FMO DATABASE

FMODB ID: 7NMGK

Calculation Name: 3M4F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-cyclohexyl-1-propylsulfonic acid

Ligand 3-letter code: CXS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3M4F

Chain ID: A

ChEMBL ID:

UniProt ID: Q6VAY1

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1862177.341187
FMO2-HF: Nuclear repulsion	1793693.82098
FMO2-HF: Total energy	-68483.520207
FMO2-MP2: Total energy	-68683.412615

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:25:ASN)

Summations of interaction energy for fragment #1(A:25:ASN)

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.
-294.278	-283.778	16.535	-12.062	-14.973	-0.102

Interaction energy analysis for fragmet #1(A:25:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.892

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	27	GLY	0	0.112	0.054	3.715	-5.522	-4.339	0.010	-0.464	-0.729	0.000
4	A	28	GLY	0	-0.096	-0.032	3.687	6.193	6.508	0.004	-0.064	-0.255	0.000
5	A	29	ILE	0	-0.065	-0.017	2.361	1.610	3.750	0.922	-1.086	-1.976	-0.007
6	A	30	ASP	-1	-0.829	-0.894	1.854	-74.089	-74.188	10.912	-5.780	-5.034	-0.074
7	A	31	TYR	0	0.008	0.010	3.690	6.932	7.100	0.001	-0.053	-0.116	-0.001
22	A	46	GLU	-1	-0.832	-0.926	2.637	-53.838	-52.755	1.711	-1.034	-1.760	-0.002
23	A	47	GLY	0	-0.053	-0.022	2.570	-18.758	-14.368	2.845	-2.979	-4.257	-0.009
24	A	48	ALA	0	-0.060	-0.046	3.042	-8.517	-7.187	0.132	-0.585	-0.877	-0.009
25	A	49	GLY	0	0.030	0.025	4.514	0.950	0.927	-0.001	-0.016	0.041	0.000
26	A	50	THR	0	-0.040	-0.020	5.178	3.719	3.732	-0.001	-0.001	-0.010	0.000
8	A	32	VAL	0	0.002	0.001	6.508	-1.037	-1.037	0.000	0.000	0.000	0.000
9	A	33	GLN	0	-0.032	-0.006	8.514	1.367	1.367	0.000	0.000	0.000	0.000
10	A	34	ASN	0	0.004	-0.021	11.960	0.905	0.905	0.000	0.000	0.000	0.000
11	A	35	TYR	0	-0.035	0.000	14.589	0.513	0.513	0.000	0.000	0.000	0.000
12	A	36	ASN	0	0.006	-0.014	18.243	0.009	0.009	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.075	0.022	17.488	0.257	0.257	0.000	0.000	0.000	0.000
14	A	38	ASP	-1	-0.975	-0.983	18.545	-13.299	-13.299	0.000	0.000	0.000	0.000
15	A	39	VAL	0	-0.045	-0.025	21.110	0.452	0.452	0.000	0.000	0.000	0.000
16	A	40	ALA	0	-0.026	-0.005	19.941	0.338	0.338	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.878	-0.928	19.979	-15.105	-15.105	0.000	0.000	0.000	0.000
18	A	42	PHE	0	0.000	0.002	11.179	-0.636	-0.636	0.000	0.000	0.000	0.000
19	A	43	GLN	0	-0.059	-0.019	14.192	-1.238	-1.238	0.000	0.000	0.000	0.000
20	A	44	TYR	0	-0.013	-0.023	7.231	0.186	0.186	0.000	0.000	0.000	0.000
21	A	45	ASN	0	-0.023	-0.020	6.652	-2.227	-2.227	0.000	0.000	0.000	0.000
27	A	51	TYR	0	-0.009	-0.024	8.755	-0.611	-0.611	0.000	0.000	0.000	0.000
28	A	52	THR	0	-0.065	-0.023	11.411	1.200	1.200	0.000	0.000	0.000	0.000
29	A	53	CYS	0	0.012	0.011	15.250	-0.469	-0.469	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.013	-0.002	18.232	0.287	0.287	0.000	0.000	0.000	0.000
31	A	55	TRP	0	-0.008	0.006	20.648	-0.271	-0.271	0.000	0.000	0.000	0.000
32	A	56	ASP	-1	-0.898	-0.978	24.690	-9.710	-9.710	0.000	0.000	0.000	0.000
33	A	57	GLY	0	-0.023	0.005	28.452	0.069	0.069	0.000	0.000	0.000	0.000
34	A	58	SER	0	-0.083	-0.044	29.756	0.053	0.053	0.000	0.000	0.000	0.000
35	A	59	THR	0	-0.035	-0.017	25.812	0.335	0.335	0.000	0.000	0.000	0.000
36	A	60	ASP	-1	-0.831	-0.926	24.324	-12.787	-12.787	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.008	0.014	19.458	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	62	VAL	0	0.053	0.030	16.961	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	63	VAL	0	-0.016	0.001	14.798	-0.604	-0.604	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.049	0.012	12.104	0.580	0.580	0.000	0.000	0.000	0.000
41	A	65	LEU	0	-0.034	-0.004	5.723	-1.575	-1.575	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.015	-0.005	6.992	2.573	2.573	0.000	0.000	0.000	0.000
43	A	67	TRP	0	-0.043	-0.039	5.983	-4.437	-4.437	0.000	0.000	0.000	0.000
44	A	68	SER	0	-0.039	-0.043	7.888	4.784	4.784	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.026	-0.005	9.758	3.107	3.107	0.000	0.000	0.000	0.000
46	A	70	GLY	0	0.018	0.006	11.807	-1.802	-1.802	0.000	0.000	0.000	0.000
47	A	71	ALA	0	-0.013	-0.020	13.683	0.632	0.632	0.000	0.000	0.000	0.000
48	A	72	ALA	0	0.016	0.014	15.413	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.794	0.903	9.505	28.663	28.663	0.000	0.000	0.000	0.000
50	A	74	ASP	-1	-0.857	-0.946	14.311	-17.997	-17.997	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.040	0.000	10.889	-1.788	-1.788	0.000	0.000	0.000	0.000
52	A	76	THR	0	-0.015	-0.004	11.246	3.055	3.055	0.000	0.000	0.000	0.000
53	A	77	TYR	0	-0.022	-0.026	10.848	-2.592	-2.592	0.000	0.000	0.000	0.000
54	A	78	SER	0	-0.053	-0.040	12.768	2.041	2.041	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.045	0.023	14.086	-1.172	-1.172	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.071	-0.017	16.602	1.188	1.188	0.000	0.000	0.000	0.000
57	A	81	TYR	0	0.012	-0.024	18.885	-0.641	-0.641	0.000	0.000	0.000	0.000
58	A	82	ASN	0	-0.066	-0.027	21.067	0.747	0.747	0.000	0.000	0.000	0.000
59	A	83	ALA	0	0.075	0.036	24.172	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.007	0.014	26.176	0.211	0.211	0.000	0.000	0.000	0.000
61	A	85	GLY	0	-0.030	-0.017	29.828	0.060	0.060	0.000	0.000	0.000	0.000
62	A	86	SER	0	-0.051	-0.040	27.288	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.011	0.004	28.679	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	88	SER	0	-0.006	-0.025	22.959	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	89	TYR	0	0.014	-0.007	21.412	0.543	0.543	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.007	0.016	16.404	-0.601	-0.601	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.020	-0.013	17.644	0.614	0.614	0.000	0.000	0.000	0.000
68	A	92	VAL	0	0.002	0.008	14.557	-1.167	-1.167	0.000	0.000	0.000	0.000
69	A	93	TYR	0	-0.016	-0.028	15.341	0.660	0.660	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.028	0.007	15.180	-1.751	-1.751	0.000	0.000	0.000	0.000
71	A	95	TRP	0	0.012	0.008	16.786	1.322	1.322	0.000	0.000	0.000	0.000
72	A	96	VAL	0	-0.040	-0.007	18.425	-0.877	-0.877	0.000	0.000	0.000	0.000
73	A	97	ASN	0	-0.002	0.000	18.852	0.569	0.569	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.061	-0.023	22.664	0.693	0.693	0.000	0.000	0.000	0.000
75	A	99	PRO	0	0.059	0.010	25.766	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	100	GLN	0	0.001	0.032	24.074	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.008	-0.009	23.991	0.489	0.489	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.783	-0.852	21.248	-14.049	-14.049	0.000	0.000	0.000	0.000
79	A	103	TYR	0	-0.033	-0.037	16.445	0.149	0.149	0.000	0.000	0.000	0.000
80	A	104	TYR	0	0.007	-0.026	20.017	-0.848	-0.848	0.000	0.000	0.000	0.000
81	A	105	ILE	0	-0.064	-0.032	18.321	0.623	0.623	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.011	0.006	19.684	-0.715	-0.715	0.000	0.000	0.000	0.000
83	A	107	GLU	-1	-0.734	-0.815	18.213	-14.798	-14.798	0.000	0.000	0.000	0.000
84	A	108	SER	0	-0.012	-0.020	21.454	0.511	0.511	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.043	-0.015	22.807	-0.376	-0.376	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.033	0.036	25.293	0.097	0.097	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.884	-0.949	27.797	-9.462	-9.462	0.000	0.000	0.000	0.000
88	A	112	TYR	0	-0.047	-0.022	28.964	0.466	0.466	0.000	0.000	0.000	0.000
89	A	113	ASN	0	0.037	0.018	28.835	-0.435	-0.435	0.000	0.000	0.000	0.000
90	A	114	PRO	0	0.028	0.026	26.484	0.402	0.402	0.000	0.000	0.000	0.000
91	A	115	CYS	0	-0.105	-0.042	29.099	0.474	0.474	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.062	-0.038	31.877	0.350	0.350	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.071	-0.043	34.339	0.122	0.122	0.000	0.000	0.000	0.000
94	A	118	ALA	0	0.026	0.038	32.201	0.092	0.092	0.000	0.000	0.000	0.000
95	A	119	GLU	-1	-0.967	-0.979	34.213	-8.495	-8.495	0.000	0.000	0.000	0.000
96	A	120	GLY	0	0.009	-0.003	33.779	-0.331	-0.331	0.000	0.000	0.000	0.000
97	A	121	LEU	0	-0.016	-0.014	30.492	0.188	0.188	0.000	0.000	0.000	0.000
98	A	122	GLY	0	-0.022	0.016	33.928	0.008	0.008	0.000	0.000	0.000	0.000
99	A	123	THR	0	0.007	-0.003	31.523	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	124	LEU	0	-0.059	-0.007	25.465	0.151	0.151	0.000	0.000	0.000	0.000
101	A	125	GLU	-1	-0.839	-0.899	28.704	-10.439	-10.439	0.000	0.000	0.000	0.000
102	A	126	SER	0	0.005	-0.032	22.237	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	127	ASP	-1	-0.811	-0.838	20.655	-15.211	-15.211	0.000	0.000	0.000	0.000
104	A	128	GLY	0	-0.014	-0.003	23.138	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.041	-0.045	26.057	0.338	0.338	0.000	0.000	0.000	0.000
106	A	130	THR	0	0.007	0.001	27.312	-0.238	-0.238	0.000	0.000	0.000	0.000
107	A	131	TYR	0	-0.061	-0.038	21.685	-0.161	-0.161	0.000	0.000	0.000	0.000
108	A	132	THR	0	0.012	0.003	28.182	0.339	0.339	0.000	0.000	0.000	0.000
109	A	133	VAL	0	-0.019	0.004	28.006	-0.389	-0.389	0.000	0.000	0.000	0.000
110	A	135	THR	0	-0.008	-0.016	29.127	-0.405	-0.405	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.804	-0.880	30.201	-10.099	-10.099	0.000	0.000	0.000	0.000
112	A	137	THR	0	-0.022	-0.012	30.682	-0.223	-0.223	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.864	0.936	27.168	10.967	10.967	0.000	0.000	0.000	0.000
114	A	139	THR	0	0.004	-0.020	31.295	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.088	-0.058	32.414	0.006	0.006	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.796	-0.875	29.482	-9.694	-9.694	0.000	0.000	0.000	0.000
117	A	142	PRO	0	0.013	-0.006	26.355	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	143	SER	0	0.011	0.000	23.893	-0.248	-0.248	0.000	0.000	0.000	0.000
119	A	144	ILE	0	0.001	0.009	18.822	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	145	THR	0	-0.054	-0.019	21.392	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	146	GLY	0	-0.005	0.009	24.072	0.518	0.518	0.000	0.000	0.000	0.000
122	A	147	THR	0	-0.063	-0.047	25.864	0.246	0.246	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.045	-0.020	27.087	0.124	0.124	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.006	0.000	29.750	0.148	0.148	0.000	0.000	0.000	0.000
125	A	150	PHE	0	-0.048	-0.007	25.831	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	151	THR	0	-0.007	0.000	27.860	0.376	0.376	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.029	0.002	25.927	-0.761	-0.761	0.000	0.000	0.000	0.000
128	A	153	TYR	0	-0.019	-0.031	24.789	0.427	0.427	0.000	0.000	0.000	0.000
129	A	154	TRP	0	0.025	-0.005	24.495	-0.749	-0.749	0.000	0.000	0.000	0.000
130	A	155	SER	0	-0.024	-0.016	23.676	0.618	0.618	0.000	0.000	0.000	0.000
131	A	156	VAL	0	0.023	0.006	24.120	-0.563	-0.563	0.000	0.000	0.000	0.000
132	A	157	ARG	1	0.764	0.877	22.915	13.614	13.614	0.000	0.000	0.000	0.000
133	A	158	GLN	0	-0.016	-0.030	26.046	0.314	0.314	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.049	-0.015	28.128	0.282	0.282	0.000	0.000	0.000	0.000
135	A	160	GLU	-1	-0.834	-0.918	25.231	-11.836	-11.836	0.000	0.000	0.000	0.000
136	A	161	ARG	1	0.754	0.844	19.618	15.537	15.537	0.000	0.000	0.000	0.000
137	A	162	THR	0	0.028	0.016	19.753	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.026	-0.017	17.144	-0.820	-0.820	0.000	0.000	0.000	0.000
139	A	164	GLY	0	-0.001	0.005	16.514	1.067	1.067	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.004	-0.011	15.453	-0.845	-0.845	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.011	0.006	15.903	1.339	1.339	0.000	0.000	0.000	0.000
142	A	167	THR	0	0.008	-0.027	16.652	-1.089	-1.089	0.000	0.000	0.000	0.000
143	A	168	VAL	0	-0.015	-0.006	15.541	1.081	1.081	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.015	0.007	18.691	0.709	0.709	0.000	0.000	0.000	0.000
145	A	170	ASN	0	-0.050	-0.031	20.929	0.831	0.831	0.000	0.000	0.000	0.000
146	A	171	HIS	0	0.048	0.024	21.147	0.953	0.953	0.000	0.000	0.000	0.000
147	A	172	PHE	0	0.013	0.006	17.807	0.455	0.455	0.000	0.000	0.000	0.000
148	A	173	ASN	0	-0.005	-0.002	23.142	0.422	0.422	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.024	-0.033	26.128	0.491	0.491	0.000	0.000	0.000	0.000
150	A	175	TRP	0	0.024	0.003	21.257	0.316	0.316	0.000	0.000	0.000	0.000
151	A	176	ALA	0	0.020	0.035	26.368	0.347	0.347	0.000	0.000	0.000	0.000
152	A	177	GLN	0	-0.109	-0.058	28.180	0.382	0.382	0.000	0.000	0.000	0.000
153	A	178	HIS	1	0.820	0.894	30.534	10.290	10.290	0.000	0.000	0.000	0.000
154	A	179	GLY	0	0.032	0.032	30.910	0.040	0.040	0.000	0.000	0.000	0.000
155	A	180	PHE	0	-0.026	0.008	20.960	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	181	GLY	0	0.023	0.001	25.510	0.158	0.158	0.000	0.000	0.000	0.000
157	A	182	ASP	-1	-0.897	-0.962	22.101	-13.366	-13.366	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.029	-0.010	20.810	-0.781	-0.781	0.000	0.000	0.000	0.000
159	A	184	TYR	0	-0.026	-0.015	16.657	0.041	0.041	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.038	-0.016	15.965	-0.953	-0.953	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.044	0.019	11.799	-0.803	-0.803	0.000	0.000	0.000	0.000
162	A	187	GLN	0	-0.011	-0.005	11.656	0.235	0.235	0.000	0.000	0.000	0.000
163	A	188	VAL	0	-0.025	-0.005	9.795	-2.912	-2.912	0.000	0.000	0.000	0.000
164	A	189	MET	0	0.004	0.019	10.686	1.945	1.945	0.000	0.000	0.000	0.000
165	A	190	ALA	0	-0.031	-0.026	11.904	-1.414	-1.414	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.004	-0.008	14.676	0.749	0.749	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.782	-0.867	17.645	-13.889	-13.889	0.000	0.000	0.000	0.000
168	A	193	ALA	0	-0.022	0.004	20.710	0.351	0.351	0.000	0.000	0.000	0.000
169	A	194	PHE	0	0.056	0.035	24.138	0.113	0.113	0.000	0.000	0.000	0.000
170	A	195	SER	0	-0.044	-0.017	27.283	0.539	0.539	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.034	0.050	29.015	-0.186	-0.186	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.008	-0.009	27.675	-0.236	-0.236	0.000	0.000	0.000	0.000
173	A	198	GLY	0	0.028	0.005	25.143	0.118	0.118	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.040	-0.018	21.762	-0.157	-0.157	0.000	0.000	0.000	0.000
175	A	200	ALA	0	0.008	-0.003	17.536	0.145	0.145	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.048	-0.014	15.656	-0.652	-0.652	0.000	0.000	0.000	0.000
177	A	202	VAL	0	0.023	0.017	11.736	0.757	0.757	0.000	0.000	0.000	0.000
178	A	203	SER	0	-0.028	-0.016	9.686	-2.401	-2.401	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.002	-0.004	7.280	2.700	2.700	0.000	0.000	0.000	0.000
180	A	205	SER	-1	-0.823	-0.929	6.584	-37.968	-37.968	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASN)