FMO DATABASE

FMODB ID: RK5G8

Calculation Name: 5FTT-G-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | calcium ion

Ligand 3-letter code: NAG | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5FTT

Chain ID: G

ChEMBL ID:

UniProt ID: Q80TS3

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6182723.158175
FMO2-HF: Nuclear repulsion	6033326.970933
FMO2-HF: Total energy	-149396.187242
FMO2-MP2: Total energy	-149827.48367

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(G:97:VAL)

Summations of interaction energy for fragment #1(G:97:VAL)

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.
-178.116	-170.104	1.011	-4.051	-4.97	-0.037

Interaction energy analysis for fragmet #1(G:97:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.901

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	G	99	ARG	1	0.862	0.905	2.838	41.760	44.794	0.271	-1.561	-1.744	-0.013
17	G	113	CYS	0	-0.150	-0.024	2.291	7.797	9.264	0.444	-0.688	-1.222	-0.007
91	G	190	GLU	-1	-0.901	-0.951	3.020	-64.642	-63.515	0.027	-0.335	-0.818	-0.003
92	G	192	VAL	0	0.059	0.030	2.989	-20.790	-18.406	0.269	-1.467	-1.186	-0.014
4	G	100	ARG	1	0.814	0.875	5.542	23.609	23.609	0.000	0.000	0.000	0.000
5	G	101	GLU	-1	-0.921	-0.962	9.254	-23.914	-23.914	0.000	0.000	0.000	0.000
6	G	102	LEU	0	-0.015	-0.017	12.007	0.651	0.651	0.000	0.000	0.000	0.000
7	G	103	SER	0	-0.007	0.008	15.646	0.095	0.095	0.000	0.000	0.000	0.000
8	G	104	CYS	0	-0.048	-0.020	19.042	-0.080	-0.080	0.000	0.000	0.000	0.000
9	G	105	GLU	-1	-0.794	-0.901	22.592	-11.220	-11.220	0.000	0.000	0.000	0.000
10	G	106	SER	0	-0.090	-0.049	25.336	0.441	0.441	0.000	0.000	0.000	0.000
11	G	107	TYR	0	0.002	0.013	22.220	0.072	0.072	0.000	0.000	0.000	0.000
12	G	108	PRO	0	-0.045	-0.026	21.054	-0.391	-0.391	0.000	0.000	0.000	0.000
13	G	109	ILE	0	0.002	0.015	15.223	-0.253	-0.253	0.000	0.000	0.000	0.000
14	G	110	GLU	-1	-0.942	-0.981	15.067	-17.160	-17.160	0.000	0.000	0.000	0.000
15	G	111	LEU	0	0.008	0.016	10.386	-1.391	-1.391	0.000	0.000	0.000	0.000
16	G	112	ARG	1	0.993	0.979	10.279	22.360	22.360	0.000	0.000	0.000	0.000
18	G	114	PRO	0	0.018	0.008	5.758	4.113	4.113	0.000	0.000	0.000	0.000
19	G	115	GLY	0	0.009	-0.006	8.828	-0.715	-0.715	0.000	0.000	0.000	0.000
20	G	116	THR	0	-0.019	-0.023	10.803	1.669	1.669	0.000	0.000	0.000	0.000
21	G	117	ASP	-1	-0.925	-0.949	5.782	-43.288	-43.288	0.000	0.000	0.000	0.000
22	G	118	VAL	0	-0.035	-0.010	8.296	2.149	2.149	0.000	0.000	0.000	0.000
23	G	119	ILE	0	-0.025	-0.017	6.975	-6.181	-6.181	0.000	0.000	0.000	0.000
24	G	120	MET	0	0.013	0.009	6.829	4.238	4.238	0.000	0.000	0.000	0.000
25	G	121	ILE	0	-0.022	-0.021	7.899	-3.849	-3.849	0.000	0.000	0.000	0.000
26	G	122	GLU	-1	-0.949	-0.961	9.031	-29.136	-29.136	0.000	0.000	0.000	0.000
27	G	123	SER	0	-0.019	-0.024	10.866	1.945	1.945	0.000	0.000	0.000	0.000
28	G	124	ALA	0	0.025	0.002	13.517	-1.137	-1.137	0.000	0.000	0.000	0.000
29	G	125	ASN	0	-0.007	-0.001	16.206	1.345	1.345	0.000	0.000	0.000	0.000
30	G	126	TYR	0	0.030	0.021	19.559	-0.218	-0.218	0.000	0.000	0.000	0.000
31	G	127	GLY	0	0.029	-0.007	22.288	0.554	0.554	0.000	0.000	0.000	0.000
32	G	128	ARG	1	0.816	0.905	23.603	11.706	11.706	0.000	0.000	0.000	0.000
33	G	129	THR	0	-0.044	-0.026	20.095	0.337	0.337	0.000	0.000	0.000	0.000
34	G	130	ASP	-1	-0.839	-0.914	21.559	-12.843	-12.843	0.000	0.000	0.000	0.000
35	G	131	ASP	-1	-0.807	-0.912	23.438	-10.892	-10.892	0.000	0.000	0.000	0.000
36	G	132	LYS	1	0.898	0.938	24.068	10.718	10.718	0.000	0.000	0.000	0.000
37	G	133	ILE	0	-0.040	-0.006	18.120	-0.113	-0.113	0.000	0.000	0.000	0.000
38	G	135	ASP	-1	-0.888	-0.938	23.482	-10.198	-10.198	0.000	0.000	0.000	0.000
39	G	136	SER	0	-0.041	-0.047	26.799	-0.036	-0.036	0.000	0.000	0.000	0.000
40	G	137	ASP	-1	-0.884	-0.939	29.960	-8.509	-8.509	0.000	0.000	0.000	0.000
41	G	138	PRO	0	0.033	-0.004	32.473	-0.188	-0.188	0.000	0.000	0.000	0.000
42	G	139	ALA	0	-0.027	0.006	33.749	-0.054	-0.054	0.000	0.000	0.000	0.000
43	G	140	GLN	0	-0.035	-0.020	30.932	0.170	0.170	0.000	0.000	0.000	0.000
44	G	141	MET	0	-0.063	-0.014	27.602	-0.309	-0.309	0.000	0.000	0.000	0.000
45	G	142	GLU	-1	-0.953	-0.985	29.697	-9.296	-9.296	0.000	0.000	0.000	0.000
46	G	143	ASN	0	-0.047	-0.017	31.244	0.343	0.343	0.000	0.000	0.000	0.000
47	G	144	ILE	0	-0.035	-0.015	29.623	0.095	0.095	0.000	0.000	0.000	0.000
48	G	145	ARG	1	0.916	0.970	27.535	10.308	10.308	0.000	0.000	0.000	0.000
49	G	146	CYS	0	-0.102	-0.044	26.698	0.309	0.309	0.000	0.000	0.000	0.000
50	G	147	TYR	0	0.001	-0.009	23.167	-0.346	-0.346	0.000	0.000	0.000	0.000
51	G	148	LEU	0	0.054	0.030	23.435	0.520	0.520	0.000	0.000	0.000	0.000
52	G	149	PRO	0	0.003	-0.007	22.360	-0.648	-0.648	0.000	0.000	0.000	0.000
53	G	150	ASP	-1	-0.840	-0.919	21.403	-13.200	-13.200	0.000	0.000	0.000	0.000
54	G	151	ALA	0	0.004	0.012	19.733	-0.268	-0.268	0.000	0.000	0.000	0.000
55	G	152	TYR	0	-0.002	0.003	12.917	0.184	0.184	0.000	0.000	0.000	0.000
56	G	153	LYS	1	0.833	0.915	17.228	12.152	12.152	0.000	0.000	0.000	0.000
57	G	154	ILE	0	0.010	0.007	19.707	-0.248	-0.248	0.000	0.000	0.000	0.000
58	G	155	MET	0	0.004	0.002	14.788	0.225	0.225	0.000	0.000	0.000	0.000
59	G	156	SER	0	-0.018	-0.021	15.256	-1.319	-1.319	0.000	0.000	0.000	0.000
60	G	157	GLN	0	-0.010	0.004	16.286	-0.069	-0.069	0.000	0.000	0.000	0.000
61	G	158	ARG	1	0.917	0.971	17.789	15.280	15.280	0.000	0.000	0.000	0.000
62	G	159	CYS	0	-0.065	-0.030	12.904	1.630	1.630	0.000	0.000	0.000	0.000
63	G	160	ASN	0	0.096	0.056	12.081	-3.209	-3.209	0.000	0.000	0.000	0.000
64	G	161	ASN	0	-0.007	-0.013	12.208	0.465	0.465	0.000	0.000	0.000	0.000
65	G	162	ARG	1	0.914	0.963	12.560	19.186	19.186	0.000	0.000	0.000	0.000
66	G	163	THR	0	0.014	0.022	10.868	-1.223	-1.223	0.000	0.000	0.000	0.000
67	G	164	GLN	0	-0.034	-0.030	11.276	-0.995	-0.995	0.000	0.000	0.000	0.000
68	G	166	ALA	0	0.050	0.039	15.406	-0.506	-0.506	0.000	0.000	0.000	0.000
69	G	167	VAL	0	-0.015	-0.018	17.431	0.761	0.761	0.000	0.000	0.000	0.000
70	G	168	VAL	0	0.061	0.029	19.976	-0.228	-0.228	0.000	0.000	0.000	0.000
71	G	169	ALA	0	0.034	0.031	21.208	0.147	0.147	0.000	0.000	0.000	0.000
72	G	170	GLY	0	0.035	-0.002	23.211	0.439	0.439	0.000	0.000	0.000	0.000
73	G	171	PRO	0	0.067	0.021	26.754	-0.264	-0.264	0.000	0.000	0.000	0.000
74	G	172	ASP	-1	-0.882	-0.918	27.741	-10.381	-10.381	0.000	0.000	0.000	0.000
75	G	173	VAL	0	-0.069	-0.028	22.341	-0.139	-0.139	0.000	0.000	0.000	0.000
76	G	174	PHE	0	0.009	-0.003	19.537	-0.433	-0.433	0.000	0.000	0.000	0.000
77	G	175	PRO	0	-0.003	0.006	25.732	0.366	0.366	0.000	0.000	0.000	0.000
78	G	176	ASP	-1	-0.805	-0.919	28.103	-10.680	-10.680	0.000	0.000	0.000	0.000
79	G	177	PRO	0	-0.038	-0.006	26.930	0.302	0.302	0.000	0.000	0.000	0.000
80	G	179	PRO	0	0.074	0.035	31.854	-0.050	-0.050	0.000	0.000	0.000	0.000
81	G	180	GLY	0	-0.034	-0.017	34.506	0.121	0.121	0.000	0.000	0.000	0.000
82	G	181	THR	0	-0.002	0.002	28.816	0.063	0.063	0.000	0.000	0.000	0.000
83	G	182	TYR	0	0.002	0.007	26.193	0.009	0.009	0.000	0.000	0.000	0.000
84	G	183	LYS	1	0.790	0.890	25.093	10.821	10.821	0.000	0.000	0.000	0.000
85	G	184	TYR	0	0.021	0.012	19.347	0.292	0.292	0.000	0.000	0.000	0.000
86	G	185	LEU	0	-0.038	-0.011	17.590	0.193	0.193	0.000	0.000	0.000	0.000
87	G	186	GLU	-1	-0.823	-0.888	14.662	-19.486	-19.486	0.000	0.000	0.000	0.000
88	G	187	VAL	0	-0.003	-0.009	11.929	0.316	0.316	0.000	0.000	0.000	0.000
89	G	188	GLN	0	0.024	0.016	9.621	-0.729	-0.729	0.000	0.000	0.000	0.000
90	G	189	TYR	0	0.004	-0.004	7.045	0.390	0.390	0.000	0.000	0.000	0.000
93	G	193	PRO	0	0.028	-0.004	5.910	4.324	4.324	0.000	0.000	0.000	0.000
94	G	194	TYR	0	0.048	0.010	9.357	1.788	1.788	0.000	0.000	0.000	0.000
95	G	195	LYS	1	0.846	0.940	11.932	19.883	19.883	0.000	0.000	0.000	0.000
96	G	196	VAL	0	0.054	0.031	14.065	-1.034	-1.034	0.000	0.000	0.000	0.000
97	G	197	GLU	-1	-0.932	-0.965	16.528	-15.271	-15.271	0.000	0.000	0.000	0.000
98	G	198	GLN	0	-0.027	-0.027	19.636	0.607	0.607	0.000	0.000	0.000	0.000
99	G	199	LYS	1	0.893	0.930	23.244	10.653	10.653	0.000	0.000	0.000	0.000
100	G	200	VAL	0	0.014	0.040	22.102	0.368	0.368	0.000	0.000	0.000	0.000
101	G	201	PHE	0	0.003	-0.002	22.272	0.052	0.052	0.000	0.000	0.000	0.000
102	G	202	LEU	0	-0.043	-0.016	23.799	0.237	0.237	0.000	0.000	0.000	0.000
103	G	203	CYS	0	0.008	0.028	26.324	0.358	0.358	0.000	0.000	0.000	0.000
104	G	204	PRO	0	-0.012	-0.001	30.085	-0.133	-0.133	0.000	0.000	0.000	0.000
105	G	205	GLY	0	-0.012	-0.015	32.493	0.055	0.055	0.000	0.000	0.000	0.000
106	G	206	LEU	0	0.017	0.020	34.758	0.102	0.102	0.000	0.000	0.000	0.000
107	G	207	LEU	0	-0.034	-0.012	38.019	0.075	0.075	0.000	0.000	0.000	0.000
108	G	208	LYS	1	0.906	0.954	40.579	7.715	7.715	0.000	0.000	0.000	0.000
109	G	209	GLY	0	-0.016	-0.011	43.498	0.220	0.220	0.000	0.000	0.000	0.000
110	G	210	VAL	0	0.000	0.015	43.965	-0.186	-0.186	0.000	0.000	0.000	0.000
111	G	211	TYR	0	-0.013	-0.005	45.362	0.176	0.176	0.000	0.000	0.000	0.000
112	G	212	GLN	0	0.016	0.013	46.342	-0.092	-0.092	0.000	0.000	0.000	0.000
113	G	213	SER	0	-0.043	-0.004	43.708	-0.066	-0.066	0.000	0.000	0.000	0.000
114	G	214	GLU	-1	-0.809	-0.904	42.175	-7.567	-7.567	0.000	0.000	0.000	0.000
115	G	215	HIS	0	0.018	0.027	46.737	0.077	0.077	0.000	0.000	0.000	0.000
116	G	216	LEU	0	-0.043	-0.010	44.396	0.004	0.004	0.000	0.000	0.000	0.000
117	G	217	PHE	0	-0.012	-0.017	47.815	0.099	0.099	0.000	0.000	0.000	0.000
118	G	218	GLU	-1	-0.878	-0.922	52.121	-5.594	-5.594	0.000	0.000	0.000	0.000
119	G	219	SER	0	-0.014	-0.015	51.891	0.056	0.056	0.000	0.000	0.000	0.000
120	G	220	ASP	-1	-0.829	-0.910	53.865	-5.841	-5.841	0.000	0.000	0.000	0.000
121	G	221	HIS	1	0.776	0.871	53.274	6.049	6.049	0.000	0.000	0.000	0.000
122	G	222	GLN	0	0.012	0.010	54.268	-0.095	-0.095	0.000	0.000	0.000	0.000
123	G	223	SER	0	0.025	-0.001	52.111	-0.050	-0.050	0.000	0.000	0.000	0.000
124	G	224	GLY	0	0.008	-0.014	49.333	0.051	0.051	0.000	0.000	0.000	0.000
125	G	225	ALA	0	0.033	0.033	43.869	0.002	0.002	0.000	0.000	0.000	0.000
126	G	226	TRP	0	-0.051	-0.053	42.366	-0.045	-0.045	0.000	0.000	0.000	0.000
127	G	227	CYS	0	0.025	0.029	38.176	-0.088	-0.088	0.000	0.000	0.000	0.000
128	G	228	LYS	1	0.909	0.962	34.889	9.116	9.116	0.000	0.000	0.000	0.000
129	G	229	ASP	-1	-0.731	-0.866	30.715	-10.606	-10.606	0.000	0.000	0.000	0.000
130	G	230	PRO	0	0.004	0.019	30.168	-0.106	-0.106	0.000	0.000	0.000	0.000
131	G	231	LEU	0	0.012	0.023	25.071	-0.323	-0.323	0.000	0.000	0.000	0.000
132	G	232	GLN	0	-0.061	-0.033	26.335	-0.488	-0.488	0.000	0.000	0.000	0.000
133	G	233	ALA	0	-0.009	0.002	26.684	0.297	0.297	0.000	0.000	0.000	0.000
134	G	234	SER	0	-0.025	-0.021	28.538	0.184	0.184	0.000	0.000	0.000	0.000
135	G	235	ASP	-1	-0.885	-0.957	32.147	-9.061	-9.061	0.000	0.000	0.000	0.000
136	G	236	LYS	1	0.847	0.920	34.598	9.288	9.288	0.000	0.000	0.000	0.000
137	G	237	ILE	0	-0.034	0.000	37.093	-0.107	-0.107	0.000	0.000	0.000	0.000
138	G	238	TYR	0	-0.031	-0.022	35.193	0.031	0.031	0.000	0.000	0.000	0.000
139	G	239	TYR	0	0.069	0.025	40.643	0.058	0.058	0.000	0.000	0.000	0.000
140	G	240	MET	0	-0.004	-0.002	43.523	0.058	0.058	0.000	0.000	0.000	0.000
141	G	241	PRO	0	0.015	0.020	46.427	0.021	0.021	0.000	0.000	0.000	0.000
142	G	242	TRP	0	0.049	0.013	50.076	0.101	0.101	0.000	0.000	0.000	0.000
143	G	243	THR	0	-0.029	-0.031	51.533	0.173	0.173	0.000	0.000	0.000	0.000
144	G	244	PRO	0	0.034	0.037	53.950	-0.082	-0.082	0.000	0.000	0.000	0.000
145	G	245	TYR	0	-0.064	-0.043	55.056	0.115	0.115	0.000	0.000	0.000	0.000
146	G	246	ARG	1	0.889	0.930	54.614	5.534	5.534	0.000	0.000	0.000	0.000
147	G	247	THR	0	0.072	0.064	48.369	-0.031	-0.031	0.000	0.000	0.000	0.000
148	G	248	ASP	-1	-0.829	-0.915	48.476	-6.394	-6.394	0.000	0.000	0.000	0.000
149	G	249	THR	0	-0.036	-0.022	46.695	-0.068	-0.068	0.000	0.000	0.000	0.000
150	G	250	LEU	0	0.034	0.040	39.776	0.014	0.014	0.000	0.000	0.000	0.000
151	G	251	THR	0	-0.055	-0.023	44.280	0.041	0.041	0.000	0.000	0.000	0.000
152	G	252	GLU	-1	-0.751	-0.854	37.647	-8.718	-8.718	0.000	0.000	0.000	0.000
153	G	253	TYR	0	0.004	0.010	41.397	0.190	0.190	0.000	0.000	0.000	0.000
154	G	254	SER	0	-0.024	-0.034	39.446	-0.188	-0.188	0.000	0.000	0.000	0.000
155	G	255	SER	0	0.005	-0.016	38.811	-0.186	-0.186	0.000	0.000	0.000	0.000
156	G	256	LYS	1	0.913	0.927	40.743	7.791	7.791	0.000	0.000	0.000	0.000
157	G	257	ASP	-1	-0.879	-0.940	42.633	-7.118	-7.118	0.000	0.000	0.000	0.000
158	G	258	ASP	-1	-0.843	-0.871	43.334	-7.110	-7.110	0.000	0.000	0.000	0.000
159	G	259	PHE	0	-0.035	-0.016	43.835	0.138	0.138	0.000	0.000	0.000	0.000
160	G	260	ILE	0	0.005	0.004	45.850	0.131	0.131	0.000	0.000	0.000	0.000
161	G	261	ALA	0	-0.070	-0.028	48.494	0.163	0.163	0.000	0.000	0.000	0.000
162	G	262	GLY	0	0.029	0.027	49.483	0.109	0.109	0.000	0.000	0.000	0.000
163	G	263	ARG	1	0.840	0.904	47.191	6.735	6.735	0.000	0.000	0.000	0.000
164	G	264	PRO	0	-0.015	-0.018	45.514	-0.171	-0.171	0.000	0.000	0.000	0.000
165	G	265	THR	0	-0.011	-0.004	39.898	0.079	0.079	0.000	0.000	0.000	0.000
166	G	266	THR	0	-0.039	-0.020	40.390	0.023	0.023	0.000	0.000	0.000	0.000
167	G	267	THR	0	0.035	0.028	43.705	-0.011	-0.011	0.000	0.000	0.000	0.000
168	G	268	TYR	0	-0.081	-0.052	37.921	-0.043	-0.043	0.000	0.000	0.000	0.000
169	G	269	LYS	1	0.879	0.912	43.381	6.576	6.576	0.000	0.000	0.000	0.000
170	G	270	LEU	0	0.012	0.022	42.657	-0.134	-0.134	0.000	0.000	0.000	0.000
171	G	271	PRO	0	-0.022	-0.007	42.772	0.171	0.171	0.000	0.000	0.000	0.000
172	G	272	HIS	0	-0.040	-0.029	44.618	0.004	0.004	0.000	0.000	0.000	0.000
173	G	273	ARG	1	0.929	0.990	47.173	5.963	5.963	0.000	0.000	0.000	0.000
174	G	274	VAL	0	-0.004	-0.003	45.499	-0.097	-0.097	0.000	0.000	0.000	0.000
175	G	275	ASP	-1	-0.748	-0.863	47.699	-6.143	-6.143	0.000	0.000	0.000	0.000
176	G	276	GLY	0	0.021	0.025	47.477	-0.146	-0.146	0.000	0.000	0.000	0.000
177	G	277	THR	0	-0.052	-0.041	47.073	-0.013	-0.013	0.000	0.000	0.000	0.000
178	G	278	GLY	0	0.059	0.046	43.536	-0.111	-0.111	0.000	0.000	0.000	0.000
179	G	279	PHE	0	-0.094	-0.061	39.974	-0.065	-0.065	0.000	0.000	0.000	0.000
180	G	280	VAL	0	0.068	0.043	35.743	-0.052	-0.052	0.000	0.000	0.000	0.000
181	G	281	VAL	0	-0.047	-0.033	33.436	0.008	0.008	0.000	0.000	0.000	0.000
182	G	282	TYR	0	0.055	0.009	26.448	-0.046	-0.046	0.000	0.000	0.000	0.000
183	G	283	ASP	-1	-0.871	-0.932	25.745	-12.570	-12.570	0.000	0.000	0.000	0.000
184	G	284	GLY	0	-0.016	-0.008	28.675	-0.053	-0.053	0.000	0.000	0.000	0.000
185	G	285	ALA	0	-0.055	-0.027	31.317	0.296	0.296	0.000	0.000	0.000	0.000
186	G	286	LEU	0	-0.020	0.001	33.090	0.010	0.010	0.000	0.000	0.000	0.000
187	G	287	PHE	0	-0.006	-0.004	31.688	-0.067	-0.067	0.000	0.000	0.000	0.000
188	G	288	PHE	0	0.037	0.003	37.590	0.125	0.125	0.000	0.000	0.000	0.000
189	G	289	ASN	0	0.045	0.012	41.403	0.036	0.036	0.000	0.000	0.000	0.000
190	G	290	LYS	1	0.839	0.921	44.166	7.181	7.181	0.000	0.000	0.000	0.000
191	G	291	GLU	-1	-0.809	-0.916	46.414	-5.986	-5.986	0.000	0.000	0.000	0.000
192	G	292	ARG	1	0.794	0.890	50.217	5.867	5.867	0.000	0.000	0.000	0.000
193	G	293	THR	0	-0.041	-0.028	47.377	-0.024	-0.024	0.000	0.000	0.000	0.000
194	G	294	ARG	1	0.878	0.951	45.948	6.657	6.657	0.000	0.000	0.000	0.000
195	G	295	ASN	0	-0.003	-0.025	43.191	-0.139	-0.139	0.000	0.000	0.000	0.000
196	G	296	ILE	0	0.027	0.033	38.206	0.115	0.115	0.000	0.000	0.000	0.000
197	G	297	VAL	0	-0.053	-0.027	39.648	-0.126	-0.126	0.000	0.000	0.000	0.000
198	G	298	LYS	1	0.917	0.971	30.125	10.393	10.393	0.000	0.000	0.000	0.000
199	G	299	PHE	0	-0.008	-0.022	36.647	0.095	0.095	0.000	0.000	0.000	0.000
200	G	300	ASP	-1	-0.765	-0.853	32.322	-10.132	-10.132	0.000	0.000	0.000	0.000
201	G	301	LEU	0	0.001	0.000	34.378	0.283	0.283	0.000	0.000	0.000	0.000
202	G	302	ARG	1	0.902	0.957	29.971	10.764	10.764	0.000	0.000	0.000	0.000
203	G	303	THR	0	-0.087	-0.087	32.834	0.193	0.193	0.000	0.000	0.000	0.000
204	G	304	ARG	1	0.855	0.931	35.478	8.192	8.192	0.000	0.000	0.000	0.000
205	G	305	ILE	0	0.007	0.013	35.201	0.288	0.288	0.000	0.000	0.000	0.000
206	G	306	LYS	1	0.791	0.884	37.184	7.518	7.518	0.000	0.000	0.000	0.000
207	G	307	SER	0	0.006	-0.009	33.116	-0.055	-0.055	0.000	0.000	0.000	0.000
208	G	308	GLY	0	0.028	0.009	34.808	-0.185	-0.185	0.000	0.000	0.000	0.000
209	G	309	GLU	-1	-0.809	-0.895	36.867	-7.218	-7.218	0.000	0.000	0.000	0.000
210	G	310	ALA	0	0.047	0.045	37.128	-0.008	-0.008	0.000	0.000	0.000	0.000
211	G	311	ILE	0	-0.024	-0.015	39.111	0.203	0.203	0.000	0.000	0.000	0.000
212	G	312	ILE	0	0.041	0.025	39.416	-0.142	-0.142	0.000	0.000	0.000	0.000
213	G	313	ALA	0	0.018	-0.005	41.905	0.234	0.234	0.000	0.000	0.000	0.000
214	G	314	ASN	0	-0.037	-0.034	43.820	0.099	0.099	0.000	0.000	0.000	0.000
215	G	315	ALA	0	0.013	0.040	44.875	0.139	0.139	0.000	0.000	0.000	0.000
216	G	316	ASN	0	-0.027	-0.015	46.940	0.072	0.072	0.000	0.000	0.000	0.000
217	G	317	TYR	0	-0.017	-0.026	48.915	-0.137	-0.137	0.000	0.000	0.000	0.000
218	G	318	HIS	0	-0.094	-0.073	50.715	0.270	0.270	0.000	0.000	0.000	0.000
219	G	319	ASP	-1	-0.766	-0.876	53.249	-5.717	-5.717	0.000	0.000	0.000	0.000
220	G	320	THR	0	-0.059	-0.007	53.324	0.135	0.135	0.000	0.000	0.000	0.000
221	G	321	SER	0	-0.090	-0.076	51.056	0.050	0.050	0.000	0.000	0.000	0.000
222	G	322	PRO	0	-0.033	0.018	50.851	-0.155	-0.155	0.000	0.000	0.000	0.000
223	G	323	TYR	0	-0.037	-0.054	45.035	0.023	0.023	0.000	0.000	0.000	0.000
224	G	324	ARG	1	0.774	0.864	52.066	5.626	5.626	0.000	0.000	0.000	0.000
225	G	325	TRP	0	0.018	0.019	50.551	0.144	0.144	0.000	0.000	0.000	0.000
226	G	326	GLY	0	-0.013	0.003	55.097	0.087	0.087	0.000	0.000	0.000	0.000
227	G	327	GLY	0	0.032	-0.004	53.463	-0.118	-0.118	0.000	0.000	0.000	0.000
228	G	328	LYS	1	0.747	0.851	51.979	5.670	5.670	0.000	0.000	0.000	0.000
229	G	329	SER	0	0.011	0.023	48.538	-0.161	-0.161	0.000	0.000	0.000	0.000
230	G	330	ASP	-1	-0.804	-0.908	49.016	-6.327	-6.327	0.000	0.000	0.000	0.000
231	G	331	ILE	0	-0.035	-0.022	43.102	-0.080	-0.080	0.000	0.000	0.000	0.000
232	G	332	ASP	-1	-0.799	-0.866	43.140	-7.401	-7.401	0.000	0.000	0.000	0.000
233	G	333	LEU	0	-0.074	-0.043	37.397	-0.151	-0.151	0.000	0.000	0.000	0.000
234	G	334	ALA	0	0.074	0.045	37.397	0.068	0.068	0.000	0.000	0.000	0.000
235	G	335	VAL	0	-0.049	-0.038	31.333	-0.236	-0.236	0.000	0.000	0.000	0.000
236	G	336	ASP	-1	-0.783	-0.874	31.755	-9.830	-9.830	0.000	0.000	0.000	0.000
237	G	337	GLU	-1	-0.768	-0.891	28.294	-10.286	-10.286	0.000	0.000	0.000	0.000
238	G	338	ASN	0	-0.038	-0.004	27.191	-0.609	-0.609	0.000	0.000	0.000	0.000
239	G	339	GLY	0	0.011	-0.004	27.656	-0.444	-0.444	0.000	0.000	0.000	0.000
240	G	340	LEU	0	-0.067	-0.013	29.387	0.313	0.313	0.000	0.000	0.000	0.000
241	G	341	TRP	0	0.005	-0.014	32.254	0.121	0.121	0.000	0.000	0.000	0.000
242	G	342	VAL	0	-0.033	-0.021	35.544	0.150	0.150	0.000	0.000	0.000	0.000
243	G	343	ILE	0	0.023	0.013	38.967	-0.013	-0.013	0.000	0.000	0.000	0.000
244	G	344	TYR	0	-0.022	-0.044	40.618	0.254	0.254	0.000	0.000	0.000	0.000
245	G	345	ALA	0	0.083	0.042	45.052	0.036	0.036	0.000	0.000	0.000	0.000
246	G	346	THR	0	0.012	0.010	46.001	0.038	0.038	0.000	0.000	0.000	0.000
247	G	347	GLU	-1	-0.837	-0.921	48.973	-5.892	-5.892	0.000	0.000	0.000	0.000
248	G	348	GLN	0	-0.054	-0.035	48.914	0.075	0.075	0.000	0.000	0.000	0.000
249	G	349	ASN	0	0.027	0.025	47.268	0.126	0.126	0.000	0.000	0.000	0.000
250	G	350	ASN	0	-0.106	-0.065	50.221	0.044	0.044	0.000	0.000	0.000	0.000
251	G	351	GLY	0	0.015	0.002	52.042	0.084	0.084	0.000	0.000	0.000	0.000
252	G	352	LYS	1	0.881	0.967	49.555	6.161	6.161	0.000	0.000	0.000	0.000
253	G	353	ILE	0	-0.001	-0.005	44.458	-0.076	-0.076	0.000	0.000	0.000	0.000
254	G	354	VAL	0	-0.049	-0.005	42.409	-0.009	-0.009	0.000	0.000	0.000	0.000
255	G	355	ILE	0	0.019	0.016	38.694	-0.004	-0.004	0.000	0.000	0.000	0.000
256	G	356	SER	0	0.013	-0.005	37.165	0.057	0.057	0.000	0.000	0.000	0.000
257	G	357	GLN	0	0.013	0.033	28.851	0.079	0.079	0.000	0.000	0.000	0.000
258	G	358	LEU	0	-0.044	-0.027	33.148	0.124	0.124	0.000	0.000	0.000	0.000
259	G	359	ASN	0	0.040	0.018	26.299	-0.220	-0.220	0.000	0.000	0.000	0.000
260	G	360	PRO	0	0.009	0.004	27.182	0.271	0.271	0.000	0.000	0.000	0.000
261	G	361	TYR	0	-0.031	-0.041	23.699	0.134	0.134	0.000	0.000	0.000	0.000
262	G	362	THR	0	0.001	-0.017	27.557	0.358	0.358	0.000	0.000	0.000	0.000
263	G	363	LEU	0	-0.035	-0.003	30.209	0.378	0.378	0.000	0.000	0.000	0.000
264	G	364	ARG	1	0.814	0.899	31.571	10.407	10.407	0.000	0.000	0.000	0.000
265	G	365	ILE	0	-0.002	-0.003	32.866	-0.187	-0.187	0.000	0.000	0.000	0.000
266	G	366	GLU	-1	-0.885	-0.935	27.836	-11.587	-11.587	0.000	0.000	0.000	0.000
267	G	367	GLY	0	0.002	0.006	31.917	-0.176	-0.176	0.000	0.000	0.000	0.000
268	G	368	THR	0	-0.033	-0.023	34.614	0.082	0.082	0.000	0.000	0.000	0.000
269	G	369	TRP	0	0.006	0.013	33.240	-0.058	-0.058	0.000	0.000	0.000	0.000
270	G	370	ASP	-1	-0.879	-0.939	40.436	-7.208	-7.208	0.000	0.000	0.000	0.000
271	G	371	THR	0	-0.072	-0.044	43.214	0.009	0.009	0.000	0.000	0.000	0.000
272	G	372	ALA	0	0.048	0.003	45.859	0.133	0.133	0.000	0.000	0.000	0.000
273	G	373	TYR	0	-0.053	-0.030	48.710	0.181	0.181	0.000	0.000	0.000	0.000
274	G	374	ASP	-1	-0.791	-0.885	49.961	-6.055	-6.055	0.000	0.000	0.000	0.000
275	G	375	LYS	1	0.860	0.936	46.213	6.854	6.854	0.000	0.000	0.000	0.000
276	G	376	ARG	1	0.848	0.907	50.914	5.889	5.889	0.000	0.000	0.000	0.000
277	G	377	SER	0	-0.022	-0.007	54.141	0.126	0.126	0.000	0.000	0.000	0.000
278	G	378	ALA	0	-0.020	0.008	49.511	0.018	0.018	0.000	0.000	0.000	0.000
279	G	379	SER	0	0.008	-0.004	51.196	0.098	0.098	0.000	0.000	0.000	0.000
280	G	380	ASN	0	-0.007	-0.007	45.307	-0.129	-0.129	0.000	0.000	0.000	0.000
281	G	381	ALA	0	0.010	0.000	44.116	0.072	0.072	0.000	0.000	0.000	0.000
282	G	382	PHE	0	0.036	0.035	39.590	-0.064	-0.064	0.000	0.000	0.000	0.000
283	G	383	MET	0	-0.024	0.002	35.828	0.201	0.201	0.000	0.000	0.000	0.000
284	G	384	ILE	0	0.002	-0.021	34.255	-0.032	-0.032	0.000	0.000	0.000	0.000
285	G	386	GLY	0	0.059	0.051	32.396	-0.023	-0.023	0.000	0.000	0.000	0.000
286	G	387	ILE	0	-0.054	-0.020	33.776	0.276	0.276	0.000	0.000	0.000	0.000
287	G	388	LEU	0	0.007	-0.008	37.245	0.004	0.004	0.000	0.000	0.000	0.000
288	G	389	TYR	0	0.020	-0.004	37.823	0.220	0.220	0.000	0.000	0.000	0.000
289	G	390	VAL	0	-0.012	-0.007	42.957	-0.010	-0.010	0.000	0.000	0.000	0.000
290	G	391	VAL	0	-0.004	-0.008	46.242	0.069	0.069	0.000	0.000	0.000	0.000
291	G	392	LYS	1	0.857	0.926	48.781	6.085	6.085	0.000	0.000	0.000	0.000
292	G	393	SER	0	-0.009	-0.026	52.608	-0.054	-0.054	0.000	0.000	0.000	0.000
293	G	394	VAL	0	0.009	0.024	55.035	0.014	0.014	0.000	0.000	0.000	0.000
294	G	395	TYR	0	-0.045	-0.052	53.287	-0.086	-0.086	0.000	0.000	0.000	0.000
295	G	396	GLU	-1	-0.928	-0.988	59.479	-5.288	-5.288	0.000	0.000	0.000	0.000
296	G	397	ASP	-1	-0.939	-0.966	62.428	-5.083	-5.083	0.000	0.000	0.000	0.000
297	G	398	ASP	-1	-0.829	-0.888	60.395	-5.325	-5.325	0.000	0.000	0.000	0.000
298	G	399	ASP	-1	-0.963	-0.985	63.956	-4.649	-4.649	0.000	0.000	0.000	0.000
299	G	400	ASN	0	-0.079	-0.039	65.870	0.009	0.009	0.000	0.000	0.000	0.000
300	G	401	GLU	-1	-0.771	-0.861	61.018	-5.293	-5.293	0.000	0.000	0.000	0.000
301	G	402	ALA	0	-0.036	-0.015	62.593	-0.018	-0.018	0.000	0.000	0.000	0.000
302	G	403	THR	0	-0.089	-0.068	57.477	-0.089	-0.089	0.000	0.000	0.000	0.000
303	G	404	GLY	0	0.001	0.007	57.889	-0.028	-0.028	0.000	0.000	0.000	0.000
304	G	405	ASN	0	0.007	-0.017	53.682	-0.009	-0.009	0.000	0.000	0.000	0.000
305	G	406	LYS	1	0.777	0.879	51.316	5.894	5.894	0.000	0.000	0.000	0.000
306	G	407	ILE	0	0.018	0.024	44.964	0.003	0.003	0.000	0.000	0.000	0.000
307	G	408	ASP	-1	-0.808	-0.881	48.629	-6.263	-6.263	0.000	0.000	0.000	0.000
308	G	409	TYR	0	-0.020	-0.032	46.002	0.011	0.011	0.000	0.000	0.000	0.000
309	G	410	ILE	0	0.008	0.011	41.992	-0.081	-0.081	0.000	0.000	0.000	0.000
310	G	411	TYR	0	0.011	-0.005	39.419	0.060	0.060	0.000	0.000	0.000	0.000
311	G	412	ASN	0	0.044	0.033	35.463	-0.292	-0.292	0.000	0.000	0.000	0.000
312	G	413	THR	0	-0.007	-0.027	34.596	0.031	0.031	0.000	0.000	0.000	0.000
313	G	414	ASP	-1	-0.899	-0.944	30.448	-10.278	-10.278	0.000	0.000	0.000	0.000
314	G	415	GLN	0	-0.071	-0.051	33.566	0.127	0.127	0.000	0.000	0.000	0.000
315	G	416	SER	0	-0.052	-0.021	36.620	0.202	0.202	0.000	0.000	0.000	0.000
316	G	417	LYS	1	0.914	0.969	38.887	7.583	7.583	0.000	0.000	0.000	0.000
317	G	418	ASP	-1	-0.819	-0.885	41.338	-7.122	-7.122	0.000	0.000	0.000	0.000
318	G	419	SER	0	-0.075	-0.052	44.143	0.056	0.056	0.000	0.000	0.000	0.000
319	G	420	LEU	0	-0.014	0.006	46.445	-0.021	-0.021	0.000	0.000	0.000	0.000
320	G	421	VAL	0	-0.052	-0.023	45.542	-0.025	-0.025	0.000	0.000	0.000	0.000
321	G	422	ASP	-1	-0.797	-0.897	48.991	-5.878	-5.878	0.000	0.000	0.000	0.000
322	G	423	VAL	0	0.025	0.026	45.723	0.052	0.052	0.000	0.000	0.000	0.000
323	G	424	PRO	0	-0.029	-0.010	49.005	0.040	0.040	0.000	0.000	0.000	0.000
324	G	425	PHE	0	0.075	0.016	45.644	-0.157	-0.157	0.000	0.000	0.000	0.000
325	G	426	PRO	0	-0.031	-0.016	48.736	0.154	0.154	0.000	0.000	0.000	0.000
326	G	427	ASN	0	-0.020	-0.020	51.672	-0.092	-0.092	0.000	0.000	0.000	0.000
327	G	428	SER	0	-0.045	-0.027	53.967	0.115	0.115	0.000	0.000	0.000	0.000
328	G	429	TYR	0	-0.019	-0.009	53.054	0.116	0.116	0.000	0.000	0.000	0.000
329	G	430	GLN	0	0.060	0.039	56.129	-0.134	-0.134	0.000	0.000	0.000	0.000
330	G	431	TYR	0	0.031	0.029	55.150	-0.104	-0.104	0.000	0.000	0.000	0.000
331	G	432	ILE	0	0.009	0.010	50.001	-0.097	-0.097	0.000	0.000	0.000	0.000
332	G	433	ALA	0	0.017	0.025	50.722	0.033	0.033	0.000	0.000	0.000	0.000
333	G	434	ALA	0	0.012	-0.001	45.310	-0.061	-0.061	0.000	0.000	0.000	0.000
334	G	435	VAL	0	-0.034	-0.024	43.466	0.093	0.093	0.000	0.000	0.000	0.000
335	G	436	ASP	-1	-0.847	-0.903	39.574	-7.993	-7.993	0.000	0.000	0.000	0.000
336	G	437	TYR	0	-0.059	-0.059	33.273	0.200	0.200	0.000	0.000	0.000	0.000
337	G	438	ASN	0	-0.019	-0.006	33.395	-0.371	-0.371	0.000	0.000	0.000	0.000
338	G	439	PRO	0	0.059	0.032	30.087	0.053	0.053	0.000	0.000	0.000	0.000
339	G	440	ARG	1	0.807	0.904	25.734	11.243	11.243	0.000	0.000	0.000	0.000
340	G	441	ASP	-1	-0.845	-0.916	30.831	-8.937	-8.937	0.000	0.000	0.000	0.000
341	G	442	ASN	0	-0.034	-0.015	31.649	0.152	0.152	0.000	0.000	0.000	0.000
342	G	443	LEU	0	-0.035	-0.009	35.389	0.284	0.284	0.000	0.000	0.000	0.000
343	G	444	LEU	0	0.004	0.002	38.487	-0.108	-0.108	0.000	0.000	0.000	0.000
344	G	445	TYR	0	-0.110	-0.097	37.298	0.206	0.206	0.000	0.000	0.000	0.000
345	G	446	VAL	0	-0.011	-0.002	42.405	0.016	0.016	0.000	0.000	0.000	0.000
346	G	447	TRP	0	-0.024	0.006	46.029	-0.030	-0.030	0.000	0.000	0.000	0.000
347	G	448	ASN	0	-0.013	-0.033	49.008	0.091	0.091	0.000	0.000	0.000	0.000
348	G	449	ASN	0	0.070	0.035	52.388	0.055	0.055	0.000	0.000	0.000	0.000
349	G	450	TYR	0	-0.005	0.007	54.585	0.066	0.066	0.000	0.000	0.000	0.000
350	G	451	HIS	1	0.762	0.878	52.907	5.752	5.752	0.000	0.000	0.000	0.000
351	G	452	VAL	0	0.003	0.021	47.045	-0.086	-0.086	0.000	0.000	0.000	0.000
352	G	453	VAL	0	-0.016	-0.023	47.998	0.031	0.031	0.000	0.000	0.000	0.000
353	G	454	LYS	1	0.922	0.975	39.463	7.830	7.830	0.000	0.000	0.000	0.000
354	G	455	TYR	0	-0.023	-0.015	43.823	0.170	0.170	0.000	0.000	0.000	0.000
355	G	456	SER	0	0.027	0.018	41.609	-0.166	-0.166	0.000	0.000	0.000	0.000
356	G	457	LEU	0	-0.011	-0.011	38.401	0.214	0.214	0.000	0.000	0.000	0.000
357	G	458	ASP	-1	-0.918	-0.952	40.427	-7.714	-7.714	0.000	0.000	0.000	0.000
358	G	459	PHE	0	0.061	0.014	36.727	-0.001	-0.001	0.000	0.000	0.000	0.000
359	G	460	GLY	0	-0.047	-0.034	39.090	0.087	0.087	0.000	0.000	0.000	0.000
360	G	461	PRO	0	-0.020	-0.015	35.388	-0.105	-0.105	0.000	0.000	0.000	0.000
361	G	462	LEU	0	-0.095	-0.040	36.601	-0.001	-0.001	0.000	0.000	0.000	0.000
362	G	463	ASP	-1	-0.849	-0.935	33.319	-9.204	-9.204	0.000	0.000	0.000	0.000
363	G	464	GLY	-1	-0.967	-0.973	31.753	-9.981	-9.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:97:VAL)