FMO DATABASE

FMODB ID: 7KLRK

Calculation Name: 5U3E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: methyl alpha-d-mannopyranoside | calcium ion | manganese (ii) ion

Ligand 3-letter code: MMA | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5U3E

Chain ID: A

ChEMBL ID:

UniProt ID: P58906

Base Structure: X-ray

Registration Date: 2025-10-06

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2880886.433672
FMO2-HF: Nuclear repulsion	2792926.342798
FMO2-HF: Total energy	-87960.090874
FMO2-MP2: Total energy	-88223.63544

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-73.239	-72.206	-0.011	-0.431	-0.589	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.904

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	3	THR	0	-0.076	-0.027	3.821	1.951	2.925	-0.010	-0.424	-0.539	-0.001
234	A	234	PRO	0	-0.025	-0.015	4.319	1.913	1.972	-0.001	-0.007	-0.050	0.000
4	A	4	ILE	0	0.002	0.010	6.629	4.140	4.140	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.006	-0.009	9.124	0.972	0.972	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.001	-0.008	12.787	0.252	0.252	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.030	-0.011	15.051	0.599	0.599	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.815	-0.886	17.132	-15.635	-15.635	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.054	-0.044	18.960	0.788	0.788	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.806	-0.897	19.896	-14.070	-14.070	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.071	-0.099	21.747	0.541	0.541	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.026	-0.014	22.624	0.664	0.664	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.040	-0.016	22.702	-0.404	-0.404	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.049	0.027	19.593	0.329	0.329	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.054	-0.039	20.750	-0.326	-0.326	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.868	-0.918	20.927	-13.941	-13.941	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.070	-0.043	15.627	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.022	-0.018	17.846	-0.721	-0.721	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.790	-0.855	19.969	-14.110	-14.110	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.027	-0.006	22.035	0.543	0.543	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.004	-0.007	25.623	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.065	-0.053	27.092	0.665	0.665	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.046	0.036	25.809	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.793	0.893	19.913	14.390	14.390	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.017	0.010	22.924	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.054	0.008	20.079	0.415	0.415	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.069	-0.020	17.766	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.784	-0.872	13.070	-18.948	-18.948	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.045	-0.047	12.579	-0.613	-0.613	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.899	0.941	7.481	32.446	32.446	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.060	-0.058	8.297	-1.258	-1.258	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.058	0.040	10.534	0.579	0.579	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.861	0.954	12.868	19.331	19.331	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.008	-0.017	15.567	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.791	0.911	13.269	20.885	20.885	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.841	0.911	18.633	13.264	13.264	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.040	0.022	21.078	-0.236	-0.236	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.059	-0.047	23.393	0.371	0.371	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.906	0.962	26.372	9.260	9.260	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.009	-0.007	24.755	0.208	0.208	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.002	-0.002	29.005	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.022	0.024	27.900	0.232	0.232	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.003	-0.006	30.856	0.405	0.405	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.045	0.008	32.363	-0.277	-0.277	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.011	-0.021	32.721	0.306	0.306	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.843	0.935	33.777	8.399	8.399	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.025	0.006	32.575	-0.267	-0.267	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.023	0.013	30.719	0.277	0.277	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.054	-0.035	29.747	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.042	0.028	25.359	0.130	0.130	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.081	-0.037	26.982	0.159	0.159	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.037	0.020	20.991	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.054	-0.034	24.569	0.299	0.299	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	0.022	20.427	-0.213	-0.213	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.009	-0.015	23.709	0.395	0.395	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.054	0.034	22.573	0.118	0.118	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.012	-0.002	23.932	0.105	0.105	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.016	-0.017	27.513	0.206	0.206	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.728	0.884	21.210	14.533	14.533	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.847	0.887	22.938	11.107	11.107	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.033	0.004	18.173	0.120	0.120	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.025	22.163	0.367	0.367	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.021	0.009	23.138	-0.290	-0.290	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.027	-0.009	25.240	0.341	0.341	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.031	0.023	26.881	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.009	-0.001	28.900	0.375	0.375	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.076	0.035	30.614	-0.235	-0.235	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.029	0.003	34.807	0.156	0.156	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.057	-0.025	38.395	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.027	-0.004	36.610	0.153	0.153	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.889	-0.937	36.308	-8.227	-8.227	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.062	-0.037	32.570	-0.214	-0.214	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.010	0.016	29.138	0.122	0.122	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.012	-0.005	28.517	-0.210	-0.210	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.040	0.035	23.106	0.063	0.063	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.006	-0.018	24.336	0.124	0.124	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.014	-0.003	17.569	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.779	-0.837	22.230	-12.257	-12.257	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.030	-0.028	16.382	-0.462	-0.462	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.784	-0.893	18.559	-15.594	-15.594	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.000	-0.015	15.612	-1.144	-1.144	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.764	-0.877	15.333	-16.865	-16.865	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.049	-0.013	15.202	-0.844	-0.844	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.086	-0.036	11.701	-1.372	-1.372	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.007	-0.010	10.541	-3.315	-3.315	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.019	-0.002	9.044	0.536	0.536	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.840	-0.934	11.505	-17.852	-17.852	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.011	-0.007	13.386	1.575	1.575	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.000	0.003	11.923	-2.321	-2.321	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.804	0.888	12.750	22.212	22.212	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.016	13.972	-1.103	-1.103	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.039	-0.003	16.380	0.541	0.541	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.026	0.013	17.225	0.147	0.147	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.036	-0.036	14.719	-0.418	-0.418	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.031	0.011	16.918	0.732	0.732	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.027	-0.025	15.810	-0.507	-0.507	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.039	-0.007	18.957	0.447	0.447	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.070	0.028	20.365	-0.682	-0.682	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.050	-0.021	22.161	0.336	0.336	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.009	0.014	25.249	0.407	0.407	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.902	0.926	24.981	9.548	9.548	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.761	-0.855	23.858	-11.957	-11.957	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.011	-0.004	26.203	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.013	-0.019	22.941	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.004	-0.020	24.719	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.029	-0.022	23.521	0.124	0.124	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.004	-0.005	27.031	0.135	0.135	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.035	-0.021	29.085	0.208	0.208	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.017	-0.016	19.629	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.055	-0.031	26.627	0.099	0.099	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.058	0.021	20.546	-0.509	-0.509	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.026	-0.013	24.970	0.489	0.489	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.012	21.415	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.916	0.944	23.914	11.871	11.871	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.023	0.031	21.094	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.782	0.888	24.847	10.317	10.317	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.050	0.011	27.333	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.074	-0.051	29.119	0.114	0.114	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.027	0.018	32.204	0.314	0.314	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.048	-0.036	34.587	0.335	0.335	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.015	0.002	35.599	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.743	-0.869	30.954	-10.476	-10.476	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.011	0.029	29.016	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.030	0.033	24.534	0.654	0.654	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.022	-0.029	26.412	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.010	0.011	21.854	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.017	-0.019	25.451	0.210	0.210	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.004	0.014	21.461	0.103	0.103	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.008	-0.002	27.377	-0.162	-0.162	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.014	0.019	23.847	0.318	0.318	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.002	-0.030	29.125	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.012	0.007	31.764	0.345	0.345	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.023	-0.004	25.438	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.027	-0.018	29.953	0.386	0.386	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.964	0.964	28.734	10.288	10.288	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.848	-0.907	28.465	-11.054	-11.054	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.003	0.001	25.737	0.498	0.498	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.853	0.895	24.737	10.396	10.396	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.822	-0.895	23.588	-12.538	-12.538	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.023	-0.011	21.059	-0.515	-0.515	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.037	-0.014	15.366	0.239	0.239	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.004	0.001	17.446	-0.713	-0.713	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.002	-0.018	11.861	-1.077	-1.077	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.039	0.016	16.467	0.169	0.169	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.793	-0.887	17.410	-13.559	-13.559	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.017	0.016	19.898	0.769	0.769	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.093	-0.046	21.545	0.374	0.374	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.007	-0.013	24.904	-0.199	-0.199	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.001	27.267	0.178	0.178	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.007	-0.004	30.510	0.374	0.374	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.917	-0.951	32.203	-9.032	-9.032	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.019	0.001	33.436	0.096	0.096	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.015	-0.001	29.733	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	-0.006	22.434	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.826	-0.886	25.759	-11.016	-11.016	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.004	-0.003	19.707	-0.331	-0.331	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.002	-0.006	20.358	-0.468	-0.468	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.859	0.920	22.595	13.259	13.259	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.011	0.016	25.125	0.277	0.277	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.051	-0.034	28.518	0.151	0.151	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.007	-0.028	31.403	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.039	-0.010	34.367	0.193	0.193	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.041	0.033	33.299	0.173	0.173	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.046	-0.016	32.863	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.027	0.033	27.657	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.014	-0.013	26.506	0.329	0.329	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.042	0.026	24.830	-0.271	-0.271	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.091	-0.048	20.868	-0.213	-0.213	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.044	-0.022	20.382	-0.314	-0.314	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.055	0.012	14.148	-0.393	-0.393	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.001	0.015	17.099	0.133	0.133	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.787	0.883	9.387	26.825	26.825	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.008	0.004	16.947	0.486	0.486	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.009	0.012	12.375	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.010	0.008	17.071	0.857	0.857	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.015	0.011	18.044	-0.980	-0.980	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.021	-0.008	18.938	-0.637	-0.637	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.027	-0.014	15.788	-0.310	-0.310	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.007	-0.008	16.720	1.263	1.263	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.010	0.003	16.870	-0.510	-0.510	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.036	-0.034	14.764	0.909	0.909	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.008	-0.006	17.185	0.612	0.612	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.858	-0.943	18.599	-16.222	-16.222	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.004	0.008	19.171	0.427	0.427	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.084	-0.037	21.257	0.383	0.383	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.051	-0.007	22.610	0.643	0.643	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.017	-0.004	24.569	0.070	0.070	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.046	-0.035	26.318	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.065	0.050	21.964	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.097	-0.058	23.993	0.462	0.462	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.016	0.003	18.824	-0.163	-0.163	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.866	-0.933	23.667	-11.308	-11.308	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.031	22.804	-0.331	-0.331	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.063	-0.039	24.918	0.388	0.388	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.060	0.027	22.430	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.896	0.952	26.781	9.997	9.997	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.039	0.020	26.371	-0.172	-0.172	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.013	-0.004	28.400	0.387	0.387	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.044	0.047	25.511	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.893	0.948	29.042	9.179	9.179	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.081	0.031	29.754	-0.274	-0.274	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.123	-0.074	31.453	0.302	0.302	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.817	-0.888	31.968	-8.996	-8.996	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.066	-0.046	33.090	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.877	-0.919	29.471	-9.159	-9.159	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.056	-0.032	27.161	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.011	0.018	23.305	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.883	-0.968	19.416	-13.993	-13.993	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.075	0.040	21.007	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.090	-0.038	20.190	-0.281	-0.281	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.037	0.016	14.768	0.391	0.391	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.021	-0.001	18.259	0.179	0.179	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.006	-0.021	11.442	-0.356	-0.356	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.010	0.005	13.545	0.862	0.862	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.024	0.019	8.932	-1.647	-1.647	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.018	-0.011	5.306	2.309	2.309	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.015	-0.001	8.664	0.936	0.936	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.892	-0.931	6.439	-40.845	-40.845	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.040	-0.013	7.110	1.528	1.528	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.023	-0.020	7.535	4.549	4.549	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.001	0.009	8.447	-1.923	-1.923	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.006	0.019	6.085	0.255	0.255	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.014	-0.003	8.037	2.555	2.555	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.032	0.005	9.217	-1.402	-1.402	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.042	-0.024	9.454	1.532	1.532	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.022	0.007	11.394	0.639	0.639	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.068	0.027	15.258	-0.191	-0.191	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.901	0.950	15.841	15.047	15.047	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.044	0.008	10.806	-0.212	-0.212	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.032	0.013	12.060	-1.958	-1.958	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.030	0.017	12.392	0.156	0.156	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.082	-0.035	9.645	-1.697	-1.697	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.023	0.005	6.789	-4.644	-4.644	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.898	-0.950	7.477	-28.239	-28.239	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.045	0.007	9.625	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	237	ASN	-1	-0.858	-0.888	8.953	-19.138	-19.138	0.000	0.000	0.000	0.000

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