FMO DATABASE

FMODB ID: JY3M9

Calculation Name: 2XL2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XL2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BX09

Base Structure: X-ray

Registration Date: 2025-10-04

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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4583048.638412
FMO2-HF: Nuclear repulsion	4465627.919207
FMO2-HF: Total energy	-117420.719206
FMO2-MP2: Total energy	-117763.993918

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:31:VAL)

Summations of interaction energy for fragment #1(A:31: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.
15.503	18.747	-0.004	-1.442	-1.8	-0.003

Interaction energy analysis for fragmet #1(A:31:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.922

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	33	PRO	0	0.019	0.030	3.569	-9.782	-7.333	-0.013	-1.237	-1.199	-0.002
243	A	273	TRP	0	-0.001	-0.016	3.276	-4.112	-3.566	0.008	-0.138	-0.417	-0.001
304	A	334	CYS	-1	-0.908	-0.923	4.071	-41.841	-41.592	0.001	-0.067	-0.184	0.000
4	A	34	ASN	0	-0.004	-0.025	6.219	0.073	0.073	0.000	0.000	0.000	0.000
5	A	35	TYR	0	0.004	0.001	8.886	3.582	3.582	0.000	0.000	0.000	0.000
6	A	36	ALA	0	0.031	0.016	12.120	0.944	0.944	0.000	0.000	0.000	0.000
7	A	37	LEU	0	-0.023	-0.011	15.066	0.261	0.261	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.860	0.938	16.241	18.109	18.109	0.000	0.000	0.000	0.000
9	A	39	PHE	0	0.063	0.034	20.700	0.575	0.575	0.000	0.000	0.000	0.000
10	A	40	THR	0	0.003	0.002	23.375	-0.462	-0.462	0.000	0.000	0.000	0.000
11	A	41	LEU	0	-0.013	0.020	25.324	0.336	0.336	0.000	0.000	0.000	0.000
12	A	42	ALA	0	0.041	0.017	28.579	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	43	GLY	0	0.064	0.015	31.886	0.111	0.111	0.000	0.000	0.000	0.000
14	A	44	HIS	1	0.765	0.878	31.777	9.800	9.800	0.000	0.000	0.000	0.000
15	A	45	THR	0	0.012	0.004	35.310	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	46	LYS	1	0.829	0.910	36.973	8.327	8.327	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.062	0.032	33.434	-0.220	-0.220	0.000	0.000	0.000	0.000
18	A	48	VAL	0	-0.029	0.014	28.969	0.259	0.259	0.000	0.000	0.000	0.000
19	A	49	SER	0	-0.040	-0.028	31.149	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	50	SER	0	0.029	-0.002	27.785	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	51	VAL	0	0.021	-0.006	23.649	0.307	0.307	0.000	0.000	0.000	0.000
22	A	52	LYS	1	0.802	0.882	24.410	11.023	11.023	0.000	0.000	0.000	0.000
23	A	53	PHE	0	0.034	0.022	19.422	0.412	0.412	0.000	0.000	0.000	0.000
24	A	54	SER	0	-0.040	-0.023	24.016	0.051	0.051	0.000	0.000	0.000	0.000
25	A	55	PRO	0	-0.006	-0.018	24.511	-0.477	-0.477	0.000	0.000	0.000	0.000
26	A	56	ASN	0	0.029	0.022	24.388	-0.574	-0.574	0.000	0.000	0.000	0.000
27	A	57	GLY	0	0.024	0.019	22.899	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	58	GLU	-1	-0.882	-0.934	23.523	-12.098	-12.098	0.000	0.000	0.000	0.000
29	A	59	TRP	0	-0.009	-0.009	26.260	0.041	0.041	0.000	0.000	0.000	0.000
30	A	60	LEU	0	-0.014	-0.001	23.243	-0.471	-0.471	0.000	0.000	0.000	0.000
31	A	61	ALA	0	-0.001	0.001	26.435	0.504	0.504	0.000	0.000	0.000	0.000
32	A	62	SER	0	0.015	0.003	27.926	-0.333	-0.333	0.000	0.000	0.000	0.000
33	A	63	SER	0	-0.005	-0.004	30.123	0.288	0.288	0.000	0.000	0.000	0.000
34	A	64	SER	0	0.018	-0.016	32.159	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	65	ALA	0	0.077	0.033	34.726	0.265	0.265	0.000	0.000	0.000	0.000
36	A	66	ASP	-1	-0.806	-0.889	37.308	-8.486	-8.486	0.000	0.000	0.000	0.000
37	A	67	LYS	1	0.849	0.923	38.818	7.394	7.394	0.000	0.000	0.000	0.000
38	A	68	LEU	0	-0.076	-0.021	37.432	0.124	0.124	0.000	0.000	0.000	0.000
39	A	69	ILE	0	0.001	0.000	33.669	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	70	LYS	1	0.813	0.910	32.959	8.993	8.993	0.000	0.000	0.000	0.000
41	A	71	ILE	0	0.016	0.015	30.988	-0.306	-0.306	0.000	0.000	0.000	0.000
42	A	72	TRP	0	-0.007	-0.019	27.724	0.356	0.356	0.000	0.000	0.000	0.000
43	A	73	GLY	0	0.065	0.043	27.564	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	74	ALA	0	-0.059	-0.025	22.537	-0.296	-0.296	0.000	0.000	0.000	0.000
45	A	75	TYR	0	0.008	0.000	20.364	-1.030	-1.030	0.000	0.000	0.000	0.000
46	A	76	ASP	-1	-0.814	-0.924	22.525	-11.979	-11.979	0.000	0.000	0.000	0.000
47	A	77	GLY	0	0.009	0.000	25.281	0.149	0.149	0.000	0.000	0.000	0.000
48	A	78	LYS	1	0.916	0.976	26.354	10.050	10.050	0.000	0.000	0.000	0.000
49	A	79	PHE	0	-0.028	-0.021	29.945	0.014	0.014	0.000	0.000	0.000	0.000
50	A	80	GLU	-1	-0.921	-0.952	32.386	-9.150	-9.150	0.000	0.000	0.000	0.000
51	A	81	LYS	1	0.860	0.918	34.186	8.654	8.654	0.000	0.000	0.000	0.000
52	A	82	THR	0	0.017	0.004	35.451	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	83	ILE	0	-0.007	0.014	36.557	0.186	0.186	0.000	0.000	0.000	0.000
54	A	84	SER	0	-0.006	-0.003	39.008	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	85	GLY	0	0.084	0.025	41.728	0.097	0.097	0.000	0.000	0.000	0.000
56	A	86	HIS	1	0.752	0.871	39.488	8.015	8.015	0.000	0.000	0.000	0.000
57	A	87	LYS	1	0.951	0.968	43.453	6.391	6.391	0.000	0.000	0.000	0.000
58	A	88	LEU	0	0.013	0.000	43.626	0.102	0.102	0.000	0.000	0.000	0.000
59	A	89	GLY	0	0.060	0.034	39.662	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	90	ILE	0	-0.074	-0.027	35.295	0.091	0.091	0.000	0.000	0.000	0.000
61	A	91	SER	0	0.028	0.051	34.646	-0.234	-0.234	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-0.740	-0.849	30.220	-10.924	-10.924	0.000	0.000	0.000	0.000
63	A	93	VAL	0	-0.032	-0.029	30.222	0.464	0.464	0.000	0.000	0.000	0.000
64	A	94	ALA	0	-0.003	0.017	29.705	-0.461	-0.461	0.000	0.000	0.000	0.000
65	A	95	TRP	0	0.034	0.006	27.552	0.532	0.532	0.000	0.000	0.000	0.000
66	A	96	SER	0	-0.041	-0.034	30.662	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	97	SER	0	-0.007	-0.048	29.437	-0.280	-0.280	0.000	0.000	0.000	0.000
68	A	98	ASP	-1	-0.800	-0.864	29.621	-9.437	-9.437	0.000	0.000	0.000	0.000
69	A	99	SER	0	-0.053	-0.021	28.885	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	100	ASN	0	-0.010	-0.003	31.106	0.011	0.011	0.000	0.000	0.000	0.000
71	A	101	LEU	0	-0.035	-0.018	34.676	0.277	0.277	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.008	0.004	31.580	-0.316	-0.316	0.000	0.000	0.000	0.000
73	A	103	VAL	0	-0.020	-0.013	33.944	0.391	0.391	0.000	0.000	0.000	0.000
74	A	104	SER	0	0.045	0.011	34.387	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	105	ALA	0	0.016	0.015	35.686	0.351	0.351	0.000	0.000	0.000	0.000
76	A	106	SER	0	0.031	-0.025	37.057	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	107	ASP	-1	-0.747	-0.879	39.580	-8.018	-8.018	0.000	0.000	0.000	0.000
78	A	108	ASP	-1	-0.860	-0.871	41.972	-7.225	-7.225	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.894	0.949	43.785	6.857	6.857	0.000	0.000	0.000	0.000
80	A	110	THR	0	-0.097	-0.064	43.756	0.050	0.050	0.000	0.000	0.000	0.000
81	A	111	LEU	0	0.041	0.025	37.543	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	112	LYS	1	0.790	0.891	39.850	7.426	7.426	0.000	0.000	0.000	0.000
83	A	113	ILE	0	0.048	0.027	38.719	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	114	TRP	0	-0.017	-0.029	37.744	0.354	0.354	0.000	0.000	0.000	0.000
85	A	115	ASP	-1	-0.753	-0.839	38.292	-8.100	-8.100	0.000	0.000	0.000	0.000
86	A	116	VAL	0	0.008	0.011	33.711	0.128	0.128	0.000	0.000	0.000	0.000
87	A	117	SER	0	0.015	0.023	37.058	0.085	0.085	0.000	0.000	0.000	0.000
88	A	118	SER	0	-0.047	-0.073	38.678	0.119	0.119	0.000	0.000	0.000	0.000
89	A	119	GLY	0	0.005	-0.001	39.977	0.072	0.072	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.937	0.983	40.958	7.029	7.029	0.000	0.000	0.000	0.000
91	A	121	CYS	0	-0.061	-0.028	42.399	-0.117	-0.117	0.000	0.000	0.000	0.000
92	A	122	LEU	0	-0.004	0.001	41.313	0.188	0.188	0.000	0.000	0.000	0.000
93	A	123	LYS	1	0.909	0.954	43.527	7.021	7.021	0.000	0.000	0.000	0.000
94	A	124	THR	0	0.015	0.017	43.622	-0.143	-0.143	0.000	0.000	0.000	0.000
95	A	125	LEU	0	-0.021	0.017	40.771	0.232	0.232	0.000	0.000	0.000	0.000
96	A	126	LYS	1	0.927	0.941	44.731	6.537	6.537	0.000	0.000	0.000	0.000
97	A	127	GLY	0	0.052	0.013	47.060	0.056	0.056	0.000	0.000	0.000	0.000
98	A	128	HIS	0	-0.029	0.017	41.049	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	129	SER	0	0.003	-0.002	45.423	0.101	0.101	0.000	0.000	0.000	0.000
100	A	130	ASN	0	0.003	-0.009	44.421	0.147	0.147	0.000	0.000	0.000	0.000
101	A	131	TYR	0	0.033	0.023	40.762	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	132	VAL	0	-0.074	-0.023	38.089	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	133	PHE	0	-0.003	0.001	32.450	0.023	0.023	0.000	0.000	0.000	0.000
104	A	134	CYS	0	-0.012	0.036	31.967	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	135	CYS	0	-0.078	-0.047	32.411	0.315	0.315	0.000	0.000	0.000	0.000
106	A	136	ASN	0	-0.022	-0.021	28.515	-0.566	-0.566	0.000	0.000	0.000	0.000
107	A	137	PHE	0	0.040	0.023	31.823	0.451	0.451	0.000	0.000	0.000	0.000
108	A	138	ASN	0	0.014	0.006	31.497	-0.312	-0.312	0.000	0.000	0.000	0.000
109	A	139	PRO	0	0.060	0.020	29.094	0.119	0.119	0.000	0.000	0.000	0.000
110	A	140	GLN	0	0.000	0.022	31.102	0.158	0.158	0.000	0.000	0.000	0.000
111	A	141	SER	0	0.022	0.021	33.067	0.146	0.146	0.000	0.000	0.000	0.000
112	A	142	ASN	0	-0.039	-0.030	35.401	0.048	0.048	0.000	0.000	0.000	0.000
113	A	143	LEU	0	-0.002	0.007	37.079	0.228	0.228	0.000	0.000	0.000	0.000
114	A	144	ILE	0	-0.017	-0.003	36.031	-0.237	-0.237	0.000	0.000	0.000	0.000
115	A	145	VAL	0	-0.004	0.008	33.241	0.260	0.260	0.000	0.000	0.000	0.000
116	A	146	SER	0	-0.010	-0.033	35.383	-0.150	-0.150	0.000	0.000	0.000	0.000
117	A	147	GLY	0	0.068	0.026	36.174	0.117	0.117	0.000	0.000	0.000	0.000
118	A	148	SER	0	-0.029	-0.017	37.056	0.018	0.018	0.000	0.000	0.000	0.000
119	A	149	PHE	0	0.092	0.025	39.489	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	150	ASP	-1	-0.754	-0.836	41.099	-7.282	-7.282	0.000	0.000	0.000	0.000
121	A	151	GLU	-1	-0.858	-0.912	40.737	-7.209	-7.209	0.000	0.000	0.000	0.000
122	A	152	SER	0	-0.091	-0.068	40.956	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	153	VAL	0	0.014	-0.004	36.600	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	154	ARG	1	0.801	0.902	39.406	7.398	7.398	0.000	0.000	0.000	0.000
125	A	155	ILE	0	0.033	0.022	38.611	-0.251	-0.251	0.000	0.000	0.000	0.000
126	A	156	TRP	0	-0.041	-0.041	39.723	0.423	0.423	0.000	0.000	0.000	0.000
127	A	157	ASP	-1	-0.745	-0.843	40.695	-7.410	-7.410	0.000	0.000	0.000	0.000
128	A	158	VAL	0	-0.034	-0.022	38.284	0.120	0.120	0.000	0.000	0.000	0.000
129	A	159	LYS	1	0.924	0.975	39.811	7.981	7.981	0.000	0.000	0.000	0.000
130	A	160	THR	0	-0.021	-0.054	44.755	0.149	0.149	0.000	0.000	0.000	0.000
131	A	161	GLY	0	-0.005	0.001	44.522	0.129	0.129	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.843	0.911	45.608	6.653	6.653	0.000	0.000	0.000	0.000
133	A	163	CYS	0	0.011	0.015	44.609	-0.186	-0.186	0.000	0.000	0.000	0.000
134	A	164	LEU	0	-0.027	-0.010	42.868	0.154	0.154	0.000	0.000	0.000	0.000
135	A	165	LYS	1	0.872	0.935	42.474	7.563	7.563	0.000	0.000	0.000	0.000
136	A	166	THR	0	0.024	-0.003	43.350	-0.140	-0.140	0.000	0.000	0.000	0.000
137	A	167	LEU	0	-0.022	0.004	39.129	0.135	0.135	0.000	0.000	0.000	0.000
138	A	168	PRO	0	0.033	0.010	42.449	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	169	ALA	0	-0.017	-0.022	38.235	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	170	HIS	1	0.777	0.866	34.757	8.680	8.680	0.000	0.000	0.000	0.000
141	A	171	SER	0	-0.009	0.012	39.812	0.146	0.146	0.000	0.000	0.000	0.000
142	A	172	ASP	-1	-0.774	-0.891	38.530	-7.954	-7.954	0.000	0.000	0.000	0.000
143	A	173	PRO	0	-0.082	-0.037	37.695	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	174	VAL	0	-0.046	-0.016	34.743	-0.213	-0.213	0.000	0.000	0.000	0.000
145	A	175	SER	0	-0.015	-0.011	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	176	ALA	0	0.023	-0.021	28.937	-0.216	-0.216	0.000	0.000	0.000	0.000
147	A	177	VAL	0	0.025	0.009	30.995	0.208	0.208	0.000	0.000	0.000	0.000
148	A	178	HIS	0	-0.006	0.013	24.978	-0.291	-0.291	0.000	0.000	0.000	0.000
149	A	179	PHE	0	0.025	0.016	29.601	0.230	0.230	0.000	0.000	0.000	0.000
150	A	180	ASN	0	-0.016	-0.017	27.430	-0.311	-0.311	0.000	0.000	0.000	0.000
151	A	181	ARG	1	0.904	0.940	24.347	11.913	11.913	0.000	0.000	0.000	0.000
152	A	182	ASP	-1	-0.807	-0.878	27.059	-10.421	-10.421	0.000	0.000	0.000	0.000
153	A	183	GLY	0	-0.012	0.001	30.693	0.339	0.339	0.000	0.000	0.000	0.000
154	A	184	SER	0	-0.046	-0.026	32.636	0.290	0.290	0.000	0.000	0.000	0.000
155	A	185	LEU	0	-0.011	-0.002	30.550	0.206	0.206	0.000	0.000	0.000	0.000
156	A	186	ILE	0	0.001	0.004	32.010	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	187	VAL	0	-0.015	-0.002	27.526	0.105	0.105	0.000	0.000	0.000	0.000
158	A	188	SER	0	-0.006	-0.006	30.999	0.176	0.176	0.000	0.000	0.000	0.000
159	A	189	SER	0	0.026	-0.002	29.692	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	190	SER	0	-0.032	-0.032	31.829	0.252	0.252	0.000	0.000	0.000	0.000
161	A	191	TYR	0	0.002	-0.051	32.610	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	192	ASP	-1	-0.682	-0.821	35.324	-8.688	-8.688	0.000	0.000	0.000	0.000
163	A	193	GLY	0	0.021	0.025	33.070	0.082	0.082	0.000	0.000	0.000	0.000
164	A	194	LEU	0	-0.090	-0.032	32.653	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	195	CYS	0	-0.017	-0.007	28.863	-0.269	-0.269	0.000	0.000	0.000	0.000
166	A	196	ARG	1	0.852	0.904	31.429	8.456	8.456	0.000	0.000	0.000	0.000
167	A	197	ILE	0	-0.023	-0.011	29.305	-0.226	-0.226	0.000	0.000	0.000	0.000
168	A	198	TRP	0	-0.009	-0.004	33.414	0.386	0.386	0.000	0.000	0.000	0.000
169	A	199	ASP	-1	-0.786	-0.860	35.393	-8.396	-8.396	0.000	0.000	0.000	0.000
170	A	200	THR	0	-0.029	-0.032	35.543	0.218	0.218	0.000	0.000	0.000	0.000
171	A	201	ALA	0	-0.013	0.000	38.364	0.208	0.208	0.000	0.000	0.000	0.000
172	A	202	SER	0	-0.025	-0.051	41.421	0.211	0.211	0.000	0.000	0.000	0.000
173	A	203	GLY	0	-0.004	-0.015	41.024	0.179	0.179	0.000	0.000	0.000	0.000
174	A	204	GLN	0	-0.004	0.008	40.934	0.119	0.119	0.000	0.000	0.000	0.000
175	A	205	CYS	0	-0.017	-0.004	38.075	-0.306	-0.306	0.000	0.000	0.000	0.000
176	A	206	LEU	0	-0.021	-0.011	35.043	0.109	0.109	0.000	0.000	0.000	0.000
177	A	207	LYS	1	0.872	0.940	31.551	9.728	9.728	0.000	0.000	0.000	0.000
178	A	208	THR	0	0.043	0.029	34.734	0.016	0.016	0.000	0.000	0.000	0.000
179	A	209	LEU	0	-0.081	-0.033	28.096	0.011	0.011	0.000	0.000	0.000	0.000
180	A	210	ILE	0	0.024	0.009	31.990	0.121	0.121	0.000	0.000	0.000	0.000
181	A	211	ASP	-1	-0.882	-0.936	27.620	-11.539	-11.539	0.000	0.000	0.000	0.000
182	A	212	ASP	-1	-0.917	-0.953	29.809	-9.871	-9.871	0.000	0.000	0.000	0.000
183	A	213	ASP	-1	-0.886	-0.952	30.062	-9.920	-9.920	0.000	0.000	0.000	0.000
184	A	214	ASN	0	-0.132	-0.054	31.894	0.211	0.211	0.000	0.000	0.000	0.000
185	A	215	PRO	0	0.058	0.037	28.782	0.223	0.223	0.000	0.000	0.000	0.000
186	A	216	PRO	0	0.013	0.003	31.098	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	217	VAL	0	-0.016	-0.001	28.074	-0.400	-0.400	0.000	0.000	0.000	0.000
188	A	218	SER	0	0.052	0.036	27.721	0.200	0.200	0.000	0.000	0.000	0.000
189	A	219	PHE	0	-0.002	-0.013	22.178	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	220	VAL	0	0.036	0.007	25.404	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	221	LYS	1	0.891	0.969	20.917	14.580	14.580	0.000	0.000	0.000	0.000
192	A	222	PHE	0	0.030	0.009	23.662	-0.378	-0.378	0.000	0.000	0.000	0.000
193	A	223	SER	0	-0.020	-0.018	19.461	-0.270	-0.270	0.000	0.000	0.000	0.000
194	A	224	PRO	0	0.029	0.007	17.661	0.689	0.689	0.000	0.000	0.000	0.000
195	A	225	ASN	0	0.013	0.008	19.711	0.847	0.847	0.000	0.000	0.000	0.000
196	A	226	GLY	0	-0.031	-0.023	22.187	0.533	0.533	0.000	0.000	0.000	0.000
197	A	227	LYS	1	0.910	0.968	22.408	13.449	13.449	0.000	0.000	0.000	0.000
198	A	228	TYR	0	0.006	-0.004	19.023	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	229	ILE	0	0.001	0.005	22.619	0.117	0.117	0.000	0.000	0.000	0.000
200	A	230	LEU	0	-0.013	0.001	18.222	-0.313	-0.313	0.000	0.000	0.000	0.000
201	A	231	ALA	0	0.036	0.003	21.627	0.405	0.405	0.000	0.000	0.000	0.000
202	A	232	ALA	0	-0.006	0.004	22.933	-0.631	-0.631	0.000	0.000	0.000	0.000
203	A	233	THR	0	-0.017	-0.040	24.475	0.385	0.385	0.000	0.000	0.000	0.000
204	A	234	LEU	0	-0.034	0.001	25.863	-0.337	-0.337	0.000	0.000	0.000	0.000
205	A	235	ASP	-1	-0.759	-0.870	25.765	-11.440	-11.440	0.000	0.000	0.000	0.000
206	A	236	ASN	0	-0.052	-0.036	22.669	-0.400	-0.400	0.000	0.000	0.000	0.000
207	A	237	THR	0	-0.029	-0.009	21.081	-0.977	-0.977	0.000	0.000	0.000	0.000
208	A	238	LEU	0	-0.036	-0.007	18.164	0.194	0.194	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.897	0.930	19.711	11.202	11.202	0.000	0.000	0.000	0.000
210	A	240	LEU	0	-0.040	-0.016	16.496	0.078	0.078	0.000	0.000	0.000	0.000
211	A	241	TRP	0	0.055	0.008	20.322	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	242	ASP	-1	-0.823	-0.902	23.100	-12.351	-12.351	0.000	0.000	0.000	0.000
213	A	243	TYR	0	0.070	0.023	24.412	0.502	0.502	0.000	0.000	0.000	0.000
214	A	244	SER	0	-0.110	-0.074	27.324	0.552	0.552	0.000	0.000	0.000	0.000
215	A	245	LYS	1	0.910	0.933	25.481	11.836	11.836	0.000	0.000	0.000	0.000
216	A	246	GLY	0	0.046	0.042	28.884	0.236	0.236	0.000	0.000	0.000	0.000
217	A	247	LYS	1	0.918	0.960	22.629	12.728	12.728	0.000	0.000	0.000	0.000
218	A	248	CYS	0	0.062	0.051	22.755	-0.729	-0.729	0.000	0.000	0.000	0.000
219	A	249	LEU	0	-0.089	-0.047	18.986	0.080	0.080	0.000	0.000	0.000	0.000
220	A	250	LYS	1	0.820	0.912	12.858	20.238	20.238	0.000	0.000	0.000	0.000
221	A	251	THR	0	0.059	0.019	16.795	0.657	0.657	0.000	0.000	0.000	0.000
222	A	252	TYR	0	-0.055	-0.044	12.799	-0.500	-0.500	0.000	0.000	0.000	0.000
223	A	253	THR	0	0.079	0.041	16.267	0.492	0.492	0.000	0.000	0.000	0.000
224	A	254	GLY	0	0.029	0.009	16.203	-1.158	-1.158	0.000	0.000	0.000	0.000
225	A	255	HIS	0	-0.014	-0.007	17.967	-0.518	-0.518	0.000	0.000	0.000	0.000
226	A	256	LYS	1	0.871	0.937	19.220	11.589	11.589	0.000	0.000	0.000	0.000
227	A	257	ASN	0	-0.137	-0.102	23.037	-0.269	-0.269	0.000	0.000	0.000	0.000
228	A	258	GLU	-1	-0.819	-0.898	25.326	-10.693	-10.693	0.000	0.000	0.000	0.000
229	A	259	LYS	1	0.867	0.936	28.910	9.497	9.497	0.000	0.000	0.000	0.000
230	A	260	TYR	0	0.029	0.007	28.929	0.500	0.500	0.000	0.000	0.000	0.000
231	A	261	CYS	-1	-0.783	-0.838	28.412	-10.529	-10.529	0.000	0.000	0.000	0.000
232	A	262	ILE	0	-0.073	-0.009	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	263	PHE	0	-0.053	-0.016	22.654	-0.214	-0.214	0.000	0.000	0.000	0.000
234	A	264	ALA	0	0.043	0.032	19.623	-0.508	-0.508	0.000	0.000	0.000	0.000
235	A	265	ASN	0	-0.086	-0.061	16.869	0.255	0.255	0.000	0.000	0.000	0.000
236	A	266	PHE	0	0.031	0.015	15.147	-0.821	-0.821	0.000	0.000	0.000	0.000
237	A	267	SER	0	0.007	-0.002	11.775	0.632	0.632	0.000	0.000	0.000	0.000
238	A	268	VAL	0	-0.033	-0.044	11.183	-1.788	-1.788	0.000	0.000	0.000	0.000
239	A	269	THR	0	0.034	0.032	11.599	-0.314	-0.314	0.000	0.000	0.000	0.000
240	A	270	GLY	0	0.078	0.064	8.087	0.574	0.574	0.000	0.000	0.000	0.000
241	A	271	GLY	0	-0.067	-0.037	5.585	-1.004	-1.004	0.000	0.000	0.000	0.000
242	A	272	LYS	1	0.786	0.885	6.357	34.618	34.618	0.000	0.000	0.000	0.000
244	A	274	ILE	0	-0.026	0.003	10.219	2.140	2.140	0.000	0.000	0.000	0.000
245	A	275	VAL	0	0.004	-0.006	13.211	-1.263	-1.263	0.000	0.000	0.000	0.000
246	A	276	SER	0	0.027	-0.002	15.388	1.214	1.214	0.000	0.000	0.000	0.000
247	A	277	GLY	0	0.037	0.030	18.581	-0.595	-0.595	0.000	0.000	0.000	0.000
248	A	278	SER	0	0.015	-0.026	20.298	-0.171	-0.171	0.000	0.000	0.000	0.000
249	A	279	GLU	-1	-0.750	-0.885	22.387	-10.876	-10.876	0.000	0.000	0.000	0.000
250	A	280	ASP	-1	-0.751	-0.826	20.758	-14.332	-14.332	0.000	0.000	0.000	0.000
251	A	281	ASN	0	-0.028	-0.013	23.459	-0.104	-0.104	0.000	0.000	0.000	0.000
252	A	282	LEU	0	-0.056	-0.011	17.959	-0.371	-0.371	0.000	0.000	0.000	0.000
253	A	283	VAL	0	-0.013	-0.004	16.115	0.326	0.326	0.000	0.000	0.000	0.000
254	A	284	TYR	0	-0.038	-0.039	14.923	-1.116	-1.116	0.000	0.000	0.000	0.000
255	A	285	ILE	0	0.008	0.001	10.009	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	286	TRP	0	-0.021	-0.009	10.097	-1.792	-1.792	0.000	0.000	0.000	0.000
257	A	287	ASN	0	0.015	0.009	4.827	1.871	1.871	0.000	0.000	0.000	0.000
258	A	288	LEU	0	0.013	0.010	8.398	2.638	2.638	0.000	0.000	0.000	0.000
259	A	289	GLN	0	0.036	0.014	8.674	3.733	3.733	0.000	0.000	0.000	0.000
260	A	290	THR	0	0.064	0.019	6.809	2.017	2.017	0.000	0.000	0.000	0.000
261	A	291	LYS	1	0.912	0.967	9.653	20.427	20.427	0.000	0.000	0.000	0.000
262	A	292	GLU	-1	-0.902	-0.931	7.295	-27.851	-27.851	0.000	0.000	0.000	0.000
263	A	293	ILE	0	-0.002	-0.002	9.126	-1.806	-1.806	0.000	0.000	0.000	0.000
264	A	294	VAL	0	-0.103	-0.053	5.095	-2.140	-2.140	0.000	0.000	0.000	0.000
265	A	295	GLN	0	0.027	-0.008	7.288	-2.825	-2.825	0.000	0.000	0.000	0.000
266	A	296	LYS	1	0.921	0.965	10.264	18.747	18.747	0.000	0.000	0.000	0.000
267	A	297	LEU	0	-0.038	-0.004	13.109	-0.272	-0.272	0.000	0.000	0.000	0.000
268	A	298	GLN	0	0.058	0.023	16.205	0.536	0.536	0.000	0.000	0.000	0.000
269	A	299	GLY	0	0.021	-0.006	19.398	-0.255	-0.255	0.000	0.000	0.000	0.000
270	A	300	HIS	0	-0.067	-0.011	22.529	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	301	THR	0	-0.042	-0.043	24.983	0.042	0.042	0.000	0.000	0.000	0.000
272	A	302	ASP	-1	-0.836	-0.900	27.800	-9.755	-9.755	0.000	0.000	0.000	0.000
273	A	303	VAL	0	0.006	-0.005	26.593	-0.506	-0.506	0.000	0.000	0.000	0.000
274	A	304	VAL	0	-0.045	-0.012	21.875	0.187	0.187	0.000	0.000	0.000	0.000
275	A	305	ILE	0	-0.004	0.002	24.642	-0.274	-0.274	0.000	0.000	0.000	0.000
276	A	306	SER	0	0.033	0.010	24.250	0.152	0.152	0.000	0.000	0.000	0.000
277	A	307	THR	0	-0.018	-0.018	18.841	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	308	ALA	0	-0.037	-0.010	20.014	0.430	0.430	0.000	0.000	0.000	0.000
279	A	309	CYS	0	-0.023	-0.011	15.392	-0.877	-0.877	0.000	0.000	0.000	0.000
280	A	310	HIS	0	0.054	0.043	16.907	0.225	0.225	0.000	0.000	0.000	0.000
281	A	311	PRO	0	-0.044	-0.024	17.113	-0.819	-0.819	0.000	0.000	0.000	0.000
282	A	312	THR	0	-0.033	-0.020	16.844	0.057	0.057	0.000	0.000	0.000	0.000
283	A	313	GLU	-1	-0.870	-0.940	15.073	-19.446	-19.446	0.000	0.000	0.000	0.000
284	A	314	ASN	0	0.035	0.044	9.030	0.914	0.914	0.000	0.000	0.000	0.000
285	A	315	ILE	0	-0.046	-0.033	12.586	-0.127	-0.127	0.000	0.000	0.000	0.000
286	A	316	ILE	0	-0.023	-0.011	12.788	0.214	0.214	0.000	0.000	0.000	0.000
287	A	317	ALA	0	0.013	0.010	16.600	0.496	0.496	0.000	0.000	0.000	0.000
288	A	318	SER	0	-0.009	-0.016	20.154	-0.542	-0.542	0.000	0.000	0.000	0.000
289	A	319	ALA	0	0.005	0.002	21.882	0.420	0.420	0.000	0.000	0.000	0.000
290	A	320	ALA	0	0.006	0.021	25.611	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	321	LEU	0	0.035	0.024	27.965	0.426	0.426	0.000	0.000	0.000	0.000
292	A	322	GLU	-1	-0.807	-0.910	31.531	-8.575	-8.575	0.000	0.000	0.000	0.000
293	A	323	ASN	0	-0.028	-0.030	32.733	0.429	0.429	0.000	0.000	0.000	0.000
294	A	324	ASP	-1	-0.739	-0.805	27.952	-11.606	-11.606	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.824	0.905	31.316	8.760	8.760	0.000	0.000	0.000	0.000
296	A	326	THR	0	-0.099	-0.071	27.754	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	327	ILE	0	0.003	-0.007	24.922	-0.198	-0.198	0.000	0.000	0.000	0.000
298	A	328	LYS	1	0.850	0.930	21.900	12.969	12.969	0.000	0.000	0.000	0.000
299	A	329	LEU	0	0.021	0.019	20.165	-0.383	-0.383	0.000	0.000	0.000	0.000
300	A	330	TRP	0	0.005	-0.025	15.896	-0.169	-0.169	0.000	0.000	0.000	0.000
301	A	331	LYS	1	0.848	0.909	14.343	16.172	16.172	0.000	0.000	0.000	0.000
302	A	332	SER	0	-0.027	-0.030	8.162	-0.683	-0.683	0.000	0.000	0.000	0.000
303	A	333	ASP	-1	-0.800	-0.890	8.048	-26.691	-26.691	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:VAL)