FMO DATABASE

FMODB ID: LG4G9

Calculation Name: 5YW2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | magnesium ion | chloride ion

Ligand 3-letter code: SO4 | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YW2

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NII9

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1763111.38447
FMO2-HF: Nuclear repulsion	1696673.014441
FMO2-HF: Total energy	-66438.370029
FMO2-MP2: Total energy	-66634.260931

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:-2:ASP)

Summations of interaction energy for fragment #1(A:-2:ASP)

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.
-25.913	-25.658	12.803	-6.461	-6.596	0.052

Interaction energy analysis for fragmet #1(A:-2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.007

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	0	LYS	1	0.931	0.947	3.856	11.360	13.248	-0.011	-0.789	-1.088	-0.001
4	A	1	MET	0	-0.026	-0.011	3.151	-1.225	0.099	0.335	-0.588	-1.070	-0.003
5	A	2	ASN	0	0.043	0.020	1.747	-8.342	-11.960	12.473	-4.781	-4.075	0.054
41	A	38	LYS	1	0.934	0.948	3.648	-32.276	-31.615	0.006	-0.303	-0.363	0.002
6	A	3	LEU	0	0.068	0.035	5.874	-0.508	-0.508	0.000	0.000	0.000	0.000
7	A	4	ASP	-1	-0.854	-0.904	8.240	-2.878	-2.878	0.000	0.000	0.000	0.000
8	A	5	PHE	0	-0.038	-0.010	8.280	0.347	0.347	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.041	0.033	8.910	-0.350	-0.350	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.887	0.929	11.511	0.597	0.597	0.000	0.000	0.000	0.000
11	A	8	SER	0	-0.122	-0.074	12.915	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.867	0.945	13.302	-2.952	-2.952	0.000	0.000	0.000	0.000
13	A	10	ILE	0	-0.013	-0.001	15.828	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.016	0.022	18.415	-0.194	-0.194	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.016	-0.015	21.784	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	13	VAL	0	-0.023	-0.014	24.408	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	14	PRO	0	0.021	-0.009	27.898	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.874	-0.923	31.140	0.212	0.212	0.000	0.000	0.000	0.000
19	A	16	PHE	0	0.016	0.032	30.139	0.023	0.023	0.000	0.000	0.000	0.000
20	A	17	PRO	0	-0.023	-0.026	31.371	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.860	0.916	33.741	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.026	-0.006	35.415	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	20	GLY	0	-0.011	0.003	36.121	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	21	ILE	0	-0.040	-0.012	30.705	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	22	MET	0	-0.017	0.003	26.663	0.008	0.008	0.000	0.000	0.000	0.000
26	A	23	PHE	0	0.010	0.006	26.313	0.018	0.018	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.961	0.984	21.821	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.780	-0.878	23.257	1.174	1.174	0.000	0.000	0.000	0.000
29	A	26	ILE	0	0.021	0.006	19.106	0.052	0.052	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.049	-0.041	19.365	0.257	0.257	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.015	-0.008	18.593	0.164	0.164	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.028	-0.004	12.734	0.320	0.320	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.048	-0.038	15.558	0.405	0.405	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.000	0.010	18.171	0.080	0.080	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.813	-0.903	13.089	4.708	4.708	0.000	0.000	0.000	0.000
36	A	33	PRO	0	0.002	-0.007	14.380	0.302	0.302	0.000	0.000	0.000	0.000
37	A	34	GLN	0	0.004	0.003	8.625	0.105	0.105	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.009	0.011	10.081	1.009	1.009	0.000	0.000	0.000	0.000
39	A	36	LEU	0	0.050	0.023	11.596	0.216	0.216	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.888	0.958	8.804	-6.662	-6.662	0.000	0.000	0.000	0.000
42	A	39	THR	0	-0.029	-0.027	7.816	-0.443	-0.443	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.053	0.028	10.795	-0.506	-0.506	0.000	0.000	0.000	0.000
44	A	41	GLU	-1	-0.900	-0.968	6.503	12.718	12.718	0.000	0.000	0.000	0.000
45	A	42	ALA	0	-0.040	-0.019	7.349	-0.693	-0.693	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.025	-0.011	8.357	-1.354	-1.354	0.000	0.000	0.000	0.000
47	A	44	ALA	0	0.055	0.030	10.552	-0.648	-0.648	0.000	0.000	0.000	0.000
48	A	45	GLN	0	-0.044	-0.020	5.657	-0.828	-0.828	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.848	-0.915	9.900	-1.691	-1.691	0.000	0.000	0.000	0.000
50	A	47	LEU	0	0.001	-0.005	12.485	-0.332	-0.332	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.947	0.982	10.446	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	49	ASN	0	-0.058	-0.040	9.587	-0.275	-0.275	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.803	0.900	13.675	0.310	0.310	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.003	0.013	16.720	0.039	0.039	0.000	0.000	0.000	0.000
55	A	52	ILE	0	-0.050	-0.017	18.051	0.066	0.066	0.000	0.000	0.000	0.000
56	A	53	GLN	0	-0.061	-0.042	18.663	0.180	0.180	0.000	0.000	0.000	0.000
57	A	54	PRO	0	0.001	0.014	19.681	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	55	THR	0	-0.023	-0.036	22.369	0.076	0.076	0.000	0.000	0.000	0.000
59	A	56	ILE	0	-0.037	-0.009	24.274	0.069	0.069	0.000	0.000	0.000	0.000
60	A	57	VAL	0	0.020	0.018	19.876	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.017	0.007	23.173	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.060	0.025	23.985	0.024	0.024	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.032	-0.022	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.750	-0.837	26.484	0.729	0.729	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.014	-0.035	27.183	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.818	0.897	22.699	-0.848	-0.848	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.106	0.053	21.935	0.154	0.154	0.000	0.000	0.000	0.000
68	A	65	PHE	0	-0.091	-0.030	22.556	0.057	0.057	0.000	0.000	0.000	0.000
69	A	66	ILE	0	-0.009	0.010	19.262	0.107	0.107	0.000	0.000	0.000	0.000
70	A	67	PHE	0	0.025	-0.010	15.937	0.202	0.202	0.000	0.000	0.000	0.000
71	A	68	GLY	0	0.043	0.026	17.690	0.156	0.156	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.005	0.001	19.861	0.043	0.043	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.027	-0.010	15.374	0.127	0.127	0.000	0.000	0.000	0.000
74	A	71	LEU	0	-0.016	-0.018	13.783	0.365	0.365	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.013	0.000	16.070	0.005	0.005	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.911	-0.957	17.328	1.843	1.843	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.079	-0.038	11.536	0.139	0.139	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.046	-0.025	14.543	0.035	0.035	0.000	0.000	0.000	0.000
79	A	76	GLY	0	-0.017	0.014	16.667	-0.212	-0.212	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.074	-0.031	19.532	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.033	0.018	21.998	0.068	0.068	0.000	0.000	0.000	0.000
82	A	79	PHE	0	0.014	-0.006	22.817	0.011	0.011	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.020	-0.001	24.960	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	81	PRO	0	-0.036	-0.018	27.308	0.008	0.008	0.000	0.000	0.000	0.000
85	A	82	VAL	0	0.026	0.007	28.408	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	83	ARG	1	0.811	0.866	30.368	-0.658	-0.658	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.944	0.965	31.454	-0.614	-0.614	0.000	0.000	0.000	0.000
88	A	85	PRO	0	0.026	0.000	35.698	0.014	0.014	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.020	0.001	39.284	0.007	0.007	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.855	0.934	35.528	-0.543	-0.543	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.036	-0.005	34.079	0.038	0.038	0.000	0.000	0.000	0.000
92	A	89	PRO	0	-0.008	0.003	37.700	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.807	0.872	36.999	-0.527	-0.527	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.038	0.017	40.861	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	THR	0	-0.001	0.004	38.545	0.013	0.013	0.000	0.000	0.000	0.000
96	A	93	TYR	0	-0.002	0.020	37.365	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	94	SER	0	0.028	-0.002	37.992	0.019	0.019	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.004	-0.006	36.491	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.872	0.954	37.859	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	97	TYR	0	-0.029	-0.030	33.212	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	98	ASP	-1	-0.790	-0.897	38.419	0.156	0.156	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.070	-0.052	34.108	0.003	0.003	0.000	0.000	0.000	0.000
103	A	100	GLU	-1	-0.870	-0.925	35.268	0.219	0.219	0.000	0.000	0.000	0.000
104	A	101	TYR	0	-0.057	-0.042	35.325	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	102	GLY	0	0.006	0.007	39.572	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	SER	0	-0.059	-0.031	39.806	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	104	ASP	-1	-0.830	-0.874	37.057	0.378	0.378	0.000	0.000	0.000	0.000
108	A	105	SER	0	-0.025	-0.034	38.344	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	106	LEU	0	-0.033	0.004	31.595	0.034	0.034	0.000	0.000	0.000	0.000
110	A	107	GLU	-1	-0.846	-0.938	35.040	0.356	0.356	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.041	0.020	31.874	0.052	0.052	0.000	0.000	0.000	0.000
112	A	109	HIS	0	0.004	-0.005	34.808	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	110	GLN	0	-0.038	-0.036	36.038	0.002	0.002	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.819	-0.882	37.194	0.485	0.485	0.000	0.000	0.000	0.000
115	A	112	ALA	0	-0.054	-0.016	32.132	0.024	0.024	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.027	-0.002	28.285	0.051	0.051	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.855	0.922	30.340	-0.607	-0.607	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.059	0.021	33.422	0.003	0.003	0.000	0.000	0.000	0.000
119	A	116	THR	0	-0.038	-0.023	31.374	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.808	-0.868	29.071	0.575	0.575	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.822	-0.903	26.027	0.178	0.178	0.000	0.000	0.000	0.000
122	A	119	VAL	0	0.010	0.003	25.358	0.087	0.087	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.013	0.004	18.380	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	121	VAL	0	-0.004	-0.005	22.978	0.073	0.073	0.000	0.000	0.000	0.000
125	A	122	VAL	0	-0.009	-0.011	18.490	0.010	0.010	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.806	-0.917	20.826	0.764	0.764	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.866	-0.933	19.746	0.966	0.966	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.040	-0.023	20.127	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	126	LEU	0	-0.012	0.015	22.407	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.041	0.005	24.265	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	128	THR	0	0.048	0.013	27.459	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.046	0.024	28.372	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	130	GLY	0	-0.006	0.011	29.373	0.022	0.022	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.025	0.001	29.230	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.026	0.026	26.779	0.035	0.035	0.000	0.000	0.000	0.000
136	A	133	LYS	1	0.887	0.940	28.574	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	134	ALA	0	0.046	0.013	31.586	0.001	0.001	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.015	-0.025	27.922	0.031	0.031	0.000	0.000	0.000	0.000
139	A	136	VAL	0	-0.016	-0.004	28.697	0.024	0.024	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.816	-0.903	30.996	0.159	0.159	0.000	0.000	0.000	0.000
141	A	138	LEU	0	-0.085	-0.040	33.099	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	139	ILE	0	-0.005	0.006	28.192	0.008	0.008	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.808	-0.868	32.587	0.149	0.149	0.000	0.000	0.000	0.000
144	A	141	LYS	1	0.823	0.914	34.991	-0.257	-0.257	0.000	0.000	0.000	0.000
145	A	142	THR	0	-0.041	-0.039	34.315	0.002	0.002	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.071	-0.037	36.795	0.013	0.013	0.000	0.000	0.000	0.000
147	A	144	ALA	0	0.002	0.031	31.357	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	145	LYS	1	0.852	0.915	28.172	-0.188	-0.188	0.000	0.000	0.000	0.000
149	A	146	VAL	0	-0.004	0.000	26.547	0.055	0.055	0.000	0.000	0.000	0.000
150	A	147	ALA	0	-0.020	-0.008	23.549	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	148	GLY	0	-0.016	-0.018	22.569	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.027	-0.007	22.373	0.089	0.089	0.000	0.000	0.000	0.000
153	A	150	ILE	0	-0.030	-0.013	14.519	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	151	PHE	0	0.026	0.013	18.350	0.109	0.109	0.000	0.000	0.000	0.000
155	A	152	VAL	0	0.000	-0.004	14.890	0.040	0.040	0.000	0.000	0.000	0.000
156	A	153	MET	0	-0.071	-0.032	16.231	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.759	-0.851	19.058	-0.370	-0.370	0.000	0.000	0.000	0.000
158	A	155	LEU	0	-0.028	-0.014	21.657	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.847	-0.928	23.455	-0.577	-0.577	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.014	-0.003	25.115	0.047	0.047	0.000	0.000	0.000	0.000
161	A	158	LEU	0	-0.038	-0.023	27.993	0.031	0.031	0.000	0.000	0.000	0.000
162	A	159	GLY	0	0.026	0.022	29.732	0.051	0.051	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.010	0.005	28.080	0.009	0.009	0.000	0.000	0.000	0.000
164	A	161	ARG	1	0.787	0.853	20.309	0.412	0.412	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.898	-0.956	26.849	-0.306	-0.306	0.000	0.000	0.000	0.000
166	A	163	VAL	0	-0.039	-0.022	30.191	0.011	0.011	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.037	-0.014	25.841	0.040	0.040	0.000	0.000	0.000	0.000
168	A	165	ALA	0	0.029	0.016	28.313	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	166	GLY	0	-0.038	-0.017	29.223	0.031	0.031	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.068	-0.050	26.767	0.013	0.013	0.000	0.000	0.000	0.000
171	A	168	ASN	0	-0.012	-0.015	20.795	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	169	VAL	0	0.048	0.035	22.211	0.116	0.116	0.000	0.000	0.000	0.000
173	A	170	SER	0	-0.002	-0.007	16.754	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	171	ALA	0	0.031	0.010	17.030	0.198	0.198	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.050	0.002	11.002	-0.249	-0.249	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.040	-0.025	13.577	-0.420	-0.420	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.832	0.911	16.019	0.683	0.683	0.000	0.000	0.000	0.000
178	A	175	PHE	-1	-0.874	-0.946	18.602	-0.246	-0.246	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ASP)