FMO DATABASE

FMODB ID: 8GK3Y

Calculation Name: 1GCA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose | calcium ion

Ligand 3-letter code: GAL | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GCA

Chain ID: A

ChEMBL ID:

UniProt ID: P23905

Base Structure: X-ray

Registration Date: 2025-09-03

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4332567.506053
FMO2-HF: Nuclear repulsion	4215655.853429
FMO2-HF: Total energy	-116911.652624
FMO2-MP2: Total energy	-117254.950621

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.
-53.14	-47.944	0.384	-2.783	-2.798	-0.02

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 : 0.829 / q_NPA : 0.909

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	-0.007	-0.004	2.909	0.441	4.110	0.074	-1.883	-1.860	-0.013
4	A	4	ARG	1	0.879	0.941	4.371	37.541	37.643	-0.001	-0.017	-0.084	0.000
33	A	33	ASP	-1	-0.872	-0.909	2.765	-54.615	-53.911	0.294	-0.374	-0.625	-0.003
34	A	34	VAL	0	0.008	0.000	3.566	-12.577	-11.856	0.017	-0.509	-0.229	-0.004
5	A	5	ILE	0	0.037	0.026	8.101	1.345	1.345	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.012	0.005	10.803	0.614	0.614	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.012	-0.014	14.321	0.337	0.337	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.006	-0.006	17.046	0.230	0.230	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.018	-0.011	20.788	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.026	-0.041	23.551	0.201	0.201	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.977	0.984	27.021	9.809	9.809	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.015	-0.018	21.276	-0.225	-0.225	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.890	-0.947	27.437	-10.158	-10.158	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.788	-0.850	29.607	-10.056	-10.056	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.020	-0.008	29.992	-0.341	-0.341	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.054	0.035	27.854	-0.240	-0.240	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.004	-0.006	24.331	-0.442	-0.442	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.039	-0.016	25.238	-0.813	-0.813	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.013	-0.009	25.650	-0.388	-0.388	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.038	0.013	22.101	-0.594	-0.594	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.859	0.943	20.934	12.285	12.285	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.894	0.954	20.061	11.510	11.510	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.016	20.156	-0.551	-0.551	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.065	0.027	15.897	-0.861	-0.861	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.920	-0.968	15.680	-17.661	-17.661	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.872	0.950	15.526	14.931	14.931	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.825	-0.930	14.646	-18.739	-18.739	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.010	-0.021	11.441	-1.613	-1.613	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.825	0.904	10.712	15.735	15.735	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.045	-0.010	12.463	0.599	0.599	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.001	0.013	8.386	0.236	0.236	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.019	-0.021	6.580	-2.374	-2.374	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.004	0.011	6.172	2.255	2.255	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.020	0.011	8.554	0.590	0.590	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.081	-0.040	11.919	0.726	0.726	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.018	0.024	14.339	0.249	0.249	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.024	-0.019	17.632	-0.257	-0.257	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.763	-0.892	20.909	-11.691	-11.691	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.005	0.005	24.565	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.031	-0.007	26.576	0.700	0.700	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.001	-0.010	29.809	0.226	0.226	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.790	-0.897	30.324	-9.619	-9.619	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.040	0.004	26.804	-0.296	-0.296	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.022	-0.012	28.835	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.901	0.957	27.770	9.919	9.919	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.007	-0.015	23.985	-0.442	-0.442	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.011	-0.013	24.099	-0.873	-0.873	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.861	-0.923	24.812	-11.786	-11.786	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.068	-0.065	21.671	-0.681	-0.681	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.004	0.008	19.942	-0.977	-0.977	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.819	-0.888	19.542	-14.089	-14.089	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.042	-0.028	19.303	-0.771	-0.771	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.034	-0.012	15.227	-1.256	-1.256	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.004	0.007	15.171	-1.709	-1.709	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.011	0.013	15.806	-0.971	-0.971	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.885	0.952	13.649	17.996	17.996	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.002	0.007	11.589	-2.354	-2.354	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.080	-0.040	10.240	-3.138	-3.138	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.938	0.969	6.816	35.937	35.937	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.037	0.015	10.056	1.274	1.274	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.015	0.003	12.583	-0.632	-0.632	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.028	0.024	15.719	0.695	0.695	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.014	-0.022	17.374	0.147	0.147	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.012	0.016	20.965	0.598	0.598	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.009	23.894	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	-0.001	26.707	0.161	0.161	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.839	-0.921	29.720	-9.228	-9.228	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.009	-0.010	30.289	-0.311	-0.311	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.023	-0.012	31.046	-0.149	-0.149	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.003	0.001	29.785	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.026	0.013	26.978	-0.339	-0.339	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.028	0.010	26.582	-0.412	-0.412	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.024	-0.012	27.386	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.010	-0.006	22.256	-0.345	-0.345	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.025	-0.005	22.835	-0.692	-0.692	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.793	-0.867	23.285	-12.255	-12.255	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.833	0.918	22.373	12.426	12.426	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.007	18.931	-0.539	-0.539	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.750	0.828	19.342	11.352	11.352	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.000	0.013	21.477	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.053	-0.040	15.677	0.588	0.588	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.059	-0.025	16.601	-0.980	-0.980	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.050	0.040	14.041	-0.988	-0.988	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.007	0.011	13.541	1.504	1.504	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.008	-0.009	16.067	-0.699	-0.699	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.005	0.008	16.515	0.638	0.638	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.028	0.005	19.103	-0.152	-0.152	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.011	-0.003	19.898	0.043	0.043	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.086	0.031	23.500	0.240	0.240	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.765	0.905	26.882	10.612	10.612	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.799	-0.853	27.672	-10.614	-10.614	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.010	0.012	26.265	0.355	0.355	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.003	-0.008	29.499	0.173	0.173	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.825	0.865	28.589	10.339	10.339	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.995	0.984	30.813	8.208	8.208	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.026	28.718	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.043	0.035	25.005	-0.359	-0.359	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.813	-0.883	26.530	-10.803	-10.803	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.073	-0.027	27.933	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.041	-0.012	18.883	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.871	-0.933	22.312	-13.006	-13.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.824	0.904	15.859	18.333	18.333	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.006	0.022	19.379	-0.710	-0.710	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.011	0.002	19.510	0.618	0.618	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.030	-0.030	22.187	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.003	0.008	20.368	0.078	0.078	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.017	23.683	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.029	0.041	26.904	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.795	-0.881	30.197	-8.830	-8.830	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.004	-0.020	33.621	0.178	0.178	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.833	0.907	35.401	8.577	8.577	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.856	-0.915	34.890	-8.909	-8.909	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.008	-0.009	36.110	0.132	0.132	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.028	0.016	38.091	0.139	0.139	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.014	0.001	41.370	0.160	0.160	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.017	0.011	37.951	0.161	0.161	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.027	-0.026	41.590	0.185	0.185	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.011	43.164	0.156	0.156	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.831	-0.934	44.862	-6.780	-6.780	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.081	-0.026	41.962	0.125	0.125	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.008	-0.005	46.295	0.147	0.147	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.021	0.005	49.030	0.160	0.160	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.741	0.838	46.658	7.020	7.020	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.060	-0.052	47.099	0.240	0.240	0.000	0.000	0.000	0.000
127	A	127	TRP	0	0.031	0.026	51.613	0.054	0.054	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.028	-0.021	54.307	0.129	0.129	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.041	-0.008	53.999	0.109	0.109	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.096	-0.047	53.288	0.146	0.146	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.066	0.019	56.945	0.084	0.084	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.052	-0.022	60.101	0.062	0.062	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.007	-0.025	51.047	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.804	-0.891	58.243	-5.262	-5.262	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.092	-0.044	59.028	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.076	-0.048	62.449	0.117	0.117	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.955	63.883	4.863	4.863	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.798	-0.877	62.446	-5.136	-5.136	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.015	0.002	62.106	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.764	0.872	59.005	5.130	5.130	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.033	0.023	53.023	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.050	-0.045	56.354	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.011	0.008	50.267	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.016	-0.011	50.648	0.067	0.067	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.017	-0.011	44.827	-0.092	-0.092	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	-0.001	44.217	0.035	0.035	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.869	0.903	42.148	7.307	7.307	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.055	0.012	38.587	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.791	-0.888	34.217	-9.317	-9.317	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.025	-0.021	38.449	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.019	-0.003	38.879	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.002	0.011	31.536	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.022	-0.004	33.228	0.241	0.241	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.780	-0.884	32.626	-9.514	-9.514	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.021	0.005	35.918	0.224	0.224	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.794	-0.866	38.864	-7.380	-7.380	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.023	0.001	38.098	0.236	0.236	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.846	0.898	33.490	9.322	9.322	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.020	-0.007	40.723	0.215	0.215	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.054	-0.021	43.394	0.228	0.228	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.021	-0.036	41.976	0.120	0.120	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.007	0.031	44.200	0.102	0.102	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.013	-0.004	45.676	0.125	0.125	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.764	0.861	47.072	6.605	6.605	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.834	-0.909	46.046	-6.763	-6.763	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.002	0.001	48.235	0.118	0.118	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.070	-0.042	50.999	0.116	0.116	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.799	-0.875	49.759	-6.303	-6.303	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.757	0.883	47.830	6.758	6.758	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.019	-0.004	53.006	0.088	0.088	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.036	-0.002	53.204	0.115	0.115	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.010	0.004	55.126	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.016	0.003	52.799	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.910	-0.949	56.138	-5.284	-5.284	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.047	-0.023	51.296	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.039	-0.019	55.181	0.097	0.097	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.032	-0.026	53.147	0.057	0.057	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.008	0.012	47.117	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.855	-0.910	47.986	-6.618	-6.618	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.058	-0.041	41.822	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.031	0.009	42.682	0.144	0.144	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.029	-0.011	38.516	-0.224	-0.224	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.033	-0.038	34.720	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.813	-0.913	37.016	-8.338	-8.338	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.026	-0.028	38.859	0.131	0.131	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.011	-0.004	40.960	0.226	0.226	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.003	-0.017	40.169	0.280	0.280	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.000	0.005	43.016	0.188	0.188	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.819	0.912	44.827	7.091	7.091	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.880	-0.935	47.021	-6.593	-6.593	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.801	0.895	46.676	6.691	6.691	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.004	0.011	48.814	0.119	0.119	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.861	-0.919	50.611	-5.868	-5.868	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.018	52.667	0.162	0.162	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.019	-0.024	48.913	0.125	0.125	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.043	-0.022	53.119	0.131	0.131	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.033	-0.034	56.586	0.120	0.120	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.003	0.022	58.527	0.088	0.088	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.030	-0.042	60.082	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.065	0.031	58.668	0.134	0.134	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.028	0.035	58.405	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.054	-0.042	59.332	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.878	0.943	60.766	5.267	5.267	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.011	0.006	54.198	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.765	-0.879	56.402	-5.473	-5.473	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.007	-0.005	50.239	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.018	-0.010	47.411	0.019	0.019	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.019	0.015	45.219	-0.100	-0.100	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.016	0.012	42.359	0.034	0.034	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.015	0.000	39.255	-0.155	-0.155	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.073	0.024	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.711	-0.833	36.656	-8.340	-8.340	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.022	0.001	36.137	0.158	0.158	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.033	0.014	38.229	0.207	0.207	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.039	0.015	41.210	0.220	0.220	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.006	-0.010	37.183	0.194	0.194	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.052	0.035	42.813	0.154	0.154	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.033	0.007	44.639	0.195	0.195	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.024	0.007	45.751	0.194	0.194	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.895	-0.932	44.408	-7.068	-7.068	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.021	0.017	48.236	0.159	0.159	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.005	-0.010	50.078	0.173	0.173	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.909	0.960	47.137	6.907	6.907	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	0.008	52.385	0.124	0.124	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.791	0.877	54.179	5.912	5.912	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.069	-0.033	56.235	0.100	0.100	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.968	0.991	55.850	5.610	5.610	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.019	-0.015	52.861	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.013	-0.001	53.292	-0.088	-0.088	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.038	-0.002	52.376	0.035	0.035	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.003	0.023	50.254	-0.137	-0.137	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.004	-0.009	45.301	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.020	0.009	44.735	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.010	0.002	40.909	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.046	-0.025	35.603	0.058	0.058	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.778	-0.907	33.025	-9.636	-9.636	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.011	0.010	33.061	-0.295	-0.295	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.001	0.006	32.330	-0.280	-0.280	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.020	0.007	31.857	0.286	0.286	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.888	-0.960	34.078	-9.147	-9.147	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.039	0.008	37.417	0.298	0.298	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.014	0.011	35.104	0.255	0.255	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.006	0.011	39.020	0.218	0.218	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.024	-0.005	40.979	0.285	0.285	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.018	0.026	41.815	0.208	0.208	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.817	0.895	42.017	7.601	7.601	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.080	-0.069	44.215	0.210	0.210	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.048	-0.028	46.492	0.183	0.183	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.037	-0.006	46.590	0.110	0.110	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.048	-0.018	41.033	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.001	0.000	45.983	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.007	0.004	43.612	0.028	0.028	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.060	-0.059	38.212	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.019	0.004	36.429	0.070	0.070	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.016	0.007	30.752	-0.137	-0.137	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.001	0.010	30.264	-0.245	-0.245	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.765	-0.881	26.888	-12.056	-12.056	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.016	0.000	25.914	-0.425	-0.425	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.008	-0.002	23.190	-0.575	-0.575	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.009	-0.033	22.036	-1.256	-1.256	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.015	-0.012	22.264	-0.499	-0.499	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.027	0.000	19.713	-0.592	-0.592	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.825	0.917	15.351	18.177	18.177	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.037	0.021	17.235	-1.017	-1.017	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.037	-0.040	17.358	-0.584	-0.584	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.024	-0.012	10.410	-1.285	-1.285	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.767	-0.869	12.987	-21.647	-21.647	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.001	13.428	-1.034	-1.034	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.028	-0.007	13.045	-0.580	-0.580	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.784	0.849	6.386	39.689	39.689	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.044	-0.038	9.238	-3.838	-3.838	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.022	-0.011	11.476	-0.504	-0.504	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.051	-0.022	7.943	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.860	-0.906	5.989	-44.926	-44.926	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.051	-0.021	8.538	0.887	0.887	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.833	0.926	9.184	31.868	31.868	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.035	0.017	13.769	0.609	0.609	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.002	-0.013	15.906	-0.699	-0.699	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.053	0.022	16.531	-0.535	-0.535	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.827	-0.893	15.046	-17.849	-17.849	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.014	-0.008	15.438	-1.121	-1.121	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.078	-0.041	16.387	0.263	0.263	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.006	-0.011	18.874	0.468	0.468	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.062	-0.032	18.224	1.210	1.210	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.857	0.921	22.447	10.301	10.301	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.008	0.010	19.937	0.119	0.119	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.843	-0.919	24.643	-10.062	-10.062	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.022	-0.023	28.056	-0.142	-0.142	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.838	0.916	23.215	13.075	13.075	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.006	0.006	24.240	-0.359	-0.359	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.019	0.013	22.021	0.073	0.073	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.723	0.806	25.241	10.284	10.284	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.001	-0.008	25.335	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.004	-0.012	28.287	0.173	0.173	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.018	0.002	31.528	-0.226	-0.226	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	0.001	33.510	0.169	0.169	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.024	0.012	36.179	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.039	-0.006	36.847	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.686	-0.827	40.176	-7.017	-7.017	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.928	0.960	43.110	6.597	6.597	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.907	-0.920	45.391	-6.697	-6.697	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.018	-0.003	40.006	0.107	0.107	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.007	0.007	39.280	-0.215	-0.215	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.002	-0.011	38.659	-0.117	-0.117	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.961	-0.975	36.319	-8.281	-8.281	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.050	-0.023	34.009	-0.336	-0.336	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.041	-0.025	34.124	-0.274	-0.274	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.037	-0.011	35.944	0.270	0.270	0.000	0.000	0.000	0.000
309	A	309	LYS	0	0.107	0.061	38.644	-0.202	-0.202	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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