FMO DATABASE

FMODB ID: Z96QN

Calculation Name: 8ABP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-galactopyranose | alpha-d-galactopyranose

Ligand 3-letter code: GAL | GLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 8ABP

Chain ID: A

ChEMBL ID:

UniProt ID: P02924

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4295944.893787
FMO2-HF: Nuclear repulsion	4179946.793265
FMO2-HF: Total energy	-115998.100522
FMO2-MP2: Total energy	-116336.641588

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-93.73	-86.651	3.747	-5.485	-5.34	-0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.910

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	4	LYS	1	0.900	0.952	3.037	41.629	44.100	0.088	-1.161	-1.397	-0.006
4	A	5	LEU	0	0.012	0.010	5.315	5.878	5.972	-0.001	-0.006	-0.087	0.000
32	A	33	PHE	0	-0.110	-0.055	3.655	-10.752	-10.365	0.001	-0.128	-0.260	-0.001
33	A	34	GLU	-1	-0.892	-0.958	2.114	-98.220	-94.107	3.660	-4.179	-3.594	-0.057
34	A	35	VAL	0	0.012	0.005	4.449	3.530	3.544	-0.001	-0.011	-0.002	0.000
5	A	6	GLY	0	0.029	0.010	8.731	-0.772	-0.772	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.009	-0.011	11.552	0.681	0.681	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.005	0.010	14.133	0.271	0.271	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.027	0.004	17.162	0.590	0.590	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.825	0.911	20.381	11.705	11.705	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.008	-0.012	23.720	0.340	0.340	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.020	-0.007	20.872	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.828	-0.919	22.526	-12.071	-12.071	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.850	-0.920	25.705	-10.782	-10.782	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.017	-0.001	24.398	-0.645	-0.645	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.023	-0.004	23.762	-0.430	-0.430	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.035	0.002	21.073	-0.587	-0.587	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.050	-0.021	19.531	-1.006	-1.006	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.027	-0.027	19.111	-0.880	-0.880	0.000	0.000	0.000	0.000
19	A	20	GLU	0	-0.076	-0.076	18.568	-0.928	-0.928	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.018	-0.024	15.193	-1.037	-1.037	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.939	0.982	14.444	13.694	13.694	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.015	-0.010	15.439	-0.726	-0.726	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.042	0.041	12.661	-0.690	-0.690	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.804	-0.900	10.418	-30.082	-30.082	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.773	0.915	11.156	16.308	16.308	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.098	0.051	11.983	-0.988	-0.988	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.005	0.004	7.895	-1.055	-1.055	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.845	0.906	7.381	20.950	20.950	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.838	-0.894	9.512	-22.954	-22.954	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.041	-0.019	9.633	1.072	1.072	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.014	0.015	5.908	-0.996	-0.996	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.021	0.006	7.051	1.595	1.595	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.800	0.889	9.549	29.912	29.912	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.008	0.000	12.984	0.438	0.438	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.008	0.011	15.849	0.476	0.476	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.049	-0.031	18.941	0.013	0.013	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.051	0.020	21.671	0.328	0.328	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.804	-0.888	24.990	-11.268	-11.268	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.058	0.012	24.936	-0.563	-0.563	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.899	-0.930	25.291	-11.855	-11.855	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.896	0.930	22.006	11.457	11.457	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.021	-0.027	20.727	-0.882	-0.882	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.036	-0.022	20.286	-0.727	-0.727	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.002	-0.013	20.558	-0.499	-0.499	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.009	-0.001	16.693	-0.828	-0.828	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.013	-0.006	15.517	-1.397	-1.397	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.751	-0.830	15.700	-15.945	-15.945	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.015	-0.001	14.558	-1.084	-1.084	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.000	10.791	-2.029	-2.029	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.006	0.005	10.972	-2.358	-2.358	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.012	-0.001	12.405	-0.979	-0.979	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.036	-0.016	8.211	-0.958	-0.958	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.019	-0.006	7.446	-5.413	-5.413	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.056	-0.021	7.694	-3.815	-3.815	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.912	0.948	7.848	28.406	28.406	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.059	0.015	10.631	2.215	2.215	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.035	-0.020	11.628	-1.999	-1.999	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.026	0.027	13.867	1.280	1.280	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.040	-0.025	16.063	-0.311	-0.311	0.000	0.000	0.000	0.000
63	A	64	CYS	0	0.019	0.048	19.119	0.820	0.820	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.038	-0.041	22.319	-0.178	-0.178	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.032	0.014	23.887	0.334	0.334	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.831	-0.916	26.735	-9.716	-9.716	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.026	0.018	28.013	-0.343	-0.343	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.891	0.939	29.267	8.706	8.706	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.013	0.022	25.731	0.045	0.045	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.040	0.019	25.597	-0.337	-0.337	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.019	-0.032	25.730	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.006	0.005	26.358	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.010	0.013	20.675	-0.422	-0.422	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.000	-0.005	21.554	-0.585	-0.585	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.046	-0.017	22.856	-0.281	-0.281	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.880	0.909	20.231	14.010	14.010	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.007	0.011	18.288	-0.526	-0.526	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.925	0.946	18.654	12.123	12.123	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.008	0.010	20.450	0.022	0.022	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.071	-0.059	15.643	0.051	0.051	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.923	-0.946	14.946	-18.148	-18.148	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.114	-0.045	12.711	-1.239	-1.239	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.899	0.971	14.738	19.144	19.144	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.004	-0.006	15.513	-0.885	-0.885	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.021	0.000	16.958	0.729	0.729	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.001	0.010	18.983	-0.384	-0.384	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.024	-0.009	19.618	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.740	-0.831	22.097	-13.099	-13.099	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.825	-0.919	25.239	-10.835	-10.835	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.045	-0.024	25.892	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.014	0.008	21.804	0.274	0.274	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.012	-0.010	27.897	0.271	0.271	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.049	0.015	31.164	0.076	0.076	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.068	0.021	33.242	0.151	0.151	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.896	0.945	35.653	8.503	8.503	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.027	0.019	35.821	0.213	0.213	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.894	0.949	36.016	8.045	8.045	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.077	0.041	32.064	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.053	-0.010	27.102	0.203	0.203	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.830	-0.920	28.092	-10.493	-10.493	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.040	-0.025	27.039	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.069	-0.033	22.251	-0.399	-0.399	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.004	0.011	20.911	0.394	0.394	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.005	0.005	22.314	-0.460	-0.460	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.003	0.001	20.455	0.224	0.224	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.039	-0.008	23.732	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.058	0.045	26.395	0.113	0.113	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.059	0.029	29.083	0.158	0.158	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.046	-0.023	32.502	0.334	0.334	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.031	0.001	34.013	0.093	0.093	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.833	0.906	36.365	8.064	8.064	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.029	0.009	32.104	0.174	0.174	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.045	0.021	36.329	0.106	0.106	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.828	-0.910	38.729	-7.529	-7.529	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.826	0.910	38.437	8.284	8.284	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.007	0.007	38.549	0.233	0.233	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.037	0.018	40.955	0.147	0.147	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.021	-0.022	43.335	0.084	0.084	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.765	-0.862	41.529	-7.333	-7.333	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.023	-0.002	43.477	0.129	0.129	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.026	0.005	46.112	0.153	0.153	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.876	0.929	45.187	7.229	7.229	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.760	-0.879	47.062	-6.568	-6.568	0.000	0.000	0.000	0.000
124	A	125	MET	0	-0.030	-0.017	49.111	0.109	0.109	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.044	-0.025	51.804	0.074	0.074	0.000	0.000	0.000	0.000
126	A	127	LYS	0	-0.070	-0.025	49.559	0.132	0.132	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.733	0.859	47.735	6.648	6.648	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.015	0.003	54.692	0.089	0.089	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.050	-0.024	50.403	0.081	0.081	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.772	-0.860	57.291	-5.201	-5.201	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.046	0.026	56.378	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.818	0.875	58.451	5.021	5.021	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.838	-0.887	59.616	-5.312	-5.312	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.002	-0.014	54.390	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.035	-0.008	53.235	0.068	0.068	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.003	0.008	47.322	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.005	0.021	46.110	0.014	0.014	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.010	-0.014	44.212	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.007	0.010	40.335	0.056	0.056	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.025	-0.027	40.107	-0.226	-0.226	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.084	0.040	35.947	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.014	-0.003	36.840	-0.259	-0.259	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.899	-0.952	35.748	-8.448	-8.448	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.019	0.009	29.964	-0.180	-0.180	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.798	-0.880	32.837	-9.098	-9.098	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.059	0.034	29.475	0.358	0.358	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.042	0.026	32.597	0.076	0.076	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.869	0.935	34.796	8.699	8.699	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.861	0.918	32.631	9.610	9.610	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.868	0.929	30.027	10.246	10.246	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.001	-0.014	37.315	0.247	0.247	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.048	-0.032	40.300	0.240	0.240	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.054	0.027	40.836	0.172	0.172	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.037	-0.022	41.005	0.228	0.228	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.008	-0.011	42.881	0.230	0.230	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.873	-0.944	45.222	-6.805	-6.805	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.030	-0.010	44.743	0.150	0.150	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.008	-0.001	46.275	0.143	0.143	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.853	0.942	48.556	6.732	6.732	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.039	-0.016	49.310	0.136	0.136	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.031	-0.006	50.102	0.088	0.088	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.000	0.004	52.059	0.109	0.109	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.037	-0.016	52.035	0.106	0.106	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.013	-0.008	54.069	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.847	-0.948	53.294	-6.061	-6.061	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.858	0.922	54.036	5.357	5.357	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.032	-0.014	55.106	0.150	0.150	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.005	0.008	48.878	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.037	-0.022	50.686	0.030	0.030	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.012	-0.005	46.218	-0.235	-0.235	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.018	-0.009	44.930	0.126	0.126	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.011	0.018	42.258	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.007	-0.023	37.467	0.170	0.170	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.938	0.959	38.848	7.433	7.433	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.016	-0.015	34.047	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.023	-0.005	31.634	0.446	0.446	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.790	-0.885	32.259	-9.544	-9.544	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.036	0.015	34.171	0.250	0.250	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.009	-0.009	35.784	0.250	0.250	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.049	0.042	37.480	0.247	0.247	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.009	-0.009	38.503	0.231	0.231	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.012	0.008	40.193	0.229	0.229	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.908	-0.957	42.263	-7.194	-7.194	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.078	-0.029	42.669	0.206	0.206	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.062	0.016	44.204	0.201	0.201	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.014	0.009	46.075	0.260	0.260	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.083	-0.047	47.537	0.182	0.182	0.000	0.000	0.000	0.000
188	A	189	MET	0	0.010	0.014	49.004	0.208	0.208	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.001	-0.003	48.779	0.147	0.147	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.009	-0.001	52.207	0.137	0.137	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.090	-0.041	52.170	0.176	0.176	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.798	0.888	53.629	5.933	5.933	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.061	0.040	56.734	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.820	-0.908	58.226	-5.520	-5.520	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.063	-0.015	54.214	0.054	0.054	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.848	0.926	57.500	5.349	5.349	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.760	0.846	53.945	5.673	5.673	0.000	0.000	0.000	0.000
198	A	199	TRP	0	0.019	0.011	49.469	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.000	0.004	47.502	-0.093	-0.093	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.024	-0.016	42.578	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.007	0.007	41.856	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.035	0.003	39.399	0.068	0.068	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.027	0.010	31.460	-0.159	-0.159	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.061	0.034	30.611	0.124	0.124	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.692	-0.832	32.505	-9.361	-9.361	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.025	-0.013	31.452	0.329	0.329	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.019	-0.018	34.543	0.269	0.269	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.022	-0.002	37.156	0.272	0.272	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.001	-0.004	35.278	0.251	0.251	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.017	0.013	38.688	0.171	0.171	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.047	0.004	40.301	0.212	0.212	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.039	-0.012	42.304	0.199	0.199	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.715	0.794	40.209	7.895	7.895	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.032	0.022	44.083	0.154	0.154	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.049	-0.042	46.454	0.176	0.176	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.798	-0.870	45.349	-7.112	-7.112	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.020	-0.007	48.153	0.129	0.129	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.063	-0.039	49.687	0.223	0.223	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.010	0.007	52.334	0.120	0.120	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.012	-0.006	51.478	0.092	0.092	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.871	0.914	51.457	5.622	5.622	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.047	0.008	48.700	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.015	0.006	49.876	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.795	-0.859	52.457	-5.804	-5.804	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.011	0.005	46.632	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.005	0.011	45.309	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.040	0.025	42.777	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.016	-0.007	39.350	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.018	0.009	36.611	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.046	-0.024	32.174	0.061	0.061	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.009	-0.005	28.842	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.002	0.010	29.522	-0.314	-0.314	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.003	-0.028	25.915	0.174	0.174	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.783	-0.892	28.008	-11.404	-11.404	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.003	0.008	30.386	0.225	0.225	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.034	0.022	30.422	0.337	0.337	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.017	0.000	33.291	0.279	0.279	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.725	-0.806	34.927	-7.730	-7.730	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.008	-0.014	36.033	0.266	0.266	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.028	-0.024	35.442	0.128	0.128	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.808	0.926	38.167	8.042	8.042	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.028	0.018	41.252	0.083	0.083	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.019	-0.010	44.386	0.144	0.144	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.004	0.005	44.574	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.006	-0.029	42.651	0.125	0.125	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.048	0.013	45.740	0.062	0.062	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.046	-0.021	36.767	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.024	-0.002	42.595	-0.093	-0.093	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.030	-0.004	39.296	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.119	-0.081	34.459	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.002	0.009	35.264	0.018	0.018	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.039	0.016	28.686	-0.232	-0.232	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.002	0.007	28.535	0.078	0.078	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.032	-0.068	25.052	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.042	0.036	22.969	-0.481	-0.481	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.772	-0.893	20.427	-14.106	-14.106	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.009	0.003	19.639	-0.954	-0.954	0.000	0.000	0.000	0.000
258	A	259	HIS	0	-0.046	-0.033	20.235	-0.299	-0.299	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.035	0.031	17.515	-0.546	-0.546	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.090	-0.058	15.212	-1.258	-1.258	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.928	0.954	15.563	14.236	14.236	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.004	-0.021	17.148	-0.598	-0.598	0.000	0.000	0.000	0.000
263	A	264	SER	0	0.013	-0.016	11.829	-0.850	-0.850	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.884	-0.932	12.606	-18.863	-18.863	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.044	-0.022	14.428	-0.064	-0.064	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.011	0.020	12.226	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.013	0.001	7.003	1.148	1.148	0.000	0.000	0.000	0.000
268	A	269	ASN	0	0.013	0.001	11.511	-1.008	-1.008	0.000	0.000	0.000	0.000
269	A	270	TRP	0	-0.007	-0.006	14.037	0.131	0.131	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.047	-0.032	9.816	0.326	0.326	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.041	-0.024	9.142	-0.361	-0.361	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.832	0.908	10.618	22.449	22.449	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.926	-0.940	13.935	-14.944	-14.944	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.032	-0.013	16.604	1.036	1.036	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.833	-0.929	18.595	-14.670	-14.670	0.000	0.000	0.000	0.000
276	A	277	PRO	0	-0.040	-0.013	18.685	0.344	0.344	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.014	0.003	21.468	0.552	0.552	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.885	0.929	24.190	12.516	12.516	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.011	0.014	26.211	-0.089	-0.089	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.024	-0.015	23.870	-0.139	-0.139	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.905	-0.953	26.519	-9.930	-9.930	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.014	-0.008	25.119	0.065	0.065	0.000	0.000	0.000	0.000
283	A	284	THR	0	0.000	-0.026	28.494	0.106	0.106	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.841	-0.863	28.038	-10.934	-10.934	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.020	-0.028	31.348	-0.066	-0.066	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.011	0.014	32.871	0.287	0.287	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.015	-0.003	35.202	-0.125	-0.125	0.000	0.000	0.000	0.000
288	A	289	ILE	0	-0.033	0.004	33.013	0.060	0.060	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.064	0.010	36.972	0.142	0.142	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.901	0.918	39.072	7.300	7.300	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.912	-0.940	40.700	-7.372	-7.372	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.023	0.011	38.526	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	294	PHE	0	-0.009	-0.004	34.071	-0.293	-0.293	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.953	0.970	33.582	8.444	8.444	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.862	-0.903	33.232	-8.719	-8.719	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.813	-0.919	33.477	-9.285	-9.285	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.030	-0.011	28.722	-0.324	-0.324	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.889	-0.952	28.639	-11.579	-11.579	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.747	0.865	29.068	8.687	8.687	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.824	0.905	25.561	12.036	12.036	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.003	0.005	24.673	-0.562	-0.562	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.151	-0.093	23.502	-0.823	-0.823	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.030	0.014	25.762	0.254	0.254	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.040	-0.012	27.766	-0.171	-0.171	0.000	0.000	0.000	0.000
305	A	306	LYS	0	-0.025	0.002	25.158	0.708	0.708	0.000	0.000	0.000	0.000

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