FMO DATABASE

FMODB ID: 7K2VK

Calculation Name: 1V6I-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose | alpha-d-glucopyranose | calcium ion | manganese (ii) ion

Ligand 3-letter code: GAL | GLC | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6I

Chain ID: A

ChEMBL ID:

UniProt ID: P02872

Base Structure: X-ray

Registration Date: 2025-10-05

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2738234.994666
FMO2-HF: Nuclear repulsion	2652660.836954
FMO2-HF: Total energy	-85574.157712
FMO2-MP2: Total energy	-85828.401533

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.
-80.671	-74.085	5.268	-5.418	-6.438	-0.058

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 : 0.802 / q_NPA : 0.898

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	-0.020	-0.026	3.515	2.296	3.626	-0.003	-0.482	-0.845	0.001
228	A	228	THR	0	-0.030	-0.031	2.480	-1.075	-0.711	0.426	-0.201	-0.590	-0.002
229	A	229	LEU	0	0.015	0.016	4.364	3.853	3.993	-0.001	-0.029	-0.110	0.000
230	A	230	ILE	0	0.018	0.005	2.658	-21.432	-18.778	0.790	-1.754	-1.690	-0.019
231	A	231	THR	0	-0.045	-0.027	2.072	-14.589	-12.586	4.056	-2.913	-3.146	-0.038
232	A	232	THR	-1	-0.856	-0.914	4.125	-40.061	-39.966	0.000	-0.039	-0.057	0.000
4	A	4	VAL	0	0.018	0.031	5.640	1.836	1.836	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.017	-0.010	9.418	0.827	0.827	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.002	0.005	11.630	0.411	0.411	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.027	-0.037	15.426	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	0.014	18.483	0.304	0.304	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.020	-0.002	22.026	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	0.017	24.610	0.327	0.327	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.024	-0.016	23.309	-0.607	-0.607	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.007	-0.007	27.391	0.255	0.255	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.878	-0.943	28.637	-9.374	-9.374	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.021	-0.015	30.315	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.004	0.005	23.496	-0.550	-0.550	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.035	0.014	23.689	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.014	-0.006	19.884	-0.490	-0.490	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.015	0.000	20.895	-0.515	-0.515	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.050	-0.023	23.645	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.066	0.023	25.717	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.015	-0.013	27.524	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.057	0.027	30.894	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.814	-0.882	34.444	-8.121	-8.121	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.050	-0.016	30.144	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	-0.006	33.553	0.152	0.152	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.003	-0.001	30.565	-0.228	-0.228	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	0.015	33.217	0.297	0.297	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.010	-0.008	34.487	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.029	-0.018	34.604	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.028	0.022	31.060	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.020	0.001	29.781	-0.592	-0.592	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.014	0.003	26.824	0.165	0.165	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.007	-0.015	30.812	0.072	0.072	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.007	-0.009	28.653	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.057	0.056	32.816	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.002	-0.001	36.457	0.233	0.233	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.075	0.027	39.897	0.096	0.096	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.025	0.000	42.533	0.272	0.272	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.776	0.885	39.833	8.009	8.009	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.013	0.005	43.558	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.027	-0.019	41.462	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.050	-0.024	38.691	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.064	0.024	33.511	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.014	0.008	32.828	0.093	0.093	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.807	0.897	27.200	10.921	10.921	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.030	-0.006	24.603	0.104	0.104	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.007	0.006	22.164	-0.294	-0.294	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.010	-0.002	14.687	0.369	0.369	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.026	-0.009	19.912	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.042	-0.016	14.402	-0.379	-0.379	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.025	-0.005	16.261	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.001	-0.009	11.240	-1.539	-1.539	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.875	0.930	8.111	33.616	33.616	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.019	0.011	9.732	-2.633	-2.633	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.041	-0.033	10.359	-0.699	-0.699	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.028	-0.003	8.770	0.478	0.478	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.026	-0.040	10.863	0.587	0.587	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.055	-0.022	11.496	0.653	0.653	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.006	-0.005	8.288	0.692	0.692	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.024	0.008	11.340	0.821	0.821	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.006	-0.008	6.721	4.289	4.289	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.017	-0.005	10.017	0.398	0.398	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.001	-0.004	7.916	-2.143	-2.143	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.021	0.026	7.927	2.981	2.981	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.015	-0.021	8.676	-2.252	-2.252	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.017	0.024	11.078	1.333	1.333	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.050	-0.045	13.385	-0.451	-0.451	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.011	0.014	16.193	0.762	0.762	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.041	0.011	19.610	-0.227	-0.227	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.039	-0.020	22.704	0.434	0.434	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.011	0.002	26.469	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.816	-0.895	29.307	-8.405	-8.405	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.028	0.016	32.474	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.892	0.946	35.573	7.962	7.962	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.753	-0.855	39.228	-7.351	-7.351	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.072	-0.037	42.373	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.832	0.909	44.939	6.005	6.005	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.894	-0.947	48.687	-6.017	-6.017	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.065	-0.032	45.466	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.850	-0.913	44.609	-6.694	-6.694	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.047	-0.018	40.920	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.029	0.046	39.822	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.891	-0.963	37.013	-7.842	-7.842	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.082	0.035	33.960	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.066	-0.033	27.904	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.003	0.010	25.942	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.021	-0.006	17.802	-0.287	-0.287	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.026	-0.029	22.631	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.024	0.008	17.049	-0.651	-0.651	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.028	0.012	20.275	0.526	0.526	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.056	0.026	20.673	-0.813	-0.813	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.849	-0.927	19.155	-16.355	-16.355	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.931	-0.967	21.125	-12.299	-12.299	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.013	0.010	23.711	0.784	0.784	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.025	0.012	26.118	0.171	0.171	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.007	0.003	29.556	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.005	0.006	31.472	0.146	0.146	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.018	-0.003	33.990	0.219	0.219	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.022	-0.014	37.173	0.104	0.104	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.018	0.001	35.967	0.159	0.159	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.018	-0.017	38.077	0.130	0.130	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.010	0.014	37.479	0.152	0.152	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.016	0.013	38.391	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.132	0.062	36.716	-0.238	-0.238	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.080	-0.046	35.093	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.041	0.023	31.180	-0.395	-0.395	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.025	0.035	31.078	-0.336	-0.336	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.058	-0.038	27.320	-0.269	-0.269	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.035	-0.012	30.098	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.845	-0.929	32.811	-8.498	-8.498	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.033	-0.003	36.099	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.869	0.944	37.740	7.811	7.811	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.093	0.075	35.550	0.045	0.045	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.017	-0.007	32.761	-0.314	-0.314	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.023	-0.007	30.218	0.121	0.121	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.107	-0.056	23.280	0.094	0.094	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.002	-0.014	23.726	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.003	0.001	20.719	0.182	0.182	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.004	-0.007	22.618	-0.268	-0.268	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.029	-0.004	22.029	0.094	0.094	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.824	-0.870	24.811	-9.869	-9.869	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.017	-0.032	25.036	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.814	-0.916	30.733	-8.581	-8.581	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.024	-0.033	34.091	0.072	0.072	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.006	0.000	37.576	0.312	0.312	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.029	-0.022	38.753	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.028	-0.036	39.046	0.102	0.102	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.031	-0.009	40.413	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.884	-0.944	41.034	-7.340	-7.340	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.085	-0.065	36.661	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.086	-0.057	37.302	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.783	-0.877	36.630	-8.444	-8.444	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.058	-0.025	35.966	0.214	0.214	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.038	-0.007	39.209	0.035	0.035	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.049	-0.037	38.373	0.171	0.171	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.719	-0.843	36.693	-8.123	-8.123	0.000	0.000	0.000	0.000
137	A	137	HIS	1	0.782	0.900	33.147	8.700	8.700	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.010	0.014	27.714	-0.181	-0.181	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.048	0.011	29.195	0.199	0.199	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.095	-0.043	23.608	-0.503	-0.503	0.000	0.000	0.000	0.000
141	A	141	ASP	0	0.024	-0.037	25.993	0.331	0.331	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.018	-0.035	24.037	-0.659	-0.659	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.040	-0.028	25.532	0.089	0.089	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.019	0.013	28.154	0.367	0.367	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.003	0.001	30.058	-0.357	-0.357	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.872	-0.894	32.263	-8.462	-8.462	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.008	-0.010	30.495	-0.196	-0.196	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.075	-0.029	27.498	0.101	0.101	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.851	0.914	27.466	10.789	10.789	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.039	0.017	29.901	-0.173	-0.173	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.050	-0.019	30.244	0.043	0.043	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.013	0.001	32.933	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.041	-0.027	32.528	-0.242	-0.242	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.003	-0.013	35.376	0.384	0.384	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.004	0.015	35.887	-0.237	-0.237	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.024	-0.013	36.560	0.242	0.242	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.007	-0.019	37.513	-0.223	-0.223	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.059	-0.051	37.996	0.146	0.146	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.005	0.019	35.174	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.089	-0.044	30.306	-0.232	-0.232	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.044	0.034	29.008	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.899	0.947	25.838	9.921	9.921	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.020	0.018	22.741	0.202	0.202	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.017	-0.009	18.583	-0.582	-0.582	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.020	-0.009	17.930	0.459	0.459	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.011	-0.001	14.301	-0.966	-0.966	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.048	-0.027	12.827	0.626	0.626	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.766	-0.872	12.647	-21.756	-21.756	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.005	-0.012	10.094	0.940	0.940	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.047	-0.019	12.691	0.407	0.407	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.093	-0.076	14.373	1.141	1.141	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.873	0.959	15.978	18.680	18.680	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.000	-0.005	17.354	1.108	1.108	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.001	0.011	17.338	-0.949	-0.949	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.059	-0.041	18.475	0.850	0.850	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.039	0.015	19.915	-0.583	-0.583	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.001	-0.009	22.570	0.452	0.452	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.046	0.029	24.417	-0.324	-0.324	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.060	-0.030	26.947	0.138	0.138	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.010	-0.005	29.109	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.856	-0.945	32.663	-8.592	-8.592	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.068	-0.038	35.047	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.020	-0.004	33.049	0.110	0.110	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.872	-0.915	32.544	-8.538	-8.538	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.037	-0.027	28.030	-0.215	-0.215	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.010	0.008	29.479	0.304	0.304	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.029	-0.016	26.018	-0.260	-0.260	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.031	0.024	25.453	0.280	0.280	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.015	0.001	22.973	-0.561	-0.561	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.008	-0.008	22.854	0.889	0.889	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.002	0.017	20.974	-0.552	-0.552	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.030	0.009	20.355	0.643	0.643	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.825	-0.915	18.151	-17.311	-17.311	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.036	0.007	14.881	0.540	0.540	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.868	0.941	14.445	19.404	19.404	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.059	-0.024	17.081	0.491	0.491	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.897	0.954	20.164	12.905	12.905	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.032	0.031	18.479	0.578	0.578	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.033	0.028	18.412	-0.498	-0.498	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.819	-0.894	13.674	-21.236	-21.236	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.843	0.918	13.576	17.095	17.095	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.000	0.002	15.412	1.158	1.158	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.881	0.955	16.986	13.504	13.504	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.039	0.015	13.983	0.194	0.194	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.028	-0.004	18.845	0.040	0.040	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.021	0.002	21.971	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.059	-0.054	25.314	0.127	0.127	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.056	0.031	28.648	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.041	-0.032	32.185	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.049	0.043	35.781	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.046	0.013	39.446	0.028	0.028	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.021	-0.020	42.697	0.046	0.046	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.037	0.009	46.412	0.066	0.066	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.057	0.044	43.360	0.066	0.066	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.761	0.861	41.078	6.778	6.778	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.055	0.020	36.770	0.232	0.232	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.057	-0.031	36.684	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	218	HIS	0	0.034	0.020	33.035	-0.129	-0.129	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.040	-0.021	32.372	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.000	0.001	25.460	-0.167	-0.167	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.847	0.919	27.872	9.574	9.574	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.010	0.017	24.044	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	TRP	0	-0.021	-0.020	17.928	0.122	0.122	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.010	0.021	17.076	-0.450	-0.450	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.025	0.023	11.688	0.209	0.209	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.020	8.504	-0.933	-0.933	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.013	0.021	8.655	1.591	1.591	0.000	0.000	0.000	0.000

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