FMO DATABASE

FMODB ID: Q4VRY

Calculation Name: 4H0A-B-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4H0A

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4775156.000397
FMO2-HF: Nuclear repulsion	4653416.810738
FMO2-HF: Total energy	-121739.189659
FMO2-MP2: Total energy	-122099.143846

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:25:PRO)

Summations of interaction energy for fragment #1(B:25: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.
-79.54	-76.821	0.109	-1.227	-1.601	-0.007

Interaction energy analysis for fragmet #1(B:25:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.917

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	27	LEU	0	0.068	0.033	3.050	-5.031	-2.412	0.110	-1.223	-1.506	-0.007
4	B	28	LYS	1	1.027	1.025	5.395	28.779	28.879	-0.001	-0.004	-0.095	0.000
5	B	29	PHE	0	-0.021	-0.006	8.719	-2.942	-2.942	0.000	0.000	0.000	0.000
6	B	30	ASP	-1	-0.895	-0.935	11.258	-25.831	-25.831	0.000	0.000	0.000	0.000
7	B	31	VAL	0	0.007	0.004	13.926	0.634	0.634	0.000	0.000	0.000	0.000
8	B	32	LEU	0	-0.010	0.003	17.373	0.016	0.016	0.000	0.000	0.000	0.000
9	B	33	GLU	-1	-0.855	-0.951	20.079	-13.047	-13.047	0.000	0.000	0.000	0.000
10	B	34	ASN	0	-0.031	-0.029	23.517	-0.041	-0.041	0.000	0.000	0.000	0.000
11	B	35	PRO	0	0.008	-0.002	26.260	0.005	0.005	0.000	0.000	0.000	0.000
12	B	36	ASN	0	-0.091	-0.051	27.835	-0.058	-0.058	0.000	0.000	0.000	0.000
13	B	37	LYS	0	0.062	0.077	26.090	1.182	1.182	0.000	0.000	0.000	0.000
14	B	54	ALA	1	0.769	0.867	51.696	6.079	6.079	0.000	0.000	0.000	0.000
15	B	55	GLU	-1	-0.775	-0.877	49.607	-6.119	-6.119	0.000	0.000	0.000	0.000
16	B	56	ASN	0	0.035	0.018	45.485	0.070	0.070	0.000	0.000	0.000	0.000
17	B	57	PRO	0	-0.005	0.003	49.259	0.033	0.033	0.000	0.000	0.000	0.000
18	B	58	LYS	1	1.006	0.998	49.639	5.690	5.690	0.000	0.000	0.000	0.000
19	B	59	PRO	0	0.009	0.008	46.874	0.089	0.089	0.000	0.000	0.000	0.000
20	B	60	LYS	1	0.942	0.961	49.445	5.897	5.897	0.000	0.000	0.000	0.000
21	B	61	GLU	-1	-0.886	-0.928	48.466	-6.311	-6.311	0.000	0.000	0.000	0.000
22	B	62	GLY	0	0.029	0.014	46.178	-0.097	-0.097	0.000	0.000	0.000	0.000
23	B	63	VAL	0	0.045	0.017	41.512	0.132	0.132	0.000	0.000	0.000	0.000
24	B	64	GLY	0	0.043	0.031	44.993	0.021	0.021	0.000	0.000	0.000	0.000
25	B	65	THR	0	-0.115	-0.060	46.023	0.147	0.147	0.000	0.000	0.000	0.000
26	B	66	TRP	0	-0.029	-0.032	43.723	0.134	0.134	0.000	0.000	0.000	0.000
27	B	67	VAL	0	0.018	0.011	45.157	0.043	0.043	0.000	0.000	0.000	0.000
28	B	68	GLY	0	0.018	0.020	48.028	0.107	0.107	0.000	0.000	0.000	0.000
29	B	69	LYS	1	0.843	0.931	50.612	6.254	6.254	0.000	0.000	0.000	0.000
30	B	70	ASP	-1	-0.747	-0.858	50.922	-6.059	-6.059	0.000	0.000	0.000	0.000
31	B	71	ILE	0	0.052	0.017	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	72	LYS	1	0.838	0.901	50.204	5.751	5.751	0.000	0.000	0.000	0.000
33	B	73	VAL	0	-0.039	-0.004	52.188	0.050	0.050	0.000	0.000	0.000	0.000
34	B	74	LEU	0	-0.023	-0.010	45.990	0.013	0.013	0.000	0.000	0.000	0.000
35	B	75	THR	0	-0.019	-0.014	49.628	-0.057	-0.057	0.000	0.000	0.000	0.000
36	B	76	SER	0	-0.045	-0.032	50.723	0.079	0.079	0.000	0.000	0.000	0.000
37	B	77	LYS	1	0.847	0.943	48.980	6.348	6.348	0.000	0.000	0.000	0.000
38	B	78	PHE	0	-0.024	-0.025	46.128	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	79	GLY	0	0.047	0.047	48.606	-0.036	-0.036	0.000	0.000	0.000	0.000
40	B	80	GLN	0	-0.037	-0.042	48.073	0.028	0.028	0.000	0.000	0.000	0.000
41	B	81	ALA	0	0.003	0.010	43.768	-0.068	-0.068	0.000	0.000	0.000	0.000
42	B	82	ASP	-1	-0.872	-0.933	40.369	-7.607	-7.607	0.000	0.000	0.000	0.000
43	B	83	ARG	1	0.779	0.848	34.075	8.926	8.926	0.000	0.000	0.000	0.000
44	B	84	VAL	0	-0.015	-0.005	40.626	0.004	0.004	0.000	0.000	0.000	0.000
45	B	85	TYR	0	-0.006	0.009	36.201	-0.087	-0.087	0.000	0.000	0.000	0.000
46	B	86	PRO	0	0.005	0.010	40.960	0.025	0.025	0.000	0.000	0.000	0.000
47	B	87	PHE	0	-0.039	-0.033	37.506	-0.255	-0.255	0.000	0.000	0.000	0.000
48	B	88	ARG	1	0.959	0.979	34.381	9.130	9.130	0.000	0.000	0.000	0.000
49	B	89	ASP	-1	-0.757	-0.870	39.747	-7.872	-7.872	0.000	0.000	0.000	0.000
50	B	90	GLY	0	-0.037	-0.011	42.809	0.176	0.176	0.000	0.000	0.000	0.000
51	B	91	TYR	0	-0.066	-0.044	41.691	0.277	0.277	0.000	0.000	0.000	0.000
52	B	92	LYS	1	0.936	0.965	42.662	6.615	6.615	0.000	0.000	0.000	0.000
53	B	93	ASN	0	0.056	0.033	36.988	0.188	0.188	0.000	0.000	0.000	0.000
54	B	94	TYR	0	-0.009	-0.010	41.025	0.078	0.078	0.000	0.000	0.000	0.000
55	B	95	VAL	0	-0.028	-0.010	37.179	-0.063	-0.063	0.000	0.000	0.000	0.000
56	B	96	PHE	0	0.031	0.009	40.201	0.167	0.167	0.000	0.000	0.000	0.000
57	B	97	LYS	1	0.862	0.919	35.620	8.476	8.476	0.000	0.000	0.000	0.000
58	B	98	ASP	-1	-0.798	-0.887	39.576	-7.398	-7.398	0.000	0.000	0.000	0.000
59	B	99	LYS	1	0.886	0.939	37.568	7.750	7.750	0.000	0.000	0.000	0.000
60	B	100	ASN	0	-0.033	-0.016	37.075	-0.305	-0.305	0.000	0.000	0.000	0.000
61	B	101	SER	0	-0.076	-0.033	38.378	0.034	0.034	0.000	0.000	0.000	0.000
62	B	102	TYR	0	0.029	-0.011	33.978	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	103	TYR	0	0.017	-0.008	37.356	-0.041	-0.041	0.000	0.000	0.000	0.000
64	B	104	ILE	0	-0.017	0.001	33.930	0.026	0.026	0.000	0.000	0.000	0.000
65	B	105	VAL	0	-0.013	-0.004	38.493	0.009	0.009	0.000	0.000	0.000	0.000
66	B	106	SER	0	0.004	-0.002	39.748	-0.026	-0.026	0.000	0.000	0.000	0.000
67	B	107	THR	0	-0.057	-0.039	42.251	0.185	0.185	0.000	0.000	0.000	0.000
68	B	108	LYS	1	0.923	0.956	45.042	6.974	6.974	0.000	0.000	0.000	0.000
69	B	109	ARG	1	0.946	0.971	47.764	6.364	6.364	0.000	0.000	0.000	0.000
70	B	110	GLU	-1	-0.862	-0.922	50.109	-5.863	-5.863	0.000	0.000	0.000	0.000
71	B	111	GLU	-1	-0.915	-0.943	49.978	-6.256	-6.256	0.000	0.000	0.000	0.000
72	B	112	ILE	0	-0.037	-0.019	45.378	-0.170	-0.170	0.000	0.000	0.000	0.000
73	B	113	VAL	0	0.011	-0.003	43.627	0.077	0.077	0.000	0.000	0.000	0.000
74	B	114	SER	0	0.031	0.002	39.375	-0.108	-0.108	0.000	0.000	0.000	0.000
75	B	115	VAL	0	-0.010	-0.013	40.887	0.098	0.098	0.000	0.000	0.000	0.000
76	B	116	TYR	0	-0.003	0.012	31.413	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	117	ALA	0	0.006	-0.008	37.265	0.110	0.110	0.000	0.000	0.000	0.000
78	B	118	THR	0	-0.001	-0.025	32.559	-0.198	-0.198	0.000	0.000	0.000	0.000
79	B	119	GLY	0	0.070	0.043	34.600	0.190	0.190	0.000	0.000	0.000	0.000
80	B	120	GLU	-1	-0.867	-0.955	33.995	-8.877	-8.877	0.000	0.000	0.000	0.000
81	B	121	LYS	1	0.874	0.935	37.525	7.191	7.191	0.000	0.000	0.000	0.000
82	B	122	VAL	0	0.028	0.030	38.340	0.188	0.188	0.000	0.000	0.000	0.000
83	B	123	ASN	0	-0.092	-0.053	41.281	-0.086	-0.086	0.000	0.000	0.000	0.000
84	B	124	VAL	0	0.022	0.002	39.151	0.063	0.063	0.000	0.000	0.000	0.000
85	B	125	SER	0	0.015	0.009	42.427	-0.058	-0.058	0.000	0.000	0.000	0.000
86	B	126	PRO	0	-0.038	-0.031	44.691	0.064	0.064	0.000	0.000	0.000	0.000
87	B	127	LEU	0	0.011	0.027	39.173	-0.014	-0.014	0.000	0.000	0.000	0.000
88	B	128	LYS	1	0.929	0.946	40.093	7.240	7.240	0.000	0.000	0.000	0.000
89	B	129	ILE	0	0.041	0.025	34.546	-0.142	-0.142	0.000	0.000	0.000	0.000
90	B	130	GLY	0	-0.014	-0.006	34.147	0.152	0.152	0.000	0.000	0.000	0.000
91	B	131	GLN	0	-0.034	-0.017	35.225	0.013	0.013	0.000	0.000	0.000	0.000
92	B	132	HIS	0	-0.010	-0.009	34.749	-0.518	-0.518	0.000	0.000	0.000	0.000
93	B	133	SER	0	0.006	-0.021	32.809	0.223	0.223	0.000	0.000	0.000	0.000
94	B	134	ALA	0	-0.007	-0.014	35.223	0.159	0.159	0.000	0.000	0.000	0.000
95	B	135	GLU	-1	-0.873	-0.949	37.034	-7.709	-7.709	0.000	0.000	0.000	0.000
96	B	136	ILE	0	-0.023	-0.001	36.826	0.215	0.215	0.000	0.000	0.000	0.000
97	B	137	PHE	0	0.023	0.003	35.453	0.196	0.196	0.000	0.000	0.000	0.000
98	B	138	ASN	0	-0.034	0.004	41.269	0.046	0.046	0.000	0.000	0.000	0.000
99	B	139	HIS	0	-0.037	-0.017	44.056	0.217	0.217	0.000	0.000	0.000	0.000
100	B	140	THR	0	-0.060	-0.024	43.028	0.168	0.168	0.000	0.000	0.000	0.000
101	B	141	SER	0	-0.057	-0.027	44.218	-0.139	-0.139	0.000	0.000	0.000	0.000
102	B	142	ILE	0	0.036	0.004	39.165	-0.044	-0.044	0.000	0.000	0.000	0.000
103	B	143	ASN	0	-0.033	-0.016	42.289	0.148	0.148	0.000	0.000	0.000	0.000
104	B	144	PRO	0	0.020	-0.004	38.947	-0.113	-0.113	0.000	0.000	0.000	0.000
105	B	145	GLU	-1	-0.856	-0.907	38.785	-7.915	-7.915	0.000	0.000	0.000	0.000
106	B	146	PRO	0	-0.100	-0.037	39.454	0.280	0.280	0.000	0.000	0.000	0.000
107	B	147	SER	0	-0.002	-0.030	42.079	-0.046	-0.046	0.000	0.000	0.000	0.000
108	B	148	PHE	0	-0.072	-0.041	41.881	0.216	0.216	0.000	0.000	0.000	0.000
109	B	149	LYS	1	0.928	0.960	47.112	6.205	6.205	0.000	0.000	0.000	0.000
110	B	150	VAL	0	-0.001	0.006	45.467	0.053	0.053	0.000	0.000	0.000	0.000
111	B	151	ASP	-1	-0.898	-0.948	48.664	-6.142	-6.142	0.000	0.000	0.000	0.000
112	B	152	GLY	0	0.005	0.012	51.811	0.023	0.023	0.000	0.000	0.000	0.000
113	B	153	LYS	1	0.868	0.932	43.188	7.439	7.439	0.000	0.000	0.000	0.000
114	B	154	LYS	1	0.793	0.880	45.658	7.012	7.012	0.000	0.000	0.000	0.000
115	B	155	TYR	0	-0.027	-0.053	41.579	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	156	GLU	-1	-0.743	-0.841	41.829	-7.078	-7.078	0.000	0.000	0.000	0.000
117	B	157	PHE	0	-0.035	-0.011	36.756	-0.057	-0.057	0.000	0.000	0.000	0.000
118	B	158	GLU	-1	-0.824	-0.919	35.066	-8.206	-8.206	0.000	0.000	0.000	0.000
119	B	159	LEU	0	-0.074	-0.031	34.043	-0.297	-0.297	0.000	0.000	0.000	0.000
120	B	160	SER	0	0.029	-0.007	29.656	-0.045	-0.045	0.000	0.000	0.000	0.000
121	B	161	ASP	-1	-0.896	-0.972	29.554	-9.949	-9.949	0.000	0.000	0.000	0.000
122	B	162	GLU	-1	-0.920	-0.963	24.473	-12.734	-12.734	0.000	0.000	0.000	0.000
123	B	163	ASP	-1	-0.771	-0.852	28.519	-10.362	-10.362	0.000	0.000	0.000	0.000
124	B	164	LEU	0	0.011	-0.004	31.279	0.234	0.234	0.000	0.000	0.000	0.000
125	B	165	LYS	1	0.876	0.952	29.933	10.178	10.178	0.000	0.000	0.000	0.000
126	B	166	THR	0	-0.072	-0.039	27.002	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	167	GLN	0	0.021	0.008	30.049	0.029	0.029	0.000	0.000	0.000	0.000
128	B	168	THR	0	-0.012	0.020	31.862	0.184	0.184	0.000	0.000	0.000	0.000
129	B	169	LEU	0	0.013	0.020	35.318	0.161	0.161	0.000	0.000	0.000	0.000
130	B	170	ILE	0	-0.030	-0.014	38.110	0.144	0.144	0.000	0.000	0.000	0.000
131	B	171	LYS	1	0.932	0.981	41.545	6.591	6.591	0.000	0.000	0.000	0.000
132	B	172	TYR	0	0.025	-0.003	42.157	0.109	0.109	0.000	0.000	0.000	0.000
133	B	173	GLY	0	-0.017	-0.012	47.416	0.061	0.061	0.000	0.000	0.000	0.000
134	B	174	ASP	-1	-0.927	-0.966	49.943	-6.132	-6.132	0.000	0.000	0.000	0.000
135	B	175	ILE	0	-0.063	-0.019	46.024	-0.075	-0.075	0.000	0.000	0.000	0.000
136	B	176	TYR	0	0.044	0.004	41.793	0.098	0.098	0.000	0.000	0.000	0.000
137	B	177	ALA	0	-0.020	-0.016	40.307	0.029	0.029	0.000	0.000	0.000	0.000
138	B	178	GLN	0	0.075	0.054	33.666	0.073	0.073	0.000	0.000	0.000	0.000
139	B	179	VAL	0	-0.021	-0.026	35.184	0.035	0.035	0.000	0.000	0.000	0.000
140	B	180	TYR	0	0.012	0.018	30.241	-0.076	-0.076	0.000	0.000	0.000	0.000
141	B	181	SER	0	-0.007	-0.018	30.356	0.268	0.268	0.000	0.000	0.000	0.000
142	B	182	ASP	-1	-0.751	-0.831	24.910	-12.804	-12.804	0.000	0.000	0.000	0.000
143	B	183	GLN	0	0.053	0.027	21.963	0.691	0.691	0.000	0.000	0.000	0.000
144	B	184	GLN	0	-0.039	-0.016	21.461	0.236	0.236	0.000	0.000	0.000	0.000
145	B	185	SER	0	-0.075	-0.069	24.685	0.426	0.426	0.000	0.000	0.000	0.000
146	B	186	LYS	1	0.974	0.996	27.849	11.305	11.305	0.000	0.000	0.000	0.000
147	B	187	LYS	1	0.963	1.003	30.074	9.690	9.690	0.000	0.000	0.000	0.000
148	B	188	VAL	0	0.013	0.018	31.017	-0.333	-0.333	0.000	0.000	0.000	0.000
149	B	189	LEU	0	-0.008	-0.006	27.136	0.071	0.071	0.000	0.000	0.000	0.000
150	B	190	SER	0	-0.012	-0.007	31.477	0.075	0.075	0.000	0.000	0.000	0.000
151	B	191	VAL	0	0.001	0.007	33.897	-0.046	-0.046	0.000	0.000	0.000	0.000
152	B	192	ARG	1	0.789	0.886	33.269	9.251	9.251	0.000	0.000	0.000	0.000
153	B	193	PHE	0	0.009	0.017	37.831	0.054	0.054	0.000	0.000	0.000	0.000
154	B	194	LEU	0	-0.022	-0.012	38.705	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	195	THR	0	0.037	0.014	42.605	0.037	0.037	0.000	0.000	0.000	0.000
156	B	196	LYS	1	0.855	0.907	43.380	6.422	6.422	0.000	0.000	0.000	0.000
157	B	197	GLU	-1	-0.788	-0.894	43.672	-6.844	-6.844	0.000	0.000	0.000	0.000
158	B	198	MET	0	-0.034	-0.002	39.219	-0.091	-0.091	0.000	0.000	0.000	0.000
159	B	199	LEU	0	-0.017	-0.021	38.034	-0.218	-0.218	0.000	0.000	0.000	0.000
160	B	200	ALA	0	-0.004	-0.001	38.866	-0.208	-0.208	0.000	0.000	0.000	0.000
161	B	201	ASP	-1	-0.856	-0.906	39.454	-8.127	-8.127	0.000	0.000	0.000	0.000
162	B	202	ILE	0	-0.052	-0.048	34.367	-0.191	-0.191	0.000	0.000	0.000	0.000
163	B	203	GLU	-1	-0.810	-0.857	34.682	-9.206	-9.206	0.000	0.000	0.000	0.000
164	B	204	PRO	0	-0.033	-0.017	32.570	-0.256	-0.256	0.000	0.000	0.000	0.000
165	B	205	TYR	0	-0.005	-0.028	31.922	-0.115	-0.115	0.000	0.000	0.000	0.000
166	B	206	GLN	0	0.005	0.009	31.052	0.296	0.296	0.000	0.000	0.000	0.000
167	B	207	LEU	0	-0.036	-0.013	33.678	0.307	0.307	0.000	0.000	0.000	0.000
168	B	208	ASN	0	0.040	0.020	36.814	-0.107	-0.107	0.000	0.000	0.000	0.000
169	B	209	SER	0	-0.013	-0.008	39.078	0.127	0.127	0.000	0.000	0.000	0.000
170	B	210	ASN	0	-0.076	-0.044	40.046	0.083	0.083	0.000	0.000	0.000	0.000
171	B	211	SER	0	-0.021	-0.003	41.078	0.214	0.214	0.000	0.000	0.000	0.000
172	B	212	THR	0	-0.043	-0.035	40.846	-0.010	-0.010	0.000	0.000	0.000	0.000
173	B	213	SER	0	0.002	-0.014	36.995	0.137	0.137	0.000	0.000	0.000	0.000
174	B	214	GLU	-1	-0.865	-0.900	39.201	-7.365	-7.365	0.000	0.000	0.000	0.000
175	B	215	GLU	-1	-0.953	-0.967	39.112	-7.633	-7.633	0.000	0.000	0.000	0.000
176	B	216	HIS	1	0.826	0.905	37.400	8.468	8.468	0.000	0.000	0.000	0.000
177	B	217	ASN	0	0.000	0.005	39.766	-0.176	-0.176	0.000	0.000	0.000	0.000
178	B	218	LYS	1	0.923	0.949	37.378	8.010	8.010	0.000	0.000	0.000	0.000
179	B	219	ARG	1	0.888	0.932	30.954	10.046	10.046	0.000	0.000	0.000	0.000
180	B	220	PRO	0	-0.003	0.021	37.331	0.014	0.014	0.000	0.000	0.000	0.000
181	B	221	VAL	0	0.027	0.009	36.837	-0.244	-0.244	0.000	0.000	0.000	0.000
182	B	222	GLU	-1	-0.838	-0.935	36.090	-7.939	-7.939	0.000	0.000	0.000	0.000
183	B	223	GLN	0	0.070	0.030	33.963	0.028	0.028	0.000	0.000	0.000	0.000
184	B	224	ASN	0	0.029	0.011	30.635	-0.054	-0.054	0.000	0.000	0.000	0.000
185	B	225	PRO	0	0.047	0.030	30.813	-0.305	-0.305	0.000	0.000	0.000	0.000
186	B	226	ASN	0	0.006	-0.011	31.967	-0.100	-0.100	0.000	0.000	0.000	0.000
187	B	227	GLN	0	0.007	0.021	29.806	-0.180	-0.180	0.000	0.000	0.000	0.000
188	B	228	LEU	0	0.037	0.031	25.374	-0.183	-0.183	0.000	0.000	0.000	0.000
189	B	229	ILE	0	-0.016	-0.009	28.371	-0.190	-0.190	0.000	0.000	0.000	0.000
190	B	230	SER	0	0.018	0.009	30.767	0.050	0.050	0.000	0.000	0.000	0.000
191	B	231	LEU	0	0.022	0.034	23.365	-0.036	-0.036	0.000	0.000	0.000	0.000
192	B	232	TYR	0	0.044	0.020	23.999	-0.420	-0.420	0.000	0.000	0.000	0.000
193	B	233	GLU	-1	-0.786	-0.850	27.429	-9.114	-9.114	0.000	0.000	0.000	0.000
194	B	234	VAL	0	0.031	0.013	28.339	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	235	THR	0	-0.004	-0.010	23.014	-0.314	-0.314	0.000	0.000	0.000	0.000
196	B	236	ASN	0	-0.019	-0.019	25.698	-0.530	-0.530	0.000	0.000	0.000	0.000
197	B	237	GLU	-1	-0.872	-0.926	27.839	-9.231	-9.231	0.000	0.000	0.000	0.000
198	B	238	MET	0	-0.025	-0.016	25.941	0.062	0.062	0.000	0.000	0.000	0.000
199	B	239	ARG	1	0.780	0.892	20.827	13.278	13.278	0.000	0.000	0.000	0.000
200	B	240	LYS	1	0.849	0.926	26.415	9.292	9.292	0.000	0.000	0.000	0.000
201	B	241	LEU	0	0.007	0.010	29.553	0.103	0.103	0.000	0.000	0.000	0.000
202	B	242	LYS	1	0.800	0.903	24.888	12.004	12.004	0.000	0.000	0.000	0.000
203	B	243	GLY	0	-0.004	0.007	27.166	-0.194	-0.194	0.000	0.000	0.000	0.000
204	B	244	LEU	0	-0.063	-0.014	22.542	-0.066	-0.066	0.000	0.000	0.000	0.000
205	B	245	LYS	1	0.973	0.979	25.909	11.353	11.353	0.000	0.000	0.000	0.000
206	B	246	PRO	0	-0.006	0.006	25.663	-0.445	-0.445	0.000	0.000	0.000	0.000
207	B	247	LEU	0	-0.002	0.005	21.263	0.043	0.043	0.000	0.000	0.000	0.000
208	B	248	LYS	1	0.959	0.964	25.080	10.970	10.970	0.000	0.000	0.000	0.000
209	B	249	ILE	0	0.007	0.006	24.823	-0.422	-0.422	0.000	0.000	0.000	0.000
210	B	250	ASN	0	-0.013	-0.015	23.120	0.393	0.393	0.000	0.000	0.000	0.000
211	B	251	SER	0	-0.003	-0.014	24.674	-0.151	-0.151	0.000	0.000	0.000	0.000
212	B	252	ASP	-1	-0.844	-0.915	23.068	-11.791	-11.791	0.000	0.000	0.000	0.000
213	B	253	LEU	0	-0.002	0.002	18.270	-0.450	-0.450	0.000	0.000	0.000	0.000
214	B	254	ALA	0	-0.010	0.000	20.866	-0.395	-0.395	0.000	0.000	0.000	0.000
215	B	255	HIS	0	0.001	0.007	23.443	-0.033	-0.033	0.000	0.000	0.000	0.000
216	B	256	ILE	0	-0.003	0.001	17.202	-0.125	-0.125	0.000	0.000	0.000	0.000
217	B	257	ALA	0	0.011	0.001	19.134	-0.407	-0.407	0.000	0.000	0.000	0.000
218	B	258	SER	0	-0.061	-0.043	20.161	-0.065	-0.065	0.000	0.000	0.000	0.000
219	B	259	ASN	0	-0.041	-0.026	21.494	0.226	0.226	0.000	0.000	0.000	0.000
220	B	260	ASN	0	0.002	0.014	14.804	0.041	0.041	0.000	0.000	0.000	0.000
221	B	261	LEU	0	0.005	0.014	18.872	-0.287	-0.287	0.000	0.000	0.000	0.000
222	B	262	TYR	0	-0.010	-0.011	20.935	0.471	0.471	0.000	0.000	0.000	0.000
223	B	263	GLU	-1	-0.880	-0.938	18.774	-13.710	-13.710	0.000	0.000	0.000	0.000
224	B	264	ALA	0	0.032	0.022	17.983	0.131	0.131	0.000	0.000	0.000	0.000
225	B	265	THR	0	-0.009	-0.024	19.423	0.437	0.437	0.000	0.000	0.000	0.000
226	B	266	SER	0	-0.113	-0.038	23.043	0.680	0.680	0.000	0.000	0.000	0.000
227	B	267	ASN	0	-0.067	-0.028	21.259	0.422	0.422	0.000	0.000	0.000	0.000
228	B	268	GLY	0	0.022	0.011	19.024	-0.079	-0.079	0.000	0.000	0.000	0.000
229	B	269	SER	0	-0.049	-0.061	19.857	-0.355	-0.355	0.000	0.000	0.000	0.000
230	B	270	ASP	-1	-0.924	-0.922	20.100	-14.610	-14.610	0.000	0.000	0.000	0.000
231	B	271	SER	0	-0.044	-0.054	18.412	-0.108	-0.108	0.000	0.000	0.000	0.000
232	B	272	VAL	0	-0.101	-0.031	18.982	-0.415	-0.415	0.000	0.000	0.000	0.000
233	B	273	GLU	-1	-0.865	-0.903	13.528	-22.473	-22.473	0.000	0.000	0.000	0.000
234	B	274	PHE	0	0.078	0.009	13.425	1.043	1.043	0.000	0.000	0.000	0.000
235	B	275	THR	0	-0.034	-0.038	9.340	-2.330	-2.330	0.000	0.000	0.000	0.000
236	B	276	GLU	-1	-0.885	-0.949	5.339	-33.892	-33.892	0.000	0.000	0.000	0.000
237	B	277	ASP	-1	-0.895	-0.944	7.487	-31.828	-31.828	0.000	0.000	0.000	0.000
238	B	278	ALA	0	0.007	0.012	9.198	1.950	1.950	0.000	0.000	0.000	0.000
239	B	279	LEU	0	0.000	0.005	10.750	1.341	1.341	0.000	0.000	0.000	0.000
240	B	280	ARG	1	0.852	0.897	7.593	31.684	31.684	0.000	0.000	0.000	0.000
241	B	281	GLY	0	0.069	0.042	11.411	1.374	1.374	0.000	0.000	0.000	0.000
242	B	282	GLN	0	-0.050	-0.035	13.766	0.963	0.963	0.000	0.000	0.000	0.000
243	B	283	LEU	0	0.002	0.009	13.153	1.245	1.245	0.000	0.000	0.000	0.000
244	B	284	ASP	-1	-0.821	-0.896	13.983	-18.981	-18.981	0.000	0.000	0.000	0.000
245	B	285	LYS	1	0.914	0.963	16.766	14.928	14.928	0.000	0.000	0.000	0.000
246	B	286	ASN	0	-0.114	-0.073	19.285	1.379	1.379	0.000	0.000	0.000	0.000
247	B	287	HIS	0	-0.020	-0.004	20.396	0.338	0.338	0.000	0.000	0.000	0.000
248	B	288	VAL	0	-0.008	0.007	18.277	0.393	0.393	0.000	0.000	0.000	0.000
249	B	289	THR	0	0.001	-0.003	18.126	-0.670	-0.670	0.000	0.000	0.000	0.000
250	B	290	TYR	0	-0.053	-0.045	11.615	-0.422	-0.422	0.000	0.000	0.000	0.000
251	B	291	LYS	1	0.814	0.925	14.547	14.984	14.984	0.000	0.000	0.000	0.000
252	B	292	THR	0	-0.083	-0.080	11.126	-2.020	-2.020	0.000	0.000	0.000	0.000
253	B	293	THR	0	0.014	-0.007	11.012	1.311	1.311	0.000	0.000	0.000	0.000
254	B	294	ALA	0	-0.041	-0.017	10.697	-2.427	-2.427	0.000	0.000	0.000	0.000
255	B	295	GLN	0	-0.007	-0.003	12.078	0.865	0.865	0.000	0.000	0.000	0.000
256	B	296	ASN	0	-0.065	-0.023	13.615	-2.401	-2.401	0.000	0.000	0.000	0.000
257	B	297	VAL	0	0.018	0.003	15.800	0.668	0.668	0.000	0.000	0.000	0.000
258	B	298	GLY	0	-0.008	0.009	18.335	-0.314	-0.314	0.000	0.000	0.000	0.000
259	B	299	TYR	0	0.014	-0.011	21.598	0.249	0.249	0.000	0.000	0.000	0.000
260	B	300	ALA	0	0.042	0.026	23.838	0.057	0.057	0.000	0.000	0.000	0.000
261	B	301	PHE	0	-0.029	0.012	23.649	0.373	0.373	0.000	0.000	0.000	0.000
262	B	302	ASN	0	-0.007	-0.026	28.485	0.077	0.077	0.000	0.000	0.000	0.000
263	B	303	ASP	-1	-0.783	-0.846	30.828	-9.645	-9.645	0.000	0.000	0.000	0.000
264	B	304	VAL	0	0.007	0.006	27.965	-0.312	-0.312	0.000	0.000	0.000	0.000
265	B	305	PRO	0	-0.046	-0.023	28.228	-0.351	-0.351	0.000	0.000	0.000	0.000
266	B	306	THR	0	0.034	-0.015	28.754	-0.176	-0.176	0.000	0.000	0.000	0.000
267	B	307	LEU	0	0.016	0.030	22.774	-0.334	-0.334	0.000	0.000	0.000	0.000
268	B	308	ILE	0	-0.052	-0.034	24.106	-0.596	-0.596	0.000	0.000	0.000	0.000
269	B	309	HIS	0	0.005	-0.007	24.439	-0.417	-0.417	0.000	0.000	0.000	0.000
270	B	310	SER	0	0.085	0.044	23.193	-0.327	-0.327	0.000	0.000	0.000	0.000
271	B	311	TRP	0	-0.046	-0.043	19.954	-0.683	-0.683	0.000	0.000	0.000	0.000
272	B	312	MET	0	-0.065	-0.041	19.933	-0.828	-0.828	0.000	0.000	0.000	0.000
273	B	313	ASN	0	-0.034	-0.022	22.301	0.151	0.151	0.000	0.000	0.000	0.000
274	B	314	SER	0	0.034	0.023	16.354	-0.449	-0.449	0.000	0.000	0.000	0.000
275	B	315	ASP	-1	-0.891	-0.951	15.604	-17.163	-17.163	0.000	0.000	0.000	0.000
276	B	316	ILE	0	-0.032	-0.019	10.349	-0.442	-0.442	0.000	0.000	0.000	0.000
277	B	317	HIS	0	0.031	0.042	13.636	-0.287	-0.287	0.000	0.000	0.000	0.000
278	B	318	ARG	1	0.930	0.943	16.254	14.492	14.492	0.000	0.000	0.000	0.000
279	B	319	SER	0	-0.095	-0.057	13.661	0.149	0.149	0.000	0.000	0.000	0.000
280	B	320	ARG	1	0.859	0.940	9.802	24.120	24.120	0.000	0.000	0.000	0.000
281	B	321	LEU	0	0.059	0.028	16.108	0.590	0.590	0.000	0.000	0.000	0.000
282	B	322	LEU	0	-0.028	-0.023	19.339	0.746	0.746	0.000	0.000	0.000	0.000
283	B	323	ASN	0	-0.017	0.000	14.217	0.359	0.359	0.000	0.000	0.000	0.000
284	B	324	SER	0	0.004	-0.005	18.217	0.334	0.334	0.000	0.000	0.000	0.000
285	B	325	LYS	1	0.889	0.963	11.984	22.309	22.309	0.000	0.000	0.000	0.000
286	B	326	TYR	0	-0.049	-0.015	12.818	-0.357	-0.357	0.000	0.000	0.000	0.000
287	B	327	ASP	-1	-0.832	-0.927	19.191	-13.475	-13.475	0.000	0.000	0.000	0.000
288	B	328	GLU	-1	-0.875	-0.928	20.889	-12.054	-12.054	0.000	0.000	0.000	0.000
289	B	329	MET	0	-0.056	-0.020	20.214	-0.875	-0.875	0.000	0.000	0.000	0.000
290	B	330	GLY	0	0.019	0.004	20.706	0.734	0.734	0.000	0.000	0.000	0.000
291	B	331	GLY	0	0.033	0.000	20.563	-0.829	-0.829	0.000	0.000	0.000	0.000
292	B	332	ASP	-1	-0.810	-0.894	22.489	-11.285	-11.285	0.000	0.000	0.000	0.000
293	B	333	VAL	0	-0.070	-0.030	24.008	-0.366	-0.366	0.000	0.000	0.000	0.000
294	B	334	MET	0	0.008	-0.002	25.689	0.533	0.533	0.000	0.000	0.000	0.000
295	B	335	ARG	1	0.872	0.932	25.613	11.114	11.114	0.000	0.000	0.000	0.000
296	B	336	ASP	-1	-0.835	-0.897	26.851	-10.887	-10.887	0.000	0.000	0.000	0.000
297	B	337	TYR	0	0.064	0.038	20.958	-0.105	-0.105	0.000	0.000	0.000	0.000
298	B	338	TYR	0	-0.050	-0.038	23.262	0.526	0.526	0.000	0.000	0.000	0.000
299	B	339	SER	0	0.003	0.005	19.078	-1.016	-1.016	0.000	0.000	0.000	0.000
300	B	340	LEU	0	-0.010	-0.018	18.882	0.811	0.811	0.000	0.000	0.000	0.000
301	B	341	ILE	0	0.019	0.024	15.357	-1.103	-1.103	0.000	0.000	0.000	0.000
302	B	342	PHE	0	-0.017	-0.019	15.904	1.215	1.215	0.000	0.000	0.000	0.000
303	B	343	LEU	0	0.003	0.003	15.560	-1.329	-1.329	0.000	0.000	0.000	0.000
304	B	344	GLU	-1	-0.789	-0.861	15.418	-17.290	-17.290	0.000	0.000	0.000	0.000
305	B	345	LYS	0	0.021	0.006	17.224	-1.753	-1.753	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:25:PRO)