN	0	-0.100	-0.051	19.990	-0.243	-0.243	0.000	0.000	0.000	0.000
248	A	247	ALA	-1	-0.892	-0.918	23.064	-11.364	-11.364	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)