FMO DATABASE

FMODB ID: 2GGRR

Calculation Name: 5KVM-AB-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | glycerol

Ligand 3-letter code: NAG | BMA | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5KVM

Chain ID: AB

ChEMBL ID:

UniProt ID: Q8K209

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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5621135.932035
FMO2-HF: Nuclear repulsion	5476591.177118
FMO2-HF: Total energy	-144544.754917
FMO2-MP2: Total energy	-144968.211217

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:28:PRO)

Summations of interaction energy for fragment #1(A:28:PRO)

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.
-16.839	-4.793	2.193	-6.057	-8.182	-0.055

Interaction energy analysis for fragmet #1(A:28:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.915

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	30	GLU	-1	-0.812	-0.870	2.874	-42.090	-38.689	-0.003	-1.553	-1.844	-0.005
4	A	31	ASP	-1	-0.816	-0.907	2.718	-60.402	-57.625	0.162	-1.650	-1.290	-0.020
5	A	32	PHE	0	0.003	-0.016	5.341	-0.830	-0.746	-0.001	-0.002	-0.081	0.000
113	A	141	SER	0	-0.010	0.010	4.193	-2.915	-2.816	-0.001	-0.012	-0.086	0.000
114	A	142	SER	0	-0.020	-0.039	4.781	0.625	0.692	-0.001	-0.012	-0.054	0.000
115	A	143	TRP	0	-0.029	-0.020	2.822	-24.602	-20.721	0.868	-2.167	-2.583	-0.024
116	A	144	GLN	0	-0.047	-0.019	4.346	-0.568	-0.461	-0.001	-0.006	-0.099	0.000
118	A	146	PRO	0	-0.012	0.008	2.460	-4.151	-3.134	1.171	-0.616	-1.572	-0.005
119	A	147	GLN	0	0.028	0.007	3.310	-3.084	-2.678	0.000	0.010	-0.415	-0.001
193	A	222	LEU	0	-0.031	-0.005	4.194	-0.250	-0.043	-0.001	-0.049	-0.158	0.000
6	A	33	ARG	1	0.812	0.896	5.205	43.486	43.486	0.000	0.000	0.000	0.000
7	A	34	PHE	0	0.031	0.022	7.745	-0.326	-0.326	0.000	0.000	0.000	0.000
8	A	35	CYS	0	-0.078	-0.041	10.402	-1.177	-1.177	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.070	0.037	12.579	0.360	0.360	0.000	0.000	0.000	0.000
10	A	37	GLN	0	-0.036	-0.015	15.954	-0.331	-0.331	0.000	0.000	0.000	0.000
11	A	38	ARG	1	0.883	0.923	19.504	12.218	12.218	0.000	0.000	0.000	0.000
12	A	39	ASN	0	-0.017	-0.010	22.378	0.132	0.132	0.000	0.000	0.000	0.000
13	A	40	GLN	0	-0.037	-0.016	26.006	-0.184	-0.184	0.000	0.000	0.000	0.000
14	A	41	THR	0	0.002	-0.046	28.484	0.054	0.054	0.000	0.000	0.000	0.000
15	A	42	GLN	0	-0.041	-0.039	31.448	0.380	0.380	0.000	0.000	0.000	0.000
16	A	43	GLN	0	0.016	0.020	31.176	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	44	SER	0	-0.049	-0.032	28.290	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	45	THR	0	0.015	0.000	28.744	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	46	LEU	0	0.003	0.020	21.710	-0.392	-0.392	0.000	0.000	0.000	0.000
20	A	47	HIS	0	-0.031	-0.035	24.818	0.629	0.629	0.000	0.000	0.000	0.000
21	A	48	TYR	0	-0.006	-0.025	18.897	-0.917	-0.917	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.764	-0.839	23.318	-11.205	-11.205	0.000	0.000	0.000	0.000
23	A	50	GLN	0	0.001	0.001	22.015	-0.332	-0.332	0.000	0.000	0.000	0.000
24	A	51	SER	0	-0.058	-0.044	20.941	0.423	0.423	0.000	0.000	0.000	0.000
25	A	52	SER	0	0.028	-0.002	22.843	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.879	-0.933	22.750	-12.866	-12.866	0.000	0.000	0.000	0.000
27	A	54	PRO	0	-0.048	-0.025	18.561	-0.380	-0.380	0.000	0.000	0.000	0.000
28	A	55	HIS	0	0.016	0.020	17.461	-1.824	-1.824	0.000	0.000	0.000	0.000
29	A	56	ILE	0	-0.015	-0.006	12.453	0.176	0.176	0.000	0.000	0.000	0.000
30	A	57	PHE	0	-0.053	-0.030	16.605	0.144	0.144	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.003	0.000	16.867	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	59	TRP	0	-0.013	-0.036	20.008	0.179	0.179	0.000	0.000	0.000	0.000
33	A	60	ASN	0	0.019	0.019	22.995	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	61	THR	0	-0.019	-0.036	24.800	0.089	0.089	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.827	-0.877	27.793	-9.602	-9.602	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.768	-0.852	29.782	-10.176	-10.176	0.000	0.000	0.000	0.000
37	A	64	THR	0	-0.038	-0.006	26.951	0.004	0.004	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.023	0.005	19.862	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	66	THR	0	0.018	0.002	24.140	0.058	0.058	0.000	0.000	0.000	0.000
40	A	67	ILE	0	-0.026	-0.021	17.721	-0.606	-0.606	0.000	0.000	0.000	0.000
41	A	68	ARG	1	0.834	0.898	19.910	12.757	12.757	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.041	0.027	16.323	-1.047	-1.047	0.000	0.000	0.000	0.000
43	A	70	PRO	0	-0.003	0.029	16.591	0.751	0.751	0.000	0.000	0.000	0.000
44	A	71	PHE	0	-0.004	-0.012	13.615	0.263	0.263	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.054	0.042	19.281	0.250	0.250	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.026	0.023	21.209	-0.651	-0.651	0.000	0.000	0.000	0.000
47	A	74	ALA	0	-0.022	-0.004	21.565	0.228	0.228	0.000	0.000	0.000	0.000
48	A	75	PRO	0	-0.011	-0.008	23.425	0.211	0.211	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.889	-0.953	24.995	-12.284	-12.284	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.061	-0.015	22.753	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	78	PRO	0	0.003	-0.004	24.269	0.396	0.396	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.885	0.925	26.372	10.726	10.726	0.000	0.000	0.000	0.000
53	A	80	PHE	0	0.015	0.014	28.708	0.044	0.044	0.000	0.000	0.000	0.000
54	A	81	PHE	0	-0.012	0.002	21.996	-0.539	-0.539	0.000	0.000	0.000	0.000
55	A	82	PRO	0	-0.042	-0.034	25.586	0.426	0.426	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.834	-0.909	28.544	-9.134	-9.134	0.000	0.000	0.000	0.000
57	A	84	PRO	0	-0.033	-0.009	29.365	0.067	0.067	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.938	0.971	29.367	8.571	8.571	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.017	0.011	28.484	0.134	0.134	0.000	0.000	0.000	0.000
60	A	87	LEU	0	-0.033	-0.011	23.341	-0.215	-0.215	0.000	0.000	0.000	0.000
61	A	88	TYR	0	0.003	-0.003	21.513	-0.328	-0.328	0.000	0.000	0.000	0.000
62	A	89	HIS	0	0.019	0.008	16.760	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	90	PHE	0	-0.045	-0.018	15.235	0.314	0.314	0.000	0.000	0.000	0.000
64	A	92	LEU	0	0.021	0.023	12.873	0.700	0.700	0.000	0.000	0.000	0.000
65	A	93	TYR	0	-0.026	-0.026	7.966	-1.354	-1.354	0.000	0.000	0.000	0.000
66	A	94	TRP	0	-0.019	-0.029	8.948	1.562	1.562	0.000	0.000	0.000	0.000
67	A	95	SER	0	-0.028	-0.001	7.756	-3.658	-3.658	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.947	0.986	8.856	31.316	31.316	0.000	0.000	0.000	0.000
69	A	97	HIS	0	0.026	-0.011	8.066	1.169	1.169	0.000	0.000	0.000	0.000
70	A	98	THR	0	-0.012	-0.011	10.226	1.744	1.744	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.053	0.030	12.742	1.593	1.593	0.000	0.000	0.000	0.000
72	A	100	ARG	1	0.887	0.961	12.745	19.406	19.406	0.000	0.000	0.000	0.000
73	A	101	LEU	0	0.006	0.012	12.259	-2.284	-2.284	0.000	0.000	0.000	0.000
74	A	102	HIS	1	0.804	0.880	11.498	23.909	23.909	0.000	0.000	0.000	0.000
75	A	103	LEU	0	0.053	0.034	14.048	-1.588	-1.588	0.000	0.000	0.000	0.000
76	A	104	ARG	1	0.948	0.988	14.199	19.314	19.314	0.000	0.000	0.000	0.000
77	A	105	TYR	0	0.029	0.002	16.247	-0.515	-0.515	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.040	0.016	19.079	0.739	0.739	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.888	0.936	19.159	10.989	10.989	0.000	0.000	0.000	0.000
80	A	108	HIS	0	0.034	0.032	20.865	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	109	ASP	-1	-0.864	-0.923	16.120	-19.991	-19.991	0.000	0.000	0.000	0.000
82	A	110	TYR	0	0.020	0.020	18.697	0.723	0.723	0.000	0.000	0.000	0.000
83	A	111	LEU	0	0.011	-0.010	17.337	-1.190	-1.190	0.000	0.000	0.000	0.000
84	A	112	LEU	0	0.011	0.005	17.187	0.633	0.633	0.000	0.000	0.000	0.000
85	A	113	SER	0	0.007	-0.024	17.182	0.430	0.430	0.000	0.000	0.000	0.000
86	A	114	SER	0	-0.023	-0.028	17.130	-1.026	-1.026	0.000	0.000	0.000	0.000
87	A	115	GLN	0	0.036	0.026	18.772	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	116	ALA	0	-0.007	-0.001	14.262	0.272	0.272	0.000	0.000	0.000	0.000
89	A	117	SER	0	0.036	0.030	14.158	-1.475	-1.475	0.000	0.000	0.000	0.000
90	A	118	ARG	1	0.936	0.974	14.809	16.859	16.859	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.009	-0.016	12.818	-1.629	-1.629	0.000	0.000	0.000	0.000
92	A	120	LEU	0	-0.017	-0.008	12.827	1.530	1.530	0.000	0.000	0.000	0.000
93	A	121	CYS	0	0.011	-0.004	10.493	-0.545	-0.545	0.000	0.000	0.000	0.000
94	A	122	PHE	0	0.012	0.018	9.881	1.893	1.893	0.000	0.000	0.000	0.000
95	A	123	GLN	0	-0.002	-0.004	9.433	-4.553	-4.553	0.000	0.000	0.000	0.000
96	A	124	LYS	1	0.817	0.901	11.561	15.889	15.889	0.000	0.000	0.000	0.000
97	A	125	GLN	0	0.028	0.011	14.760	-0.713	-0.713	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.801	-0.878	16.499	-14.214	-14.214	0.000	0.000	0.000	0.000
99	A	127	GLN	0	-0.015	-0.021	20.204	0.100	0.100	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.016	-0.028	21.838	0.440	0.440	0.000	0.000	0.000	0.000
101	A	129	LEU	0	-0.008	0.000	23.729	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	130	LYS	1	0.900	0.965	26.216	12.038	12.038	0.000	0.000	0.000	0.000
103	A	131	GLN	0	0.037	0.020	27.591	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	132	GLY	0	0.038	0.011	28.476	-0.111	-0.111	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.027	0.019	27.700	0.198	0.198	0.000	0.000	0.000	0.000
106	A	134	PRO	0	-0.037	-0.021	24.841	-0.481	-0.481	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.026	0.004	19.065	0.032	0.032	0.000	0.000	0.000	0.000
108	A	136	ILE	0	0.008	-0.009	20.924	0.078	0.078	0.000	0.000	0.000	0.000
109	A	137	ALA	0	-0.008	-0.013	17.795	-0.612	-0.612	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.017	-0.003	15.784	-0.715	-0.715	0.000	0.000	0.000	0.000
111	A	139	SER	0	-0.001	0.003	11.226	-0.254	-0.254	0.000	0.000	0.000	0.000
112	A	140	VAL	0	-0.030	-0.009	9.124	-0.083	-0.083	0.000	0.000	0.000	0.000
117	A	145	ILE	0	-0.009	-0.001	6.022	4.138	4.138	0.000	0.000	0.000	0.000
120	A	148	ASN	0	-0.016	-0.008	6.557	0.683	0.683	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.015	0.012	8.064	3.257	3.257	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.005	-0.007	10.806	0.186	0.186	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.037	-0.026	13.427	0.417	0.417	0.000	0.000	0.000	0.000
124	A	152	PRO	0	0.027	0.010	16.288	0.296	0.296	0.000	0.000	0.000	0.000
125	A	153	GLY	0	0.022	0.027	19.970	-0.304	-0.304	0.000	0.000	0.000	0.000
126	A	154	ALA	0	0.043	0.013	21.567	0.622	0.622	0.000	0.000	0.000	0.000
127	A	155	PRO	0	-0.008	0.012	22.575	-0.414	-0.414	0.000	0.000	0.000	0.000
128	A	156	SER	0	-0.022	0.007	22.075	0.056	0.056	0.000	0.000	0.000	0.000
129	A	157	PHE	0	0.029	0.018	17.216	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	158	ILE	0	0.027	0.013	18.624	0.080	0.080	0.000	0.000	0.000	0.000
131	A	159	PHE	0	0.005	0.004	13.301	-0.574	-0.574	0.000	0.000	0.000	0.000
132	A	160	SER	0	0.060	0.004	15.278	0.165	0.165	0.000	0.000	0.000	0.000
133	A	161	PHE	0	0.017	0.007	14.346	-1.394	-1.394	0.000	0.000	0.000	0.000
134	A	162	HIS	0	-0.027	-0.016	14.931	0.498	0.498	0.000	0.000	0.000	0.000
135	A	163	ASN	0	0.034	-0.005	17.144	-0.964	-0.964	0.000	0.000	0.000	0.000
136	A	164	ALA	0	0.007	0.014	19.911	0.320	0.320	0.000	0.000	0.000	0.000
137	A	165	PRO	0	0.051	0.034	17.166	-0.795	-0.795	0.000	0.000	0.000	0.000
138	A	166	HIS	0	-0.020	-0.023	15.205	0.264	0.264	0.000	0.000	0.000	0.000
139	A	167	LYS	1	0.867	0.947	10.208	26.212	26.212	0.000	0.000	0.000	0.000
140	A	168	VAL	0	0.071	0.035	15.051	0.948	0.948	0.000	0.000	0.000	0.000
141	A	169	SER	0	0.036	0.022	16.566	-0.702	-0.702	0.000	0.000	0.000	0.000
142	A	170	HIS	0	-0.050	-0.041	13.888	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	171	ASN	0	-0.011	-0.010	16.949	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	172	ALA	0	0.003	0.018	11.976	-0.132	-0.132	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.044	-0.024	9.870	-2.361	-2.361	0.000	0.000	0.000	0.000
146	A	174	VAL	0	0.024	0.021	12.062	0.969	0.969	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.773	-0.903	10.627	-28.506	-28.506	0.000	0.000	0.000	0.000
148	A	176	MET	0	0.010	0.009	9.738	0.681	0.681	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.895	-0.952	14.616	-17.750	-17.750	0.000	0.000	0.000	0.000
150	A	179	LEU	0	0.033	0.018	15.668	1.061	1.061	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.857	0.910	16.753	16.099	16.099	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.866	0.940	17.613	17.848	17.848	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.851	-0.901	20.318	-14.210	-14.210	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.041	0.013	20.017	0.783	0.783	0.000	0.000	0.000	0.000
155	A	184	GLN	0	-0.023	0.002	22.719	0.541	0.541	0.000	0.000	0.000	0.000
156	A	185	GLN	0	-0.056	-0.026	24.680	0.555	0.555	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.004	0.006	25.934	0.516	0.516	0.000	0.000	0.000	0.000
158	A	187	SER	0	0.012	-0.016	26.897	0.508	0.508	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.913	0.949	25.898	11.857	11.857	0.000	0.000	0.000	0.000
160	A	189	TYR	0	-0.032	-0.012	30.662	0.449	0.449	0.000	0.000	0.000	0.000
161	A	190	LEU	0	-0.002	-0.019	29.642	0.316	0.316	0.000	0.000	0.000	0.000
162	A	191	GLN	0	-0.073	-0.026	30.143	0.456	0.456	0.000	0.000	0.000	0.000
163	A	192	HIS	0	0.014	0.022	34.555	0.459	0.459	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.043	0.038	36.533	0.088	0.088	0.000	0.000	0.000	0.000
165	A	194	GLN	0	-0.007	-0.013	37.554	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	195	LYS	1	0.872	0.917	38.315	7.792	7.792	0.000	0.000	0.000	0.000
167	A	196	ALA	0	0.013	0.026	36.325	-0.106	-0.106	0.000	0.000	0.000	0.000
168	A	197	ALA	0	-0.004	-0.005	37.753	0.194	0.194	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.938	0.962	36.743	8.667	8.667	0.000	0.000	0.000	0.000
170	A	199	ARG	1	1.026	1.024	38.477	7.324	7.324	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.017	0.001	35.452	0.090	0.090	0.000	0.000	0.000	0.000
172	A	201	THR	0	0.033	0.005	37.458	0.079	0.079	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.064	0.032	36.574	-0.249	-0.249	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.052	0.026	35.643	-0.232	-0.232	0.000	0.000	0.000	0.000
175	A	204	PHE	0	-0.042	-0.016	31.088	-0.303	-0.303	0.000	0.000	0.000	0.000
176	A	205	ILE	0	0.016	-0.001	31.774	-0.388	-0.388	0.000	0.000	0.000	0.000
177	A	206	SER	0	-0.017	-0.025	31.050	-0.473	-0.473	0.000	0.000	0.000	0.000
178	A	207	GLN	0	-0.005	-0.005	28.836	-0.486	-0.486	0.000	0.000	0.000	0.000
179	A	208	GLN	0	-0.018	-0.018	26.821	-0.926	-0.926	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.012	0.007	26.263	-0.575	-0.575	0.000	0.000	0.000	0.000
181	A	210	GLN	0	0.017	0.010	25.963	-0.533	-0.533	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.048	-0.018	23.639	-0.852	-0.852	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.013	0.003	21.287	-0.811	-0.811	0.000	0.000	0.000	0.000
184	A	213	GLU	-1	-0.887	-0.952	21.094	-13.028	-13.028	0.000	0.000	0.000	0.000
185	A	214	SER	0	0.021	0.011	20.595	-1.003	-1.003	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.827	0.913	17.481	13.744	13.744	0.000	0.000	0.000	0.000
187	A	216	LEU	0	0.007	0.006	16.282	-1.455	-1.455	0.000	0.000	0.000	0.000
188	A	217	THR	0	-0.039	-0.026	16.377	-1.020	-1.020	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.011	-0.020	14.206	-1.079	-1.079	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.038	0.000	11.843	-2.021	-2.021	0.000	0.000	0.000	0.000
191	A	220	SER	0	0.030	0.021	7.130	-0.749	-0.749	0.000	0.000	0.000	0.000
192	A	221	PHE	0	0.021	-0.004	7.729	-1.255	-1.255	0.000	0.000	0.000	0.000
194	A	223	GLY	0	0.014	0.004	6.797	1.492	1.492	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.833	-0.918	10.430	-23.627	-23.627	0.000	0.000	0.000	0.000
196	A	225	THR	0	-0.066	-0.041	13.049	1.445	1.445	0.000	0.000	0.000	0.000
197	A	226	LEU	0	-0.072	-0.024	12.374	-1.597	-1.597	0.000	0.000	0.000	0.000
198	A	227	SER	0	0.053	0.020	15.378	0.560	0.560	0.000	0.000	0.000	0.000
199	A	228	PHE	0	-0.083	-0.050	14.719	-0.963	-0.963	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.905	-0.948	19.881	-13.762	-13.762	0.000	0.000	0.000	0.000
201	A	230	GLU	-1	-0.855	-0.925	22.032	-14.356	-14.356	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.788	-0.891	25.570	-9.664	-9.664	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.904	0.955	29.382	9.116	9.116	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.027	-0.005	25.749	0.141	0.141	0.000	0.000	0.000	0.000
205	A	234	ASN	0	0.045	0.035	23.291	-0.836	-0.836	0.000	0.000	0.000	0.000
206	A	235	ALA	0	-0.008	0.008	21.464	0.269	0.269	0.000	0.000	0.000	0.000
207	A	236	THR	0	0.009	0.012	19.399	-0.894	-0.894	0.000	0.000	0.000	0.000
208	A	237	VAL	0	-0.037	-0.011	15.563	0.494	0.494	0.000	0.000	0.000	0.000
209	A	238	TRP	0	0.055	0.013	16.576	-0.883	-0.883	0.000	0.000	0.000	0.000
210	A	239	LYS	1	0.801	0.893	8.190	30.722	30.722	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.001	0.001	15.133	0.409	0.409	0.000	0.000	0.000	0.000
212	A	241	PRO	0	0.001	0.010	17.112	-0.589	-0.589	0.000	0.000	0.000	0.000
213	A	242	PRO	0	0.059	0.014	17.274	0.636	0.636	0.000	0.000	0.000	0.000
214	A	243	THR	0	-0.018	-0.016	20.465	0.363	0.363	0.000	0.000	0.000	0.000
215	A	244	ALA	0	0.009	0.009	21.539	0.548	0.548	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.011	0.018	23.416	0.401	0.401	0.000	0.000	0.000	0.000
217	A	246	LEU	0	-0.059	-0.031	26.278	0.498	0.498	0.000	0.000	0.000	0.000
218	A	247	GLU	-1	-0.957	-0.987	27.288	-10.350	-10.350	0.000	0.000	0.000	0.000
219	A	248	ASP	-1	-0.826	-0.893	27.567	-9.961	-9.961	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.029	-0.019	23.026	-0.215	-0.215	0.000	0.000	0.000	0.000
221	A	250	HIS	0	0.018	0.012	27.149	0.350	0.350	0.000	0.000	0.000	0.000
222	A	251	ILE	0	-0.042	-0.015	24.396	-0.416	-0.416	0.000	0.000	0.000	0.000
223	A	252	HIS	0	0.037	0.003	27.626	0.629	0.629	0.000	0.000	0.000	0.000
224	A	253	SER	0	-0.037	-0.011	27.985	-0.376	-0.376	0.000	0.000	0.000	0.000
225	A	254	GLN	0	0.010	-0.014	29.984	0.454	0.454	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.840	0.922	31.288	8.413	8.413	0.000	0.000	0.000	0.000
227	A	256	GLU	-1	-0.957	-0.974	33.982	-9.019	-9.019	0.000	0.000	0.000	0.000
228	A	257	GLU	-1	-0.960	-0.985	36.074	-7.332	-7.332	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.855	-0.915	38.745	-7.886	-7.886	0.000	0.000	0.000	0.000
230	A	259	GLN	0	0.002	-0.003	40.414	0.063	0.063	0.000	0.000	0.000	0.000
231	A	260	SER	0	-0.021	0.020	38.857	0.035	0.035	0.000	0.000	0.000	0.000
232	A	261	GLU	-1	-0.821	-0.912	40.126	-7.474	-7.474	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.050	-0.030	37.045	0.058	0.058	0.000	0.000	0.000	0.000
234	A	263	GLN	0	-0.003	-0.003	38.114	-0.202	-0.202	0.000	0.000	0.000	0.000
235	A	264	ALA	0	-0.013	-0.014	34.669	-0.241	-0.241	0.000	0.000	0.000	0.000
236	A	265	TYR	0	-0.059	-0.037	28.611	0.128	0.128	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.017	-0.003	31.913	-0.203	-0.203	0.000	0.000	0.000	0.000
238	A	267	LEU	0	-0.037	-0.017	28.180	0.170	0.170	0.000	0.000	0.000	0.000
239	A	268	LEU	0	0.000	0.015	30.732	-0.213	-0.213	0.000	0.000	0.000	0.000
240	A	269	LEU	0	0.021	-0.003	26.237	0.132	0.132	0.000	0.000	0.000	0.000
241	A	270	PRO	0	0.049	0.029	29.130	-0.305	-0.305	0.000	0.000	0.000	0.000
242	A	271	ARG	1	0.923	0.959	28.369	9.086	9.086	0.000	0.000	0.000	0.000
243	A	272	ALA	0	-0.015	-0.016	28.463	-0.286	-0.286	0.000	0.000	0.000	0.000
244	A	273	VAL	0	-0.055	-0.029	27.489	0.018	0.018	0.000	0.000	0.000	0.000
245	A	274	PHE	0	-0.002	-0.014	23.846	-0.478	-0.478	0.000	0.000	0.000	0.000
246	A	275	GLN	0	-0.074	-0.021	24.807	-0.172	-0.172	0.000	0.000	0.000	0.000
247	A	276	GLN	0	0.025	0.016	22.415	0.390	0.390	0.000	0.000	0.000	0.000
248	A	277	THR	0	0.007	0.003	26.447	0.537	0.537	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.991	0.971	29.006	8.675	8.675	0.000	0.000	0.000	0.000
250	A	279	GLY	0	0.007	0.020	31.052	0.112	0.112	0.000	0.000	0.000	0.000
251	A	280	ARG	0	-0.041	0.008	20.083	-0.164	-0.164	0.000	0.000	0.000	0.000
252	A	281	ARG	1	0.982	0.980	23.598	11.963	11.963	0.000	0.000	0.000	0.000
253	A	282	ARG	1	0.795	0.854	14.694	17.541	17.541	0.000	0.000	0.000	0.000
254	A	283	ASP	-1	-0.869	-0.917	19.614	-14.890	-14.890	0.000	0.000	0.000	0.000
255	A	284	ASP	-1	-0.877	-0.919	16.001	-19.223	-19.223	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.079	0.040	14.300	0.644	0.644	0.000	0.000	0.000	0.000
257	A	286	LYS	1	0.865	0.939	16.284	14.905	14.905	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.839	0.908	11.402	21.680	21.680	0.000	0.000	0.000	0.000
259	A	288	LEU	0	0.016	0.027	18.081	0.811	0.811	0.000	0.000	0.000	0.000
260	A	289	LEU	0	-0.031	-0.018	18.953	-0.834	-0.834	0.000	0.000	0.000	0.000
261	A	290	VAL	0	0.026	0.013	21.785	0.656	0.656	0.000	0.000	0.000	0.000
262	A	291	VAL	0	-0.038	-0.024	23.538	-0.562	-0.562	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.750	-0.851	25.717	-10.142	-10.142	0.000	0.000	0.000	0.000
264	A	293	PHE	0	0.007	0.003	28.390	-0.222	-0.222	0.000	0.000	0.000	0.000
265	A	294	SER	0	0.002	-0.005	30.709	0.258	0.258	0.000	0.000	0.000	0.000
266	A	295	SER	0	0.043	0.007	33.291	0.102	0.102	0.000	0.000	0.000	0.000
267	A	296	GLN	0	0.017	0.001	34.463	-0.195	-0.195	0.000	0.000	0.000	0.000
268	A	297	ALA	0	-0.036	-0.017	35.168	0.104	0.104	0.000	0.000	0.000	0.000
269	A	298	LEU	0	-0.069	-0.041	30.562	0.068	0.068	0.000	0.000	0.000	0.000
270	A	299	PHE	0	-0.023	-0.008	31.304	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	300	GLN	0	0.047	0.042	37.199	0.239	0.239	0.000	0.000	0.000	0.000
272	A	301	ASP	-1	-0.795	-0.864	40.645	-7.304	-7.304	0.000	0.000	0.000	0.000
273	A	302	LYS	1	0.839	0.901	42.895	7.295	7.295	0.000	0.000	0.000	0.000
274	A	303	ASN	0	0.002	-0.016	46.451	0.076	0.076	0.000	0.000	0.000	0.000
275	A	304	SER	0	-0.108	-0.037	44.233	0.045	0.045	0.000	0.000	0.000	0.000
276	A	305	SER	0	0.006	-0.019	44.414	0.104	0.104	0.000	0.000	0.000	0.000
277	A	306	GLN	0	0.008	0.014	43.379	-0.183	-0.183	0.000	0.000	0.000	0.000
278	A	307	VAL	0	-0.014	-0.008	38.304	0.064	0.064	0.000	0.000	0.000	0.000
279	A	308	LEU	0	0.037	0.020	40.780	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	309	GLY	0	-0.002	-0.009	39.587	-0.242	-0.242	0.000	0.000	0.000	0.000
281	A	310	GLU	-1	-0.928	-0.963	37.462	-8.620	-8.620	0.000	0.000	0.000	0.000
282	A	311	LYS	1	0.782	0.876	31.404	9.748	9.748	0.000	0.000	0.000	0.000
283	A	312	VAL	0	-0.039	-0.014	33.007	0.169	0.169	0.000	0.000	0.000	0.000
284	A	313	LEU	0	0.017	0.015	29.200	-0.370	-0.370	0.000	0.000	0.000	0.000
285	A	314	GLY	0	-0.002	-0.020	28.172	0.216	0.216	0.000	0.000	0.000	0.000
286	A	315	ILE	0	0.013	0.009	26.601	-0.384	-0.384	0.000	0.000	0.000	0.000
287	A	316	VAL	0	-0.019	-0.011	23.566	0.440	0.440	0.000	0.000	0.000	0.000
288	A	317	VAL	0	0.069	0.046	22.718	-0.576	-0.576	0.000	0.000	0.000	0.000
289	A	318	GLN	0	0.017	-0.006	16.492	0.032	0.032	0.000	0.000	0.000	0.000
290	A	319	ASN	0	-0.062	-0.038	21.173	-0.443	-0.443	0.000	0.000	0.000	0.000
291	A	320	THR	0	-0.004	0.005	24.046	0.355	0.355	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.907	0.960	26.483	9.658	9.658	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.016	0.016	29.433	0.146	0.146	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.011	-0.027	32.198	0.173	0.173	0.000	0.000	0.000	0.000
295	A	324	ASN	0	-0.048	-0.020	36.007	0.058	0.058	0.000	0.000	0.000	0.000
296	A	325	LEU	0	-0.011	0.006	32.916	0.041	0.041	0.000	0.000	0.000	0.000
297	A	326	SER	0	-0.035	-0.019	37.116	0.132	0.132	0.000	0.000	0.000	0.000
298	A	327	ASP	-1	-0.854	-0.917	35.925	-8.199	-8.199	0.000	0.000	0.000	0.000
299	A	328	PRO	0	-0.041	-0.026	35.856	-0.245	-0.245	0.000	0.000	0.000	0.000
300	A	329	VAL	0	0.006	-0.004	31.779	-0.154	-0.154	0.000	0.000	0.000	0.000
301	A	330	VAL	0	-0.035	-0.015	33.929	0.271	0.271	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.020	-0.008	33.159	-0.344	-0.344	0.000	0.000	0.000	0.000
303	A	332	THR	0	0.003	-0.001	35.295	0.279	0.279	0.000	0.000	0.000	0.000
304	A	333	PHE	0	0.019	-0.001	34.192	-0.284	-0.284	0.000	0.000	0.000	0.000
305	A	334	GLN	0	0.049	0.018	36.486	0.262	0.262	0.000	0.000	0.000	0.000
306	A	335	HIS	0	-0.018	-0.015	39.762	-0.196	-0.196	0.000	0.000	0.000	0.000
307	A	336	GLN	0	0.057	0.045	42.492	0.073	0.073	0.000	0.000	0.000	0.000
308	A	337	PRO	0	0.011	0.009	45.830	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.051	-0.042	46.000	0.144	0.144	0.000	0.000	0.000	0.000
310	A	339	PRO	0	0.033	0.013	50.448	0.067	0.067	0.000	0.000	0.000	0.000
311	A	340	LYS	1	0.895	0.946	52.280	5.764	5.764	0.000	0.000	0.000	0.000
312	A	341	ASN	0	-0.043	-0.022	53.570	0.127	0.127	0.000	0.000	0.000	0.000
313	A	342	VAL	0	-0.010	0.006	49.614	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	343	THR	0	0.023	0.023	49.462	0.021	0.021	0.000	0.000	0.000	0.000
315	A	344	LEU	0	0.002	0.005	44.365	-0.118	-0.118	0.000	0.000	0.000	0.000
316	A	345	GLN	0	0.018	0.008	44.550	0.100	0.100	0.000	0.000	0.000	0.000
317	A	346	CYS	0	-0.063	-0.017	37.901	0.075	0.075	0.000	0.000	0.000	0.000
318	A	347	VAL	0	-0.038	-0.016	39.527	0.133	0.133	0.000	0.000	0.000	0.000
319	A	348	PHE	0	-0.005	-0.012	35.750	-0.293	-0.293	0.000	0.000	0.000	0.000
320	A	349	TRP	0	-0.006	-0.001	35.004	0.291	0.291	0.000	0.000	0.000	0.000
321	A	350	VAL	0	-0.043	-0.022	36.149	-0.198	-0.198	0.000	0.000	0.000	0.000
322	A	351	GLU	-1	-0.856	-0.911	34.566	-9.148	-9.148	0.000	0.000	0.000	0.000
323	A	352	ASP	-1	-0.858	-0.927	38.459	-7.606	-7.606	0.000	0.000	0.000	0.000
324	A	353	PRO	0	-0.011	0.008	36.498	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	354	ALA	0	0.018	-0.004	38.465	0.138	0.138	0.000	0.000	0.000	0.000
326	A	355	SER	0	0.006	0.006	40.792	0.157	0.157	0.000	0.000	0.000	0.000
327	A	356	SER	0	-0.128	-0.063	39.828	0.131	0.131	0.000	0.000	0.000	0.000
328	A	357	SER	0	0.014	0.003	40.915	0.059	0.059	0.000	0.000	0.000	0.000
329	A	358	THR	0	-0.072	-0.054	40.384	-0.251	-0.251	0.000	0.000	0.000	0.000
330	A	359	GLY	0	0.057	0.032	39.698	0.158	0.158	0.000	0.000	0.000	0.000
331	A	360	SER	0	-0.007	-0.016	40.539	0.295	0.295	0.000	0.000	0.000	0.000
332	A	361	TRP	0	0.069	0.038	36.781	-0.287	-0.287	0.000	0.000	0.000	0.000
333	A	362	SER	0	-0.008	-0.002	40.817	0.256	0.256	0.000	0.000	0.000	0.000
334	A	363	SER	0	0.085	0.033	41.024	-0.204	-0.204	0.000	0.000	0.000	0.000
335	A	364	ALA	0	-0.021	0.001	42.324	0.040	0.040	0.000	0.000	0.000	0.000
336	A	365	GLY	0	0.022	0.003	41.128	-0.202	-0.202	0.000	0.000	0.000	0.000
337	A	366	CYS	0	-0.112	-0.042	36.056	-0.088	-0.088	0.000	0.000	0.000	0.000
338	A	367	GLU	-1	-0.882	-0.929	41.219	-6.871	-6.871	0.000	0.000	0.000	0.000
339	A	368	THR	0	-0.003	-0.014	42.265	-0.238	-0.238	0.000	0.000	0.000	0.000
340	A	369	VAL	0	0.006	0.003	43.692	0.179	0.179	0.000	0.000	0.000	0.000
341	A	370	SER	0	0.000	-0.012	44.664	-0.115	-0.115	0.000	0.000	0.000	0.000
342	A	371	ARG	1	0.928	0.959	46.092	7.051	7.051	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.871	-0.951	46.927	-6.428	-6.428	0.000	0.000	0.000	0.000
344	A	373	THR	0	0.008	-0.003	45.144	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	374	GLN	0	-0.010	-0.005	41.093	-0.154	-0.154	0.000	0.000	0.000	0.000
346	A	375	THR	0	-0.022	0.014	42.046	0.237	0.237	0.000	0.000	0.000	0.000
347	A	376	SER	0	-0.015	-0.007	39.911	-0.279	-0.279	0.000	0.000	0.000	0.000
348	A	378	LEU	0	0.053	0.026	38.180	-0.246	-0.246	0.000	0.000	0.000	0.000
349	A	380	ASN	0	0.057	0.027	36.442	-0.311	-0.311	0.000	0.000	0.000	0.000
350	A	381	HIS	1	0.822	0.897	34.689	8.409	8.409	0.000	0.000	0.000	0.000
351	A	382	LEU	-1	-0.771	-0.846	28.085	-10.179	-10.179	0.000	0.000	0.000	0.000
352	B	383	THR	1	0.725	0.837	28.968	10.655	10.655	0.000	0.000	0.000	0.000
353	B	384	TYR	0	0.080	0.045	27.251	-0.321	-0.321	0.000	0.000	0.000	0.000
354	B	385	PHE	0	0.015	-0.005	31.284	0.324	0.324	0.000	0.000	0.000	0.000
355	B	386	ALA	0	0.032	0.020	34.571	-0.193	-0.193	0.000	0.000	0.000	0.000
356	B	387	VAL	0	0.020	0.005	37.330	0.122	0.122	0.000	0.000	0.000	0.000
357	B	388	LEU	0	-0.037	-0.007	40.665	0.003	0.003	0.000	0.000	0.000	0.000
358	B	389	MET	0	0.016	0.007	43.402	0.093	0.093	0.000	0.000	0.000	0.000
359	B	390	VAL	0	-0.063	-0.032	46.580	0.013	0.013	0.000	0.000	0.000	0.000
360	B	391	SER	-1	-0.888	-0.935	49.690	-5.924	-5.924	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:PRO)