FMO DATABASE

FMODB ID: KZ983

Calculation Name: 3EUH-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EUH

Chain ID: B

ChEMBL ID:

UniProt ID: P22524

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4097778.372984
FMO2-HF: Nuclear repulsion	3968858.262576
FMO2-HF: Total energy	-128920.110409
FMO2-MP2: Total energy	-129297.848198

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(B:7:THR)

Summations of interaction energy for fragment #1(B:7: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.
-164.971	-167.057	23.405	-11.866	-9.452	-0.104

Interaction energy analysis for fragmet #1(B:7:THR)

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 : 0.878

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	B	9	PRO	0	0.049	0.009	3.491	0.646	1.915	-0.001	-0.489	-0.779	-0.001
4	B	10	GLU	-1	-0.852	-0.901	1.620	-103.749	-107.521	23.407	-11.334	-8.301	-0.103
5	B	11	LEU	0	0.017	0.022	3.753	4.284	4.608	0.000	-0.039	-0.284	0.000
6	B	12	VAL	0	0.025	0.011	5.131	6.372	6.465	-0.001	-0.004	-0.088	0.000
7	B	13	ALA	0	-0.029	-0.010	7.046	3.850	3.850	0.000	0.000	0.000	0.000
8	B	14	TRP	0	0.009	-0.001	6.974	2.925	2.925	0.000	0.000	0.000	0.000
9	B	15	ALA	0	0.024	0.006	8.815	2.906	2.906	0.000	0.000	0.000	0.000
10	B	16	ARG	1	0.959	0.976	10.831	23.764	23.764	0.000	0.000	0.000	0.000
11	B	17	LYS	1	0.913	0.964	11.524	23.478	23.478	0.000	0.000	0.000	0.000
12	B	18	ASN	0	-0.064	-0.036	11.390	2.053	2.053	0.000	0.000	0.000	0.000
13	B	19	ASP	-1	-0.932	-0.956	14.820	-15.503	-15.503	0.000	0.000	0.000	0.000
14	B	20	PHE	0	-0.050	-0.029	11.401	0.625	0.625	0.000	0.000	0.000	0.000
15	B	21	SER	0	-0.020	0.002	15.671	-0.312	-0.312	0.000	0.000	0.000	0.000
16	B	22	ILE	0	0.008	-0.004	18.488	0.265	0.265	0.000	0.000	0.000	0.000
17	B	23	SER	0	-0.040	-0.018	21.148	0.050	0.050	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.010	-0.012	24.693	0.388	0.388	0.000	0.000	0.000	0.000
19	B	25	PRO	0	0.018	0.015	27.200	0.038	0.038	0.000	0.000	0.000	0.000
20	B	26	VAL	0	0.057	0.029	30.345	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	27	ASP	-1	-0.821	-0.895	32.972	-9.433	-9.433	0.000	0.000	0.000	0.000
22	B	28	ARG	1	0.818	0.880	29.887	10.257	10.257	0.000	0.000	0.000	0.000
23	B	29	LEU	0	-0.009	0.004	27.626	-0.099	-0.099	0.000	0.000	0.000	0.000
24	B	30	SER	0	0.018	-0.013	30.518	0.080	0.080	0.000	0.000	0.000	0.000
25	B	31	PHE	0	-0.024	-0.007	32.415	0.076	0.076	0.000	0.000	0.000	0.000
26	B	32	LEU	0	0.018	-0.005	26.335	0.024	0.024	0.000	0.000	0.000	0.000
27	B	33	LEU	0	0.001	-0.001	29.852	-0.038	-0.038	0.000	0.000	0.000	0.000
28	B	34	ALA	0	-0.004	0.025	32.668	0.166	0.166	0.000	0.000	0.000	0.000
29	B	35	VAL	0	-0.001	-0.010	32.291	0.132	0.132	0.000	0.000	0.000	0.000
30	B	36	ALA	0	-0.028	-0.025	30.765	0.067	0.067	0.000	0.000	0.000	0.000
31	B	37	THR	0	-0.035	-0.026	32.720	0.056	0.056	0.000	0.000	0.000	0.000
32	B	38	LEU	0	0.020	0.012	36.042	0.095	0.095	0.000	0.000	0.000	0.000
33	B	39	ASN	0	-0.059	-0.034	31.571	0.151	0.151	0.000	0.000	0.000	0.000
34	B	40	GLY	0	-0.031	-0.006	35.077	-0.110	-0.110	0.000	0.000	0.000	0.000
35	B	41	GLU	-1	-0.984	-0.988	35.893	-7.621	-7.621	0.000	0.000	0.000	0.000
36	B	42	ARG	1	0.821	0.913	34.187	9.118	9.118	0.000	0.000	0.000	0.000
37	B	43	LEU	0	-0.034	-0.035	38.722	-0.053	-0.053	0.000	0.000	0.000	0.000
38	B	44	ASP	-1	-0.927	-0.949	41.164	-7.579	-7.579	0.000	0.000	0.000	0.000
39	B	45	GLY	0	-0.024	-0.019	39.507	0.057	0.057	0.000	0.000	0.000	0.000
40	B	46	GLU	-1	-0.846	-0.901	33.585	-9.736	-9.736	0.000	0.000	0.000	0.000
41	B	47	MET	0	0.050	0.052	35.087	0.082	0.082	0.000	0.000	0.000	0.000
42	B	48	SER	0	-0.046	-0.068	36.218	-0.203	-0.203	0.000	0.000	0.000	0.000
43	B	49	GLU	-1	-0.885	-0.921	36.562	-8.811	-8.811	0.000	0.000	0.000	0.000
44	B	50	GLY	0	0.012	0.014	38.422	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	51	GLU	-1	-0.714	-0.823	39.394	-8.043	-8.043	0.000	0.000	0.000	0.000
46	B	52	LEU	0	-0.010	-0.002	33.434	-0.105	-0.105	0.000	0.000	0.000	0.000
47	B	53	VAL	0	-0.048	-0.025	37.608	-0.075	-0.075	0.000	0.000	0.000	0.000
48	B	54	ASP	-1	-0.903	-0.944	40.212	-7.142	-7.142	0.000	0.000	0.000	0.000
49	B	55	ALA	0	0.014	0.008	37.876	0.067	0.067	0.000	0.000	0.000	0.000
50	B	56	PHE	0	-0.026	-0.028	35.348	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	57	ARG	1	0.910	0.962	38.716	7.036	7.036	0.000	0.000	0.000	0.000
52	B	58	HIS	0	0.006	-0.001	41.739	0.157	0.157	0.000	0.000	0.000	0.000
53	B	59	VAL	0	-0.004	0.000	36.545	0.035	0.035	0.000	0.000	0.000	0.000
54	B	60	SER	0	-0.012	-0.017	39.968	-0.031	-0.031	0.000	0.000	0.000	0.000
55	B	61	ASP	-1	-0.942	-0.980	41.404	-6.952	-6.952	0.000	0.000	0.000	0.000
56	B	62	ALA	0	-0.042	-0.015	41.303	0.112	0.112	0.000	0.000	0.000	0.000
57	B	63	PHE	0	-0.049	-0.022	37.126	-0.098	-0.098	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.961	-0.969	42.210	-6.753	-6.753	0.000	0.000	0.000	0.000
59	B	65	GLN	0	-0.032	-0.011	40.049	-0.067	-0.067	0.000	0.000	0.000	0.000
60	B	66	THR	0	-0.026	-0.030	44.747	0.080	0.080	0.000	0.000	0.000	0.000
61	B	67	SER	0	0.064	0.020	44.976	-0.110	-0.110	0.000	0.000	0.000	0.000
62	B	68	GLU	-1	-0.926	-0.964	46.277	-6.481	-6.481	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.028	-0.016	42.117	-0.073	-0.073	0.000	0.000	0.000	0.000
64	B	70	ILE	0	0.022	0.030	41.588	-0.222	-0.222	0.000	0.000	0.000	0.000
65	B	71	GLY	0	0.018	0.018	40.739	-0.185	-0.185	0.000	0.000	0.000	0.000
66	B	72	VAL	0	-0.031	-0.012	38.852	-0.144	-0.144	0.000	0.000	0.000	0.000
67	B	73	ARG	1	0.892	0.939	37.296	7.673	7.673	0.000	0.000	0.000	0.000
68	B	74	ALA	0	0.056	0.039	36.032	-0.298	-0.298	0.000	0.000	0.000	0.000
69	B	75	ASN	0	0.010	0.009	35.420	-0.397	-0.397	0.000	0.000	0.000	0.000
70	B	76	ASN	0	-0.047	-0.038	33.599	-0.181	-0.181	0.000	0.000	0.000	0.000
71	B	77	ALA	0	0.043	0.026	31.648	-0.372	-0.372	0.000	0.000	0.000	0.000
72	B	78	ILE	0	0.033	0.027	30.564	-0.439	-0.439	0.000	0.000	0.000	0.000
73	B	79	ASN	0	0.016	0.006	30.172	-0.343	-0.343	0.000	0.000	0.000	0.000
74	B	80	ASP	-1	-0.870	-0.917	27.356	-11.446	-11.446	0.000	0.000	0.000	0.000
75	B	81	MET	0	0.051	0.027	25.972	-0.649	-0.649	0.000	0.000	0.000	0.000
76	B	82	VAL	0	0.003	0.018	25.405	-0.508	-0.508	0.000	0.000	0.000	0.000
77	B	83	ARG	1	0.896	0.959	23.511	12.102	12.102	0.000	0.000	0.000	0.000
78	B	84	GLN	0	-0.022	-0.019	21.497	-0.924	-0.924	0.000	0.000	0.000	0.000
79	B	85	ARG	1	0.925	0.967	15.356	17.202	17.202	0.000	0.000	0.000	0.000
80	B	86	LEU	0	0.010	0.044	21.683	-0.325	-0.325	0.000	0.000	0.000	0.000
81	B	87	LEU	0	0.033	0.008	24.080	0.274	0.274	0.000	0.000	0.000	0.000
82	B	88	ASN	0	-0.045	-0.024	24.103	-0.608	-0.608	0.000	0.000	0.000	0.000
83	B	89	ARG	1	0.895	0.936	27.368	10.179	10.179	0.000	0.000	0.000	0.000
84	B	90	PHE	0	-0.035	-0.028	28.072	-0.319	-0.319	0.000	0.000	0.000	0.000
85	B	91	THR	0	0.012	0.004	32.843	0.122	0.122	0.000	0.000	0.000	0.000
86	B	92	SER	0	-0.040	-0.032	36.116	0.040	0.040	0.000	0.000	0.000	0.000
87	B	93	GLU	-1	-0.924	-0.959	39.181	-7.048	-7.048	0.000	0.000	0.000	0.000
88	B	94	GLN	0	-0.039	-0.017	42.671	0.072	0.072	0.000	0.000	0.000	0.000
89	B	95	ALA	0	0.002	0.019	40.105	0.087	0.087	0.000	0.000	0.000	0.000
90	B	96	GLU	-1	-0.850	-0.931	42.086	-7.059	-7.059	0.000	0.000	0.000	0.000
91	B	97	GLY	0	0.023	-0.003	41.311	-0.188	-0.188	0.000	0.000	0.000	0.000
92	B	98	ASN	0	-0.065	-0.030	40.795	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	99	ALA	0	-0.017	-0.011	35.580	-0.206	-0.206	0.000	0.000	0.000	0.000
94	B	100	ILE	0	0.013	0.014	34.261	0.156	0.156	0.000	0.000	0.000	0.000
95	B	101	TYR	0	-0.042	-0.075	30.952	-0.493	-0.493	0.000	0.000	0.000	0.000
96	B	102	ARG	1	0.869	0.936	28.550	10.607	10.607	0.000	0.000	0.000	0.000
97	B	103	LEU	0	0.032	0.030	27.012	-0.306	-0.306	0.000	0.000	0.000	0.000
98	B	104	THR	0	-0.061	-0.055	22.214	-0.035	-0.035	0.000	0.000	0.000	0.000
99	B	105	PRO	0	0.025	-0.011	20.040	0.165	0.165	0.000	0.000	0.000	0.000
100	B	106	LEU	0	-0.013	0.006	18.415	-0.137	-0.137	0.000	0.000	0.000	0.000
101	B	107	GLY	0	0.055	0.027	20.984	0.183	0.183	0.000	0.000	0.000	0.000
102	B	108	ILE	0	-0.006	0.011	24.617	0.370	0.370	0.000	0.000	0.000	0.000
103	B	109	GLY	0	0.017	0.019	22.188	0.252	0.252	0.000	0.000	0.000	0.000
104	B	110	ILE	0	-0.028	-0.028	21.358	0.168	0.168	0.000	0.000	0.000	0.000
105	B	111	THR	0	-0.016	-0.027	24.429	0.438	0.438	0.000	0.000	0.000	0.000
106	B	112	ASP	-1	-0.785	-0.875	26.262	-10.885	-10.885	0.000	0.000	0.000	0.000
107	B	113	TYR	0	-0.130	-0.083	25.247	0.341	0.341	0.000	0.000	0.000	0.000
108	B	114	TYR	0	-0.021	-0.022	26.897	0.291	0.291	0.000	0.000	0.000	0.000
109	B	115	ILE	0	0.001	-0.004	30.668	0.303	0.303	0.000	0.000	0.000	0.000
110	B	116	ARG	1	0.791	0.894	28.613	11.173	11.173	0.000	0.000	0.000	0.000
111	B	117	GLN	0	-0.066	-0.037	32.087	0.095	0.095	0.000	0.000	0.000	0.000
112	B	118	ARG	1	0.889	0.937	29.021	10.296	10.296	0.000	0.000	0.000	0.000
113	B	119	GLU	-1	-0.864	-0.934	32.121	-9.100	-9.100	0.000	0.000	0.000	0.000
114	B	120	PHE	0	0.012	0.017	32.775	-0.226	-0.226	0.000	0.000	0.000	0.000
115	B	121	SER	0	-0.021	-0.026	34.529	0.292	0.292	0.000	0.000	0.000	0.000
116	B	122	THR	0	0.049	0.026	35.088	-0.252	-0.252	0.000	0.000	0.000	0.000
117	B	123	LEU	0	0.008	0.012	36.711	-0.068	-0.068	0.000	0.000	0.000	0.000
118	B	124	ARG	1	0.902	0.941	29.485	10.089	10.089	0.000	0.000	0.000	0.000
119	B	125	LEU	0	0.055	0.033	30.273	-0.116	-0.116	0.000	0.000	0.000	0.000
120	B	126	SER	0	0.026	0.012	33.297	-0.140	-0.140	0.000	0.000	0.000	0.000
121	B	127	MET	0	-0.028	-0.018	36.020	0.083	0.083	0.000	0.000	0.000	0.000
122	B	128	GLN	0	0.020	0.007	29.164	0.091	0.091	0.000	0.000	0.000	0.000
123	B	129	LEU	0	0.034	0.013	30.171	-0.176	-0.176	0.000	0.000	0.000	0.000
124	B	130	SER	0	-0.056	-0.010	32.727	0.010	0.010	0.000	0.000	0.000	0.000
125	B	131	ILE	0	0.002	-0.005	32.459	0.041	0.041	0.000	0.000	0.000	0.000
126	B	132	VAL	0	0.020	0.012	28.437	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	133	ALA	0	0.013	0.006	31.290	-0.057	-0.057	0.000	0.000	0.000	0.000
128	B	134	GLY	0	0.014	0.004	33.680	0.094	0.094	0.000	0.000	0.000	0.000
129	B	135	GLU	-1	-0.860	-0.920	30.989	-9.491	-9.491	0.000	0.000	0.000	0.000
130	B	136	LEU	0	-0.001	0.004	27.828	-0.016	-0.016	0.000	0.000	0.000	0.000
131	B	137	LYS	1	0.864	0.935	31.113	8.045	8.045	0.000	0.000	0.000	0.000
132	B	138	ARG	1	0.786	0.887	34.529	9.001	9.001	0.000	0.000	0.000	0.000
133	B	139	ALA	0	0.018	0.012	29.702	0.075	0.075	0.000	0.000	0.000	0.000
134	B	140	ALA	0	0.002	-0.002	31.711	-0.109	-0.109	0.000	0.000	0.000	0.000
135	B	141	ASP	-1	-0.798	-0.887	32.676	-8.267	-8.267	0.000	0.000	0.000	0.000
136	B	142	ALA	0	0.010	0.007	33.743	0.063	0.063	0.000	0.000	0.000	0.000
137	B	143	ALA	0	-0.022	0.001	30.844	-0.038	-0.038	0.000	0.000	0.000	0.000
138	B	144	GLU	-1	-0.821	-0.900	32.691	-8.842	-8.842	0.000	0.000	0.000	0.000
139	B	145	GLU	-1	-1.018	-1.008	35.498	-7.860	-7.860	0.000	0.000	0.000	0.000
140	B	146	GLY	0	-0.013	0.014	34.879	0.152	0.152	0.000	0.000	0.000	0.000
141	B	147	GLY	0	-0.033	-0.033	35.790	0.092	0.092	0.000	0.000	0.000	0.000
142	B	148	ASP	-1	-0.859	-0.939	34.686	-9.127	-9.127	0.000	0.000	0.000	0.000
143	B	149	GLU	-1	-0.839	-0.934	28.591	-10.880	-10.880	0.000	0.000	0.000	0.000
144	B	150	PHE	0	-0.067	-0.027	30.485	-0.311	-0.311	0.000	0.000	0.000	0.000
145	B	151	HIS	1	0.874	0.935	32.195	8.904	8.904	0.000	0.000	0.000	0.000
146	B	152	TRP	0	0.094	0.045	28.762	-0.216	-0.216	0.000	0.000	0.000	0.000
147	B	153	HIS	0	0.008	0.003	24.598	-0.336	-0.336	0.000	0.000	0.000	0.000
148	B	154	ARG	1	0.897	0.946	28.236	9.341	9.341	0.000	0.000	0.000	0.000
149	B	155	ASN	0	-0.060	-0.053	31.051	0.173	0.173	0.000	0.000	0.000	0.000
150	B	156	VAL	0	0.062	0.054	27.578	0.095	0.095	0.000	0.000	0.000	0.000
151	B	157	TYR	0	0.019	0.008	20.350	-0.477	-0.477	0.000	0.000	0.000	0.000
152	B	158	ALA	0	-0.023	-0.014	25.212	-0.279	-0.279	0.000	0.000	0.000	0.000
153	B	159	PRO	0	-0.027	-0.010	26.696	-0.176	-0.176	0.000	0.000	0.000	0.000
154	B	160	LEU	0	0.057	0.031	24.169	-0.075	-0.075	0.000	0.000	0.000	0.000
155	B	161	LYS	1	0.908	0.963	16.996	16.447	16.447	0.000	0.000	0.000	0.000
156	B	162	TYR	0	-0.004	-0.022	22.245	-0.636	-0.636	0.000	0.000	0.000	0.000
157	B	163	SER	0	-0.046	-0.017	25.134	0.278	0.278	0.000	0.000	0.000	0.000
158	B	164	VAL	0	-0.010	-0.015	25.109	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	165	ALA	0	0.016	0.012	20.687	-0.075	-0.075	0.000	0.000	0.000	0.000
160	B	166	GLU	-1	-0.899	-0.943	22.083	-13.977	-13.977	0.000	0.000	0.000	0.000
161	B	167	ILE	0	-0.043	-0.019	24.061	0.130	0.130	0.000	0.000	0.000	0.000
162	B	168	PHE	0	0.018	-0.003	22.596	0.279	0.279	0.000	0.000	0.000	0.000
163	B	169	ASP	-1	-0.824	-0.901	18.967	-16.086	-16.086	0.000	0.000	0.000	0.000
164	B	170	SER	0	-0.011	-0.001	22.103	0.113	0.113	0.000	0.000	0.000	0.000
165	B	171	ILE	0	-0.015	0.009	25.532	0.287	0.287	0.000	0.000	0.000	0.000
166	B	172	ASP	-1	-0.836	-0.915	20.067	-15.064	-15.064	0.000	0.000	0.000	0.000
167	B	173	LEU	0	-0.017	-0.009	22.675	-0.024	-0.024	0.000	0.000	0.000	0.000
168	B	174	THR	0	-0.018	-0.027	24.113	0.432	0.432	0.000	0.000	0.000	0.000
169	B	175	GLN	0	-0.039	-0.027	24.702	-0.092	-0.092	0.000	0.000	0.000	0.000
170	B	176	ARG	1	0.883	0.932	18.338	15.518	15.518	0.000	0.000	0.000	0.000
171	B	177	LEU	0	-0.003	0.000	25.119	0.200	0.200	0.000	0.000	0.000	0.000
172	B	178	MET	0	0.016	0.020	28.404	0.380	0.380	0.000	0.000	0.000	0.000
173	B	179	ASP	-1	-0.855	-0.926	25.465	-11.673	-11.673	0.000	0.000	0.000	0.000
174	B	180	GLU	-1	-0.834	-0.892	26.932	-11.384	-11.384	0.000	0.000	0.000	0.000
175	B	181	GLN	0	0.003	0.010	29.498	0.176	0.176	0.000	0.000	0.000	0.000
176	B	182	GLN	0	-0.030	-0.025	29.549	0.406	0.406	0.000	0.000	0.000	0.000
177	B	183	GLN	0	-0.032	-0.022	28.983	0.342	0.342	0.000	0.000	0.000	0.000
178	B	184	GLN	0	-0.028	-0.011	32.222	0.018	0.018	0.000	0.000	0.000	0.000
179	B	185	VAL	0	0.057	0.021	35.031	0.238	0.238	0.000	0.000	0.000	0.000
180	B	186	LYS	1	0.874	0.951	31.181	10.183	10.183	0.000	0.000	0.000	0.000
181	B	187	ASP	-1	-0.882	-0.941	34.643	-8.861	-8.861	0.000	0.000	0.000	0.000
182	B	188	ASP	-1	-0.876	-0.928	37.649	-7.885	-7.885	0.000	0.000	0.000	0.000
183	B	189	ILE	0	-0.033	-0.025	39.829	0.264	0.264	0.000	0.000	0.000	0.000
184	B	190	ALA	0	-0.006	-0.001	39.301	0.220	0.220	0.000	0.000	0.000	0.000
185	B	191	GLN	0	-0.041	-0.041	40.815	0.319	0.319	0.000	0.000	0.000	0.000
186	B	192	LEU	0	0.032	0.022	43.303	0.219	0.219	0.000	0.000	0.000	0.000
187	B	193	LEU	0	0.020	-0.002	43.916	0.209	0.209	0.000	0.000	0.000	0.000
188	B	194	ASN	0	-0.048	-0.011	44.449	0.269	0.269	0.000	0.000	0.000	0.000
189	B	195	LYS	1	0.906	0.968	46.516	6.910	6.910	0.000	0.000	0.000	0.000
190	B	196	ASP	-1	-0.832	-0.918	49.416	-6.185	-6.185	0.000	0.000	0.000	0.000
191	B	197	TRP	0	-0.071	-0.047	47.731	0.071	0.071	0.000	0.000	0.000	0.000
192	B	198	ARG	1	0.952	0.959	50.635	5.483	5.483	0.000	0.000	0.000	0.000
193	B	199	ALA	0	-0.026	-0.008	53.207	0.043	0.043	0.000	0.000	0.000	0.000
194	B	200	ALA	0	0.051	0.032	47.986	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	201	ILE	0	-0.030	0.001	48.555	-0.110	-0.110	0.000	0.000	0.000	0.000
196	B	202	SER	0	0.018	0.012	48.596	-0.107	-0.107	0.000	0.000	0.000	0.000
197	B	203	SER	0	0.015	0.005	47.678	-0.021	-0.021	0.000	0.000	0.000	0.000
198	B	204	CYS	0	-0.073	-0.027	44.553	-0.176	-0.176	0.000	0.000	0.000	0.000
199	B	205	GLU	-1	-0.893	-0.958	44.235	-6.600	-6.600	0.000	0.000	0.000	0.000
200	B	206	LEU	0	-0.020	-0.001	45.369	-0.077	-0.077	0.000	0.000	0.000	0.000
201	B	207	LEU	0	0.039	0.011	41.583	-0.104	-0.104	0.000	0.000	0.000	0.000
202	B	208	LEU	0	-0.036	-0.008	39.593	-0.209	-0.209	0.000	0.000	0.000	0.000
203	B	209	SER	0	-0.001	0.011	40.711	-0.195	-0.195	0.000	0.000	0.000	0.000
204	B	210	GLU	-1	-0.904	-0.950	41.816	-7.373	-7.373	0.000	0.000	0.000	0.000
205	B	211	THR	0	0.015	0.003	36.547	-0.068	-0.068	0.000	0.000	0.000	0.000
206	B	212	SER	0	-0.031	-0.024	37.259	-0.260	-0.260	0.000	0.000	0.000	0.000
207	B	213	GLY	0	-0.004	0.000	38.543	-0.075	-0.075	0.000	0.000	0.000	0.000
208	B	214	THR	0	-0.008	-0.017	35.527	-0.086	-0.086	0.000	0.000	0.000	0.000
209	B	215	LEU	0	-0.011	-0.019	31.953	-0.141	-0.141	0.000	0.000	0.000	0.000
210	B	216	ARG	1	0.780	0.885	34.576	8.365	8.365	0.000	0.000	0.000	0.000
211	B	217	GLU	-1	-0.840	-0.917	36.838	-7.927	-7.927	0.000	0.000	0.000	0.000
212	B	218	LEU	0	-0.046	-0.017	31.934	-0.097	-0.097	0.000	0.000	0.000	0.000
213	B	219	GLN	0	-0.013	-0.009	30.282	-0.467	-0.467	0.000	0.000	0.000	0.000
214	B	220	ASP	-1	-0.830	-0.888	33.566	-8.233	-8.233	0.000	0.000	0.000	0.000
215	B	221	THR	0	-0.087	-0.061	34.542	0.070	0.070	0.000	0.000	0.000	0.000
216	B	222	LEU	0	-0.010	-0.003	28.789	-0.091	-0.091	0.000	0.000	0.000	0.000
217	B	223	GLU	-1	-0.803	-0.909	32.171	-9.388	-9.388	0.000	0.000	0.000	0.000
218	B	224	ALA	0	-0.019	0.000	33.754	0.078	0.078	0.000	0.000	0.000	0.000
219	B	225	ALA	0	-0.067	-0.043	32.855	0.209	0.209	0.000	0.000	0.000	0.000
220	B	226	GLY	0	0.079	0.033	30.107	-0.044	-0.044	0.000	0.000	0.000	0.000
221	B	227	ASP	-1	-0.866	-0.930	30.454	-9.871	-9.871	0.000	0.000	0.000	0.000
222	B	228	LYS	1	0.845	0.921	32.336	8.528	8.528	0.000	0.000	0.000	0.000
223	B	229	LEU	0	-0.032	-0.015	28.825	0.059	0.059	0.000	0.000	0.000	0.000
224	B	230	GLN	0	0.058	0.009	24.747	-0.119	-0.119	0.000	0.000	0.000	0.000
225	B	231	ALA	0	0.000	0.000	28.962	-0.154	-0.154	0.000	0.000	0.000	0.000
226	B	232	ASN	0	-0.043	-0.024	31.475	0.208	0.208	0.000	0.000	0.000	0.000
227	B	233	LEU	0	-0.009	-0.004	24.597	-0.083	-0.083	0.000	0.000	0.000	0.000
228	B	234	LEU	0	-0.037	-0.009	27.357	-0.241	-0.241	0.000	0.000	0.000	0.000
229	B	235	ARG	1	0.806	0.876	28.825	8.802	8.802	0.000	0.000	0.000	0.000
230	B	236	ILE	0	-0.017	0.002	26.807	0.055	0.055	0.000	0.000	0.000	0.000
231	B	237	GLN	0	0.015	0.028	24.392	-0.474	-0.474	0.000	0.000	0.000	0.000
232	B	238	ASP	-1	-0.898	-0.960	26.828	-10.269	-10.269	0.000	0.000	0.000	0.000
233	B	239	ALA	0	-0.037	-0.026	30.276	0.100	0.100	0.000	0.000	0.000	0.000
234	B	240	THR	0	-0.057	-0.045	24.970	0.051	0.051	0.000	0.000	0.000	0.000
235	B	241	MET	0	-0.044	-0.015	27.704	-0.185	-0.185	0.000	0.000	0.000	0.000
236	B	242	THR	0	-0.051	-0.002	29.049	0.297	0.297	0.000	0.000	0.000	0.000
237	B	243	HIS	0	-0.073	-0.040	29.730	0.314	0.314	0.000	0.000	0.000	0.000
238	B	244	ASP	-1	-0.840	-0.928	25.464	-12.376	-12.376	0.000	0.000	0.000	0.000
239	B	245	ASP	-1	-0.968	-0.970	24.554	-12.576	-12.576	0.000	0.000	0.000	0.000
240	B	246	LEU	0	0.011	-0.007	24.765	-0.019	-0.019	0.000	0.000	0.000	0.000
241	B	247	HIS	0	0.004	0.001	19.577	-0.799	-0.799	0.000	0.000	0.000	0.000
242	B	248	PHE	0	-0.080	-0.038	19.331	-0.708	-0.708	0.000	0.000	0.000	0.000
243	B	249	VAL	0	0.009	-0.001	20.388	-0.225	-0.225	0.000	0.000	0.000	0.000
244	B	250	ASP	-1	-0.856	-0.926	21.262	-13.637	-13.637	0.000	0.000	0.000	0.000
245	B	251	ARG	1	0.906	0.939	15.888	17.209	17.209	0.000	0.000	0.000	0.000
246	B	252	LEU	0	-0.031	0.001	18.007	-0.526	-0.526	0.000	0.000	0.000	0.000
247	B	253	VAL	0	0.035	0.014	19.820	0.016	0.016	0.000	0.000	0.000	0.000
248	B	254	PHE	0	-0.001	0.014	15.099	-0.053	-0.053	0.000	0.000	0.000	0.000
249	B	255	ASP	-1	-0.905	-0.953	14.515	-20.375	-20.375	0.000	0.000	0.000	0.000
250	B	256	LEU	0	-0.048	-0.022	17.707	0.205	0.205	0.000	0.000	0.000	0.000
251	B	257	GLN	0	-0.015	-0.016	21.178	-0.097	-0.097	0.000	0.000	0.000	0.000
252	B	258	SER	0	-0.027	-0.014	17.350	0.047	0.047	0.000	0.000	0.000	0.000
253	B	259	LYS	1	0.799	0.882	17.516	16.227	16.227	0.000	0.000	0.000	0.000
254	B	260	LEU	0	0.007	0.012	19.988	0.379	0.379	0.000	0.000	0.000	0.000
255	B	261	ASP	-1	-0.843	-0.921	22.029	-12.394	-12.394	0.000	0.000	0.000	0.000
256	B	262	ARG	1	0.906	0.955	17.499	16.101	16.101	0.000	0.000	0.000	0.000
257	B	263	ILE	0	-0.012	-0.001	21.421	0.144	0.144	0.000	0.000	0.000	0.000
258	B	264	ILE	0	0.027	0.018	24.061	0.373	0.373	0.000	0.000	0.000	0.000
259	B	265	SER	0	-0.017	-0.002	23.390	0.271	0.271	0.000	0.000	0.000	0.000
260	B	266	TRP	0	-0.144	-0.075	23.087	0.117	0.117	0.000	0.000	0.000	0.000
261	B	267	GLY	0	0.067	0.032	25.127	0.295	0.295	0.000	0.000	0.000	0.000
262	B	268	GLN	0	-0.016	0.005	28.514	0.513	0.513	0.000	0.000	0.000	0.000
263	B	269	GLN	0	0.012	0.004	24.201	-0.037	-0.037	0.000	0.000	0.000	0.000
264	B	270	SER	0	-0.031	-0.027	28.511	0.255	0.255	0.000	0.000	0.000	0.000
265	B	271	ILE	0	0.037	0.019	29.793	0.311	0.311	0.000	0.000	0.000	0.000
266	B	272	ASP	-1	-0.908	-0.947	31.255	-9.441	-9.441	0.000	0.000	0.000	0.000
267	B	273	LEU	0	-0.067	-0.040	27.050	0.171	0.171	0.000	0.000	0.000	0.000
268	B	274	TRP	0	-0.032	0.004	31.776	0.068	0.068	0.000	0.000	0.000	0.000
269	B	275	ILE	0	0.000	-0.005	34.572	0.302	0.302	0.000	0.000	0.000	0.000
270	B	276	GLY	0	-0.050	-0.027	34.820	0.228	0.228	0.000	0.000	0.000	0.000
271	B	277	TYR	0	-0.014	-0.010	34.813	0.122	0.122	0.000	0.000	0.000	0.000
272	B	278	ASP	-1	-0.787	-0.893	36.616	-7.384	-7.384	0.000	0.000	0.000	0.000
273	B	279	ARG	1	0.948	0.974	37.534	8.411	8.411	0.000	0.000	0.000	0.000
274	B	280	HIS	0	-0.044	-0.020	38.522	0.227	0.227	0.000	0.000	0.000	0.000
275	B	281	VAL	0	0.029	0.020	39.802	0.198	0.198	0.000	0.000	0.000	0.000
276	B	282	HIS	0	0.016	-0.010	42.230	0.324	0.324	0.000	0.000	0.000	0.000
277	B	283	LYS	1	0.885	0.951	42.407	7.685	7.685	0.000	0.000	0.000	0.000
278	B	284	PHE	0	0.010	0.010	43.006	0.157	0.157	0.000	0.000	0.000	0.000
279	B	285	ILE	0	0.062	0.030	45.030	0.149	0.149	0.000	0.000	0.000	0.000
280	B	286	ARG	1	0.914	0.957	45.872	6.931	6.931	0.000	0.000	0.000	0.000
281	B	287	THR	0	-0.076	-0.045	47.310	0.114	0.114	0.000	0.000	0.000	0.000
282	B	288	ALA	0	-0.029	-0.016	47.502	0.101	0.101	0.000	0.000	0.000	0.000
283	B	289	ILE	0	-0.016	-0.002	47.744	0.105	0.105	0.000	0.000	0.000	0.000
284	B	290	ASP	-1	-0.859	-0.938	51.402	-5.963	-5.963	0.000	0.000	0.000	0.000
285	B	291	MET	0	-0.032	-0.016	53.359	0.168	0.168	0.000	0.000	0.000	0.000
286	B	292	ASP	-1	-0.769	-0.869	53.433	-5.809	-5.809	0.000	0.000	0.000	0.000
287	B	293	LYS	1	0.890	0.963	54.503	5.831	5.831	0.000	0.000	0.000	0.000
288	B	294	ASN	0	-0.028	-0.033	56.362	-0.035	-0.035	0.000	0.000	0.000	0.000
289	B	295	ARG	1	0.796	0.899	47.321	6.635	6.635	0.000	0.000	0.000	0.000
290	B	296	VAL	0	0.069	0.038	54.454	-0.036	-0.036	0.000	0.000	0.000	0.000
291	B	297	PHE	0	-0.027	-0.015	52.152	0.044	0.044	0.000	0.000	0.000	0.000
292	B	298	ALA	0	0.042	0.010	50.486	-0.040	-0.040	0.000	0.000	0.000	0.000
293	B	299	GLN	0	-0.061	-0.035	51.872	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	300	ARG	1	0.917	0.945	53.928	5.461	5.461	0.000	0.000	0.000	0.000
295	B	301	LEU	0	-0.002	0.016	49.288	0.008	0.008	0.000	0.000	0.000	0.000
296	B	302	ARG	1	0.979	0.974	48.428	6.467	6.467	0.000	0.000	0.000	0.000
297	B	303	GLN	0	-0.029	-0.018	51.145	0.004	0.004	0.000	0.000	0.000	0.000
298	B	304	SER	0	0.007	0.008	53.678	0.024	0.024	0.000	0.000	0.000	0.000
299	B	305	VAL	0	-0.015	-0.007	47.874	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	306	GLN	0	-0.028	-0.003	51.299	-0.141	-0.141	0.000	0.000	0.000	0.000
301	B	307	THR	0	0.006	-0.015	52.959	0.012	0.012	0.000	0.000	0.000	0.000
302	B	308	TYR	0	-0.062	-0.025	52.866	0.072	0.072	0.000	0.000	0.000	0.000
303	B	309	PHE	0	-0.016	-0.035	50.000	0.021	0.021	0.000	0.000	0.000	0.000
304	B	310	ASP	-1	-0.945	-0.953	55.885	-5.506	-5.506	0.000	0.000	0.000	0.000
305	B	311	GLU	-1	-0.974	-0.984	59.070	-4.991	-4.991	0.000	0.000	0.000	0.000
306	B	312	PRO	0	-0.036	0.000	55.964	-0.043	-0.043	0.000	0.000	0.000	0.000
307	B	313	TRP	0	-0.021	-0.004	55.886	0.077	0.077	0.000	0.000	0.000	0.000
308	B	314	ALA	0	0.015	0.003	54.756	-0.141	-0.141	0.000	0.000	0.000	0.000
309	B	315	LEU	0	-0.007	0.003	52.474	0.105	0.105	0.000	0.000	0.000	0.000
310	B	316	THR	0	-0.001	0.000	55.177	-0.063	-0.063	0.000	0.000	0.000	0.000
311	B	317	TYR	0	-0.024	-0.014	51.543	-0.041	-0.041	0.000	0.000	0.000	0.000
312	B	318	ALA	0	-0.007	-0.001	55.454	0.065	0.065	0.000	0.000	0.000	0.000
313	B	319	ASN	0	-0.012	-0.020	52.478	-0.234	-0.234	0.000	0.000	0.000	0.000
314	B	320	ALA	0	-0.001	0.006	55.040	0.078	0.078	0.000	0.000	0.000	0.000
315	B	321	ASP	-1	-0.893	-0.935	54.583	-5.587	-5.587	0.000	0.000	0.000	0.000
316	B	322	ARG	1	0.906	0.940	45.930	6.568	6.568	0.000	0.000	0.000	0.000
317	B	323	LEU	0	0.004	0.004	53.629	0.075	0.075	0.000	0.000	0.000	0.000
318	B	324	LEU	0	-0.033	-0.015	53.395	-0.117	-0.117	0.000	0.000	0.000	0.000
319	B	325	ASP	-1	-0.870	-0.922	52.371	-5.736	-5.736	0.000	0.000	0.000	0.000
320	B	326	MET	0	-0.099	-0.061	54.098	0.039	0.039	0.000	0.000	0.000	0.000
321	B	327	ARG	0	0.018	0.018	48.024	0.196	0.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:THR)