FMO DATABASE

FMODB ID: 74V5K

Calculation Name: 1GUQ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate-glucose | fe (iii) ion | potassium ion

Ligand 3-letter code: UPG | FE | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GUQ

Chain ID: A

ChEMBL ID:

UniProt ID: P09148

Base Structure: X-ray

Registration Date: 2025-10-11

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5655735.386389
FMO2-HF: Nuclear repulsion	5516826.734806
FMO2-HF: Total energy	-138908.651583
FMO2-MP2: Total energy	-139313.060449

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-28.964	-25.585	0.763	-1.637	-2.505	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.907

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	PHE	0	0.047	0.018	2.626	-5.467	-2.558	0.676	-1.530	-2.055	-0.018
4	A	5	ASN	0	0.061	0.010	5.211	5.194	5.264	-0.001	-0.003	-0.065	0.000
8	A	9	HIS	0	-0.053	-0.023	2.814	1.599	1.999	0.088	-0.104	-0.385	0.000
5	A	6	PRO	0	0.017	0.022	6.546	0.555	0.555	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.003	-0.001	9.519	2.009	2.009	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.849	-0.916	6.809	-27.756	-27.756	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.015	-0.015	8.463	1.779	1.779	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.028	-0.001	10.917	-0.629	-0.629	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.821	0.885	13.277	16.837	16.837	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.734	0.838	14.886	16.778	16.778	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.039	0.022	18.931	0.473	0.473	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.048	0.011	22.329	0.236	0.236	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.006	-0.002	25.467	0.235	0.235	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.046	0.021	28.070	0.280	0.280	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.004	-0.009	28.624	0.146	0.146	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.042	0.028	28.701	0.191	0.191	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.050	-0.022	26.273	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.034	-0.019	18.532	-0.542	-0.542	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.005	0.013	20.523	0.440	0.440	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.010	0.006	15.601	-0.988	-0.988	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.034	0.012	15.019	0.626	0.626	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.034	-0.036	14.151	-1.101	-1.101	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.007	0.016	11.267	1.247	1.247	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.062	0.030	10.209	2.460	2.460	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.944	0.974	14.484	15.552	15.552	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.001	0.006	17.277	0.680	0.680	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.873	0.931	13.558	19.095	19.095	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.782	0.903	18.997	13.667	13.667	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.069	0.032	21.058	0.259	0.259	0.000	0.000	0.000	0.000
32	A	33	TRP	0	-0.056	-0.044	24.648	-0.361	-0.361	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.005	-0.009	27.402	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.024	0.028	30.409	0.212	0.212	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.001	-0.004	32.071	0.125	0.125	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.003	0.011	31.649	-0.275	-0.275	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.895	-0.960	33.595	-8.596	-8.596	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.016	-0.016	36.310	0.126	0.126	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.004	-0.002	37.474	0.039	0.039	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.001	0.006	39.733	0.191	0.191	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.973	0.976	42.721	6.487	6.487	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.027	0.020	44.964	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.012	0.003	46.087	0.030	0.030	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.002	0.005	48.018	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.002	0.008	51.623	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.057	0.008	54.307	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.036	-0.011	55.356	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.818	-0.913	54.936	-5.691	-5.691	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.005	0.003	57.715	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.868	-0.928	58.340	-5.172	-5.172	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.113	-0.015	54.036	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.048	0.012	55.778	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.043	0.015	51.490	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.035	0.017	55.367	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.034	0.018	57.254	0.057	0.057	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.004	-0.011	60.054	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.061	-0.034	59.316	0.159	0.159	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.005	0.003	62.464	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.784	0.861	57.848	5.240	5.240	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.021	-0.015	57.779	0.083	0.083	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.018	-0.032	60.447	0.038	0.038	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.016	-0.002	62.887	0.086	0.086	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.866	-0.902	62.713	-4.961	-4.961	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.831	0.921	63.439	4.707	4.707	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.003	-0.003	58.531	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.020	0.003	61.159	0.077	0.077	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.844	-0.919	62.128	-4.890	-4.890	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.073	-0.046	55.584	0.021	0.021	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.024	-0.013	59.340	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.012	0.011	56.084	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.008	-0.013	51.784	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.034	-0.022	54.203	0.151	0.151	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.010	-0.006	53.305	-0.131	-0.131	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.008	0.006	54.950	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.016	-0.005	55.214	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.033	-0.015	50.914	0.129	0.129	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.766	-0.858	54.875	-5.437	-5.437	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.060	-0.035	53.715	0.073	0.073	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.011	-0.006	53.058	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.001	0.006	49.563	0.043	0.043	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.061	-0.022	48.916	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	83	MET	0	0.060	0.040	53.218	0.043	0.043	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.002	0.002	56.602	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.943	-0.979	58.146	-5.253	-5.253	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.046	-0.024	56.012	0.064	0.064	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.030	-0.024	58.746	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.821	-0.893	57.212	-5.663	-5.663	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.019	-0.015	54.184	0.056	0.056	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.034	-0.019	56.007	0.037	0.037	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.819	-0.881	53.036	-6.216	-6.216	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.005	-0.013	52.678	0.053	0.053	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.015	-0.012	50.810	-0.200	-0.200	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.861	-0.909	49.498	-6.571	-6.571	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.033	-0.029	45.697	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.064	-0.033	44.161	-0.214	-0.214	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.057	-0.036	45.932	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.951	1.005	44.663	7.147	7.147	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.044	-0.019	48.315	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.023	-0.023	48.262	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.002	-0.023	51.065	0.041	0.041	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.050	-0.015	50.566	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.887	0.950	52.154	5.790	5.790	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.004	-0.031	52.446	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.033	-0.005	52.388	0.136	0.136	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.028	0.021	50.198	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.792	0.860	51.233	5.846	5.846	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.023	0.014	50.581	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.003	-0.003	48.501	0.109	0.109	0.000	0.000	0.000	0.000
109	A	110	CYS	0	-0.051	-0.013	49.901	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.005	-0.014	44.743	0.068	0.068	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.013	0.006	50.130	0.065	0.065	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.001	0.014	52.804	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.788	-0.855	52.341	-5.936	-5.936	0.000	0.000	0.000	0.000
114	A	115	HIS	1	0.781	0.842	51.591	5.785	5.785	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.126	-0.092	49.968	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.852	0.950	47.388	6.033	6.033	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.013	-0.033	43.080	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.038	0.012	41.375	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	PRO	0	-0.001	0.001	40.036	0.083	0.083	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.820	-0.883	42.221	-6.879	-6.879	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.002	0.018	45.555	0.205	0.205	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.030	0.012	46.805	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.084	0.026	45.580	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.004	0.019	48.021	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.035	0.012	50.361	0.033	0.033	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.004	0.006	44.271	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.010	-0.021	47.739	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.831	-0.897	49.540	-5.754	-5.754	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.021	0.017	46.615	0.024	0.024	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.011	0.006	44.995	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.846	0.915	47.749	5.710	5.710	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.018	0.002	51.042	0.075	0.075	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.032	0.004	42.921	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.035	0.004	48.533	0.076	0.076	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.897	-0.955	50.260	-5.667	-5.667	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.019	0.013	51.003	0.041	0.041	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.021	-0.026	47.435	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.011	-0.002	50.321	0.013	0.013	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.912	-0.926	53.250	-5.494	-5.494	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.022	0.002	51.566	0.051	0.051	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.073	0.023	51.769	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.832	0.926	52.452	5.518	5.518	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.055	-0.017	55.002	0.123	0.123	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.018	-0.011	51.146	0.021	0.021	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.013	0.023	48.556	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	147	TRP	0	-0.004	-0.004	40.737	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.024	0.000	46.303	0.155	0.155	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.034	-0.016	40.875	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.033	0.012	44.164	0.104	0.104	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.028	-0.015	41.237	-0.237	-0.237	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.802	-0.891	41.012	-7.268	-7.268	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.014	0.022	40.339	-0.358	-0.358	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.879	0.974	38.603	8.043	8.043	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.063	0.006	39.400	-0.200	-0.200	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.033	0.003	41.001	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.014	0.001	36.108	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.034	-0.001	34.517	-0.352	-0.352	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.032	0.025	38.419	0.073	0.073	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.068	-0.020	41.890	0.124	0.124	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.011	0.007	44.559	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.025	-0.012	47.853	0.163	0.163	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.015	-0.007	47.647	-0.120	-0.120	0.000	0.000	0.000	0.000
163	A	164	HIS	0	0.048	0.033	48.631	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.004	0.008	47.192	-0.103	-0.103	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.044	0.007	47.015	0.155	0.155	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.024	0.004	45.802	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.002	0.001	45.951	0.295	0.295	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.002	0.001	46.466	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.050	-0.028	46.382	0.117	0.117	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.001	0.009	47.514	-0.126	-0.126	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.000	-0.005	46.214	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.027	0.006	49.698	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.018	-0.012	45.773	0.045	0.045	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.025	0.012	43.277	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.016	0.016	41.876	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.029	-0.002	37.657	0.031	0.031	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.813	-0.900	34.439	-9.423	-9.423	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.003	0.018	37.303	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.807	-0.875	38.669	-8.341	-8.341	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.815	0.900	31.336	9.667	9.667	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.796	-0.916	34.135	-9.189	-9.189	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.812	-0.874	36.108	-7.708	-7.708	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.792	0.868	34.797	8.821	8.821	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.004	0.006	31.495	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.044	-0.052	34.134	-0.198	-0.198	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.900	0.954	35.697	7.625	7.625	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.911	-0.963	34.673	-9.125	-9.125	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.055	-0.054	29.240	-0.241	-0.241	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.009	-0.003	34.016	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.003	0.001	37.202	0.133	0.133	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.971	-0.971	31.943	-10.132	-10.132	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.053	-0.038	30.841	0.147	0.147	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.772	0.888	34.766	8.461	8.461	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.001	-0.016	34.685	0.314	0.314	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.035	0.010	35.709	-0.174	-0.174	0.000	0.000	0.000	0.000
196	A	197	MET	0	0.014	0.019	30.691	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.019	-0.029	30.723	-0.369	-0.369	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.013	0.019	32.503	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.757	-0.824	30.255	-9.878	-9.878	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.108	-0.078	24.628	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.039	0.014	28.331	-0.307	-0.307	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.011	-0.001	30.387	-0.270	-0.270	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.939	0.965	23.800	12.086	12.086	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.718	-0.815	24.076	-13.146	-13.146	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.030	-0.010	26.671	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.037	-0.006	26.698	0.086	0.086	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.861	-0.871	20.913	-14.562	-14.562	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.046	0.022	23.831	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.047	-0.055	19.730	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.694	0.786	19.121	13.904	13.904	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.011	0.017	23.485	0.247	0.247	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.059	-0.022	26.863	-0.191	-0.191	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.022	-0.021	29.319	0.242	0.242	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.850	-0.900	32.656	-9.319	-9.319	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.067	-0.055	34.477	0.060	0.060	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.880	-0.928	37.999	-7.171	-7.171	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.060	-0.051	39.679	-0.173	-0.173	0.000	0.000	0.000	0.000
218	A	219	TRP	0	-0.045	-0.027	37.276	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.032	0.018	29.631	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.011	0.002	31.968	0.082	0.082	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.062	0.021	26.483	-0.163	-0.163	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.006	0.010	23.464	0.199	0.199	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.000	0.009	24.358	-0.422	-0.422	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.001	-0.017	16.367	-0.440	-0.440	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.013	-0.007	20.458	-1.022	-1.022	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.018	0.013	22.651	0.232	0.232	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.040	0.022	22.963	-0.607	-0.607	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.005	-0.011	24.604	-0.328	-0.328	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.053	-0.017	23.896	-0.324	-0.324	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.036	0.020	24.195	-0.491	-0.491	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.785	-0.889	26.601	-10.778	-10.778	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.025	-0.041	27.411	-0.197	-0.197	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.010	0.007	29.442	0.191	0.191	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.016	-0.004	31.229	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.021	-0.009	31.231	0.139	0.139	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.007	0.017	35.476	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.795	0.855	35.147	8.318	8.318	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.018	0.005	37.203	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	240	HIS	0	-0.048	-0.019	39.709	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.002	-0.008	40.695	0.218	0.218	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.011	0.028	41.394	-0.163	-0.163	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.870	0.923	42.896	6.601	6.601	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.045	0.017	43.838	0.045	0.045	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.031	-0.041	45.489	0.049	0.049	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.847	-0.906	46.443	-6.571	-6.571	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.084	-0.020	43.021	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.032	-0.014	47.036	0.158	0.158	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.813	-0.923	48.317	-6.064	-6.064	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.001	0.022	47.717	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.090	0.066	43.011	0.046	0.046	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.850	0.930	44.301	5.994	5.994	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.015	-0.021	46.224	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.740	-0.859	41.251	-7.617	-7.617	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.009	0.011	40.467	-0.173	-0.173	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.007	-0.002	41.925	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.016	-0.008	41.298	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.013	0.000	37.839	-0.133	-0.133	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.011	0.002	37.955	-0.218	-0.218	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.771	0.875	39.213	6.788	6.788	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.885	0.949	36.781	7.864	7.864	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.001	0.001	32.336	-0.166	-0.166	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.009	-0.040	34.810	-0.124	-0.124	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.021	-0.017	37.285	0.071	0.071	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.813	0.918	31.388	9.187	9.187	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.020	-0.020	30.207	-0.129	-0.129	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.770	-0.892	33.774	-8.028	-8.028	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.003	-0.037	34.823	0.193	0.193	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.079	-0.010	27.701	-0.135	-0.135	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.062	-0.056	27.780	-0.242	-0.242	0.000	0.000	0.000	0.000
270	A	271	GLN	0	0.028	0.026	33.304	0.065	0.065	0.000	0.000	0.000	0.000
271	A	272	CYS	0	-0.056	-0.019	36.111	0.129	0.129	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.003	0.008	37.812	-0.099	-0.099	0.000	0.000	0.000	0.000
273	A	274	PHE	0	0.012	-0.006	30.142	-0.098	-0.098	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.030	-0.018	35.176	0.074	0.074	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.041	-0.080	34.644	-0.380	-0.380	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.007	0.006	35.412	0.225	0.225	0.000	0.000	0.000	0.000
277	A	278	MET	0	-0.070	-0.017	35.660	-0.242	-0.242	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.056	0.012	37.353	0.238	0.238	0.000	0.000	0.000	0.000
279	A	280	TRP	0	-0.023	-0.001	37.861	-0.263	-0.263	0.000	0.000	0.000	0.000
280	A	281	HIS	1	0.827	0.921	35.832	8.554	8.554	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.071	0.024	39.656	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.018	0.018	41.547	0.004	0.004	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.028	0.027	43.077	0.153	0.153	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.048	-0.005	45.900	0.058	0.058	0.000	0.000	0.000	0.000
285	A	286	ASN	0	0.044	0.004	46.023	0.167	0.167	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.021	-0.001	49.933	0.076	0.076	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.939	-0.954	47.338	-6.638	-6.638	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.892	-0.922	46.553	-6.773	-6.773	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.046	-0.064	44.170	-0.272	-0.272	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.051	-0.039	43.046	-0.103	-0.103	0.000	0.000	0.000	0.000
291	A	292	HIS	0	-0.024	-0.016	38.711	-0.114	-0.114	0.000	0.000	0.000	0.000
292	A	293	TRP	0	-0.044	-0.017	37.978	-0.316	-0.316	0.000	0.000	0.000	0.000
293	A	294	GLN	0	0.027	0.009	35.820	0.243	0.243	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.054	-0.007	37.655	-0.131	-0.131	0.000	0.000	0.000	0.000
295	A	296	HIS	0	-0.023	-0.034	34.477	-0.283	-0.283	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.014	0.009	36.226	0.191	0.191	0.000	0.000	0.000	0.000
297	A	298	HIS	0	-0.016	0.005	31.595	-0.474	-0.474	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.020	0.000	32.598	0.351	0.351	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.004	-0.005	30.441	-0.310	-0.310	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.023	0.015	29.840	0.238	0.238	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.003	0.002	30.076	-0.380	-0.380	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.029	-0.001	29.727	-0.303	-0.303	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.021	-0.023	22.837	-0.359	-0.359	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.828	0.902	23.387	11.872	11.872	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.034	0.025	26.615	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.069	0.026	30.238	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.005	-0.001	32.755	0.142	0.142	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.018	0.003	27.788	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.877	0.939	29.324	8.973	8.973	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.761	0.894	23.171	12.545	12.545	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.003	-0.011	27.780	0.438	0.438	0.000	0.000	0.000	0.000
312	A	313	MET	0	0.016	0.025	25.794	-0.535	-0.535	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.022	-0.008	28.199	0.409	0.409	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.034	0.018	28.683	-0.075	-0.075	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.001	-0.008	20.558	-0.090	-0.090	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.842	-0.949	24.624	-12.236	-12.236	0.000	0.000	0.000	0.000
317	A	318	MET	0	-0.063	-0.013	26.605	0.229	0.229	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.029	-0.007	28.245	0.218	0.218	0.000	0.000	0.000	0.000
319	A	320	ALA	0	-0.053	-0.014	23.806	-0.085	-0.085	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.753	-0.848	20.600	-14.910	-14.910	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.033	0.022	23.671	-0.058	-0.058	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.004	-0.004	18.245	0.033	0.033	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.816	0.871	18.982	14.416	14.416	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.832	-0.919	18.569	-14.663	-14.663	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.012	0.019	17.250	-0.289	-0.289	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.003	-0.003	14.110	0.397	0.397	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.059	0.036	17.328	0.640	0.640	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.691	-0.827	16.985	-16.053	-16.053	0.000	0.000	0.000	0.000
329	A	330	GLN	0	0.019	0.006	14.533	1.060	1.060	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.013	0.004	19.358	0.459	0.459	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.041	0.018	22.643	0.523	0.523	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.894	-0.941	20.236	-13.399	-13.399	0.000	0.000	0.000	0.000
333	A	334	ARG	1	0.887	0.932	19.622	13.820	13.820	0.000	0.000	0.000	0.000
334	A	335	LEU	0	0.024	0.017	25.543	0.380	0.380	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.809	0.899	21.979	12.719	12.719	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.041	-0.012	26.713	0.275	0.275	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.025	0.014	28.720	0.272	0.272	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.021	0.007	32.027	0.012	0.012	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.830	-0.914	35.265	-8.350	-8.350	0.000	0.000	0.000	0.000
340	A	341	ILE	0	0.019	0.012	36.893	0.158	0.158	0.000	0.000	0.000	0.000
341	A	342	HIS	0	0.038	0.020	39.427	-0.080	-0.080	0.000	0.000	0.000	0.000
342	A	343	PHE	0	0.054	0.025	38.802	0.217	0.217	0.000	0.000	0.000	0.000
343	A	344	ARG	1	0.856	0.924	41.206	7.022	7.022	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.891	-0.921	44.092	-6.632	-6.632	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.041	-0.028	41.830	0.058	0.058	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.040	-0.011	44.020	0.078	0.078	0.000	0.000	0.000	0.000
347	A	348	VAL	-1	-0.979	-0.980	39.831	-7.360	-7.360	0.000	0.000	0.000	0.000

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