FMO DATABASE

FMODB ID: Y1RL2

Calculation Name: 4JWT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenine | 1,2-ethanediol

Ligand 3-letter code: ADE | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q30QR2

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2986188.711172
FMO2-HF: Nuclear repulsion	2892673.378241
FMO2-HF: Total energy	-93515.332932
FMO2-MP2: Total energy	-93784.523382

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:-12:GLY)

Summations of interaction energy for fragment #1(A:-12:GLY)

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.
-198.542	-197.108	-0.013	-0.559	-0.863	-0.003

Interaction energy analysis for fragmet #1(A:-12:GLY)

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 : 0.898

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	-10	ASP	-1	-0.851	-0.895	3.832	-46.879	-45.445	-0.013	-0.559	-0.863	-0.003
4	A	-9	LEU	0	-0.087	-0.076	6.464	1.349	1.349	0.000	0.000	0.000	0.000
5	A	-8	GLY	0	-0.014	0.008	9.917	2.243	2.243	0.000	0.000	0.000	0.000
6	A	-7	THR	0	-0.022	-0.023	11.794	2.086	2.086	0.000	0.000	0.000	0.000
7	A	-6	GLU	-1	-0.773	-0.879	9.237	-28.547	-28.547	0.000	0.000	0.000	0.000
8	A	-5	ASN	0	0.048	0.015	12.558	0.192	0.192	0.000	0.000	0.000	0.000
9	A	-4	LEU	0	0.002	0.018	14.990	1.114	1.114	0.000	0.000	0.000	0.000
10	A	-3	TYR	0	-0.110	-0.048	15.146	1.313	1.313	0.000	0.000	0.000	0.000
11	A	-2	PHE	0	-0.037	-0.036	13.817	0.797	0.797	0.000	0.000	0.000	0.000
12	A	-1	GLN	0	0.019	0.021	13.686	-1.838	-1.838	0.000	0.000	0.000	0.000
13	A	0	SER	0	-0.030	-0.027	12.759	0.708	0.708	0.000	0.000	0.000	0.000
14	A	1	MET	0	-0.019	0.024	15.354	0.993	0.993	0.000	0.000	0.000	0.000
15	A	2	LYS	1	0.840	0.926	18.475	13.330	13.330	0.000	0.000	0.000	0.000
16	A	3	ILE	0	0.025	0.014	21.623	0.078	0.078	0.000	0.000	0.000	0.000
17	A	4	ALA	0	-0.005	-0.006	24.941	0.250	0.250	0.000	0.000	0.000	0.000
18	A	5	ILE	0	0.009	0.004	28.220	0.088	0.088	0.000	0.000	0.000	0.000
19	A	6	MET	0	-0.035	-0.022	31.302	0.070	0.070	0.000	0.000	0.000	0.000
20	A	7	GLY	0	0.108	0.065	34.380	0.060	0.060	0.000	0.000	0.000	0.000
21	A	8	ALA	0	-0.012	0.001	38.204	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	9	MET	0	-0.036	-0.024	41.300	0.139	0.139	0.000	0.000	0.000	0.000
23	A	10	PRO	0	-0.009	-0.001	41.704	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	11	GLU	-1	-0.827	-0.920	42.104	-6.983	-6.983	0.000	0.000	0.000	0.000
25	A	12	GLU	-1	-0.802	-0.896	40.331	-7.525	-7.525	0.000	0.000	0.000	0.000
26	A	13	ILE	0	-0.006	-0.003	36.535	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	14	SER	0	-0.022	-0.013	37.904	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	15	PRO	0	0.020	0.004	39.531	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	16	ILE	0	-0.013	0.008	33.438	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	17	LEU	0	-0.028	-0.023	34.172	-0.210	-0.210	0.000	0.000	0.000	0.000
31	A	18	GLU	-1	-0.948	-0.983	36.243	-7.540	-7.540	0.000	0.000	0.000	0.000
32	A	19	LYS	1	0.893	0.953	34.805	8.379	8.379	0.000	0.000	0.000	0.000
33	A	20	ILE	0	0.008	0.015	30.439	-0.181	-0.181	0.000	0.000	0.000	0.000
34	A	21	GLY	0	-0.002	0.018	32.595	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	22	SER	0	-0.103	-0.066	31.810	0.219	0.219	0.000	0.000	0.000	0.000
36	A	23	TYR	0	0.039	0.013	30.871	-0.275	-0.275	0.000	0.000	0.000	0.000
37	A	24	LYS	1	0.862	0.942	26.445	11.571	11.571	0.000	0.000	0.000	0.000
38	A	25	SER	0	-0.013	-0.023	32.352	0.041	0.041	0.000	0.000	0.000	0.000
39	A	26	THR	0	-0.013	0.006	30.370	0.167	0.167	0.000	0.000	0.000	0.000
40	A	27	SER	0	-0.031	-0.019	33.510	0.195	0.195	0.000	0.000	0.000	0.000
41	A	28	TYR	0	0.044	0.010	32.517	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	29	ALA	0	0.017	0.014	35.709	0.123	0.123	0.000	0.000	0.000	0.000
43	A	30	GLY	0	-0.017	0.000	37.508	0.105	0.105	0.000	0.000	0.000	0.000
44	A	31	ASN	0	-0.053	-0.039	37.383	0.303	0.303	0.000	0.000	0.000	0.000
45	A	32	LYS	1	0.862	0.925	36.571	7.826	7.826	0.000	0.000	0.000	0.000
46	A	33	TYR	0	0.069	0.056	31.544	0.063	0.063	0.000	0.000	0.000	0.000
47	A	34	TYR	0	0.008	-0.002	32.591	0.006	0.006	0.000	0.000	0.000	0.000
48	A	35	GLU	-1	-0.800	-0.895	26.328	-11.683	-11.683	0.000	0.000	0.000	0.000
49	A	36	ALA	0	0.022	0.005	27.561	0.250	0.250	0.000	0.000	0.000	0.000
50	A	37	THR	0	-0.024	0.000	22.777	-0.253	-0.253	0.000	0.000	0.000	0.000
51	A	38	TYR	0	-0.079	-0.077	23.812	0.482	0.482	0.000	0.000	0.000	0.000
52	A	39	GLN	0	-0.010	-0.010	23.381	-0.541	-0.541	0.000	0.000	0.000	0.000
53	A	40	GLY	0	0.066	0.050	19.268	-0.280	-0.280	0.000	0.000	0.000	0.000
54	A	41	VAL	0	0.013	0.017	18.365	-0.907	-0.907	0.000	0.000	0.000	0.000
55	A	42	GLU	-1	-0.901	-0.953	20.650	-13.355	-13.355	0.000	0.000	0.000	0.000
56	A	43	LEU	0	0.006	0.009	22.786	0.039	0.039	0.000	0.000	0.000	0.000
57	A	44	VAL	0	-0.014	-0.017	26.261	0.141	0.141	0.000	0.000	0.000	0.000
58	A	45	ILE	0	0.017	0.010	28.420	0.093	0.093	0.000	0.000	0.000	0.000
59	A	46	ALA	0	0.000	-0.016	32.082	0.107	0.107	0.000	0.000	0.000	0.000
60	A	47	TYR	0	0.006	0.026	35.159	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	48	SER	0	0.009	-0.012	37.896	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	49	LYS	1	0.807	0.918	39.160	7.730	7.730	0.000	0.000	0.000	0.000
63	A	50	ILE	0	0.054	0.032	42.211	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	51	GLY	0	0.037	0.028	44.118	0.068	0.068	0.000	0.000	0.000	0.000
65	A	52	LYS	1	0.832	0.908	41.618	6.800	6.800	0.000	0.000	0.000	0.000
66	A	53	VAL	0	0.000	0.013	40.533	-0.218	-0.218	0.000	0.000	0.000	0.000
67	A	54	PHE	0	-0.009	-0.009	40.179	-0.168	-0.168	0.000	0.000	0.000	0.000
68	A	55	SER	0	0.010	-0.014	38.083	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	56	ALA	0	0.039	0.020	36.250	-0.285	-0.285	0.000	0.000	0.000	0.000
70	A	57	LEU	0	-0.013	0.002	35.119	-0.267	-0.267	0.000	0.000	0.000	0.000
71	A	58	SER	0	-0.007	-0.022	34.666	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	59	ALA	0	0.055	0.025	32.099	-0.297	-0.297	0.000	0.000	0.000	0.000
73	A	60	ALA	0	0.049	0.028	30.481	-0.367	-0.367	0.000	0.000	0.000	0.000
74	A	61	THR	0	-0.085	-0.049	29.849	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	62	MET	0	-0.058	-0.035	29.028	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	63	ILE	0	0.002	0.014	25.105	-0.403	-0.403	0.000	0.000	0.000	0.000
77	A	64	GLU	-1	-0.931	-0.968	25.054	-11.041	-11.041	0.000	0.000	0.000	0.000
78	A	65	HIS	0	-0.100	-0.045	25.892	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	66	PHE	0	-0.086	-0.052	25.952	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	67	GLY	0	0.039	0.027	22.313	-0.309	-0.309	0.000	0.000	0.000	0.000
81	A	68	ALA	0	-0.052	-0.023	21.776	-0.548	-0.548	0.000	0.000	0.000	0.000
82	A	69	THR	0	-0.021	-0.031	18.637	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	70	LYS	1	0.962	0.978	21.185	13.761	13.761	0.000	0.000	0.000	0.000
84	A	71	LEU	0	-0.017	-0.003	24.805	0.119	0.119	0.000	0.000	0.000	0.000
85	A	72	LEU	0	0.011	0.011	27.825	0.119	0.119	0.000	0.000	0.000	0.000
86	A	73	PHE	0	-0.023	-0.025	31.075	0.081	0.081	0.000	0.000	0.000	0.000
87	A	74	SER	0	0.005	-0.004	34.760	0.066	0.066	0.000	0.000	0.000	0.000
88	A	75	GLY	0	0.009	-0.006	37.470	0.027	0.027	0.000	0.000	0.000	0.000
89	A	76	VAL	0	-0.024	-0.007	41.214	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	77	ALA	0	-0.011	-0.007	44.578	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	78	GLY	0	0.083	0.066	46.503	0.080	0.080	0.000	0.000	0.000	0.000
92	A	79	ALA	0	-0.019	-0.025	49.194	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	80	ILE	0	-0.059	-0.048	49.201	0.147	0.147	0.000	0.000	0.000	0.000
94	A	81	SER	0	-0.035	-0.021	49.527	0.164	0.164	0.000	0.000	0.000	0.000
95	A	82	THR	0	-0.010	-0.015	51.592	0.000	0.000	0.000	0.000	0.000	0.000
96	A	83	ASN	0	-0.075	-0.035	50.419	0.186	0.186	0.000	0.000	0.000	0.000
97	A	84	LEU	0	-0.028	0.013	46.425	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	85	LYS	1	0.846	0.904	50.372	6.413	6.413	0.000	0.000	0.000	0.000
99	A	86	VAL	0	0.030	0.002	50.215	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	87	GLY	0	0.017	0.012	47.892	0.050	0.050	0.000	0.000	0.000	0.000
101	A	88	ASP	-1	-0.836	-0.886	46.217	-6.659	-6.659	0.000	0.000	0.000	0.000
102	A	89	LEU	0	0.006	-0.001	40.196	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	90	ILE	0	-0.013	-0.006	41.963	0.048	0.048	0.000	0.000	0.000	0.000
104	A	91	VAL	0	0.026	0.015	35.887	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	92	ALA	0	-0.027	-0.016	37.076	0.161	0.161	0.000	0.000	0.000	0.000
106	A	93	THR	0	-0.011	-0.013	36.393	-0.228	-0.228	0.000	0.000	0.000	0.000
107	A	94	LYS	1	0.893	0.954	36.219	7.410	7.410	0.000	0.000	0.000	0.000
108	A	95	LEU	0	0.003	0.013	36.802	0.178	0.178	0.000	0.000	0.000	0.000
109	A	96	SER	0	-0.003	0.007	39.954	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	97	GLN	0	0.036	0.012	40.880	0.132	0.132	0.000	0.000	0.000	0.000
111	A	98	HIS	0	0.060	0.031	44.517	0.159	0.159	0.000	0.000	0.000	0.000
112	A	99	ASP	-1	-0.757	-0.859	47.189	-6.608	-6.608	0.000	0.000	0.000	0.000
113	A	100	LEU	0	-0.048	0.002	43.735	0.063	0.063	0.000	0.000	0.000	0.000
114	A	101	ASP	-1	-0.807	-0.889	47.817	-6.014	-6.014	0.000	0.000	0.000	0.000
115	A	102	ILE	0	0.004	-0.001	47.768	0.034	0.034	0.000	0.000	0.000	0.000
116	A	103	THR	0	-0.017	-0.033	51.519	0.068	0.068	0.000	0.000	0.000	0.000
117	A	104	ALA	0	-0.062	-0.021	53.833	0.069	0.069	0.000	0.000	0.000	0.000
118	A	105	PHE	0	-0.076	-0.043	52.145	0.078	0.078	0.000	0.000	0.000	0.000
119	A	106	GLY	0	-0.026	-0.011	52.903	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	107	HIS	0	-0.003	0.005	47.774	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	108	PRO	0	0.011	0.001	47.544	0.109	0.109	0.000	0.000	0.000	0.000
122	A	109	TYR	0	0.040	0.003	48.754	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	110	GLY	0	0.026	0.013	45.873	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	111	TYR	0	-0.075	-0.023	41.851	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	112	VAL	0	0.018	-0.001	41.929	0.162	0.162	0.000	0.000	0.000	0.000
126	A	113	PRO	0	0.005	-0.013	42.683	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	114	GLU	-1	-0.981	-0.983	38.044	-8.301	-8.301	0.000	0.000	0.000	0.000
128	A	115	GLY	0	0.006	0.026	37.748	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	116	SER	0	-0.041	-0.055	38.623	0.097	0.097	0.000	0.000	0.000	0.000
130	A	117	VAL	0	-0.026	0.003	40.463	0.028	0.028	0.000	0.000	0.000	0.000
131	A	118	PHE	0	-0.029	-0.032	39.722	0.079	0.079	0.000	0.000	0.000	0.000
132	A	119	VAL	0	0.006	0.022	34.068	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	120	GLU	-1	-0.851	-0.924	33.242	-9.189	-9.189	0.000	0.000	0.000	0.000
134	A	121	ALA	0	0.000	0.006	32.699	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	122	ASP	-1	-0.851	-0.950	27.009	-11.679	-11.679	0.000	0.000	0.000	0.000
136	A	123	LYS	1	0.837	0.897	29.418	9.798	9.798	0.000	0.000	0.000	0.000
137	A	124	ASP	-1	-0.889	-0.925	24.056	-12.380	-12.380	0.000	0.000	0.000	0.000
138	A	125	MET	0	-0.065	-0.037	26.807	0.144	0.144	0.000	0.000	0.000	0.000
139	A	126	ILE	0	0.005	0.018	29.079	0.315	0.315	0.000	0.000	0.000	0.000
140	A	127	GLU	-1	-0.842	-0.890	29.773	-9.160	-9.160	0.000	0.000	0.000	0.000
141	A	128	LEU	0	-0.011	-0.005	25.631	0.169	0.169	0.000	0.000	0.000	0.000
142	A	129	SER	0	-0.031	-0.035	30.218	0.316	0.316	0.000	0.000	0.000	0.000
143	A	130	LYS	1	0.843	0.906	33.575	9.130	9.130	0.000	0.000	0.000	0.000
144	A	131	LYS	1	0.753	0.882	28.989	10.626	10.626	0.000	0.000	0.000	0.000
145	A	132	VAL	0	0.041	0.017	32.057	0.216	0.216	0.000	0.000	0.000	0.000
146	A	133	ALA	0	-0.001	-0.004	34.619	0.232	0.232	0.000	0.000	0.000	0.000
147	A	134	LEU	0	-0.043	-0.016	36.826	0.266	0.266	0.000	0.000	0.000	0.000
148	A	135	GLU	-1	-0.892	-0.946	32.734	-9.559	-9.559	0.000	0.000	0.000	0.000
149	A	136	MET	0	-0.099	-0.035	37.181	0.023	0.023	0.000	0.000	0.000	0.000
150	A	137	GLY	0	-0.041	-0.008	39.544	0.211	0.211	0.000	0.000	0.000	0.000
151	A	138	LYS	1	0.768	0.881	41.063	7.666	7.666	0.000	0.000	0.000	0.000
152	A	139	SER	0	-0.034	-0.021	41.968	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	140	VAL	0	0.018	0.001	39.126	0.033	0.033	0.000	0.000	0.000	0.000
154	A	141	GLN	0	-0.015	-0.004	42.076	0.104	0.104	0.000	0.000	0.000	0.000
155	A	142	GLU	-1	-0.870	-0.939	37.628	-8.609	-8.609	0.000	0.000	0.000	0.000
156	A	143	GLY	0	0.047	0.012	40.867	0.195	0.195	0.000	0.000	0.000	0.000
157	A	144	ILE	0	-0.082	-0.014	41.136	-0.260	-0.260	0.000	0.000	0.000	0.000
158	A	145	ILE	0	0.025	0.015	40.386	0.175	0.175	0.000	0.000	0.000	0.000
159	A	146	ALA	0	-0.007	-0.002	42.524	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	147	THR	0	-0.041	-0.035	41.824	0.039	0.039	0.000	0.000	0.000	0.000
161	A	148	GLY	0	0.018	-0.004	44.462	0.036	0.036	0.000	0.000	0.000	0.000
162	A	149	ASP	-1	-0.847	-0.916	46.125	-6.970	-6.970	0.000	0.000	0.000	0.000
163	A	150	GLN	0	-0.092	-0.082	48.288	0.178	0.178	0.000	0.000	0.000	0.000
164	A	151	PHE	0	0.041	0.034	50.327	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	152	VAL	0	-0.073	-0.033	51.788	0.135	0.135	0.000	0.000	0.000	0.000
166	A	153	ALA	0	0.046	0.035	53.888	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	154	ASN	0	-0.038	-0.030	56.919	0.094	0.094	0.000	0.000	0.000	0.000
168	A	155	GLU	-1	-0.842	-0.931	57.443	-5.304	-5.304	0.000	0.000	0.000	0.000
169	A	156	GLU	-1	-0.986	-0.972	58.428	-5.179	-5.179	0.000	0.000	0.000	0.000
170	A	157	ARG	1	0.855	0.914	51.520	5.984	5.984	0.000	0.000	0.000	0.000
171	A	158	LYS	1	0.909	0.958	53.723	5.611	5.611	0.000	0.000	0.000	0.000
172	A	159	ASN	0	0.019	0.003	53.753	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	160	TRP	0	-0.018	0.008	51.564	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	161	ILE	0	-0.013	0.003	49.277	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	162	GLY	0	0.031	0.017	50.508	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	163	THR	0	-0.085	-0.061	51.247	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	164	THR	0	-0.087	-0.046	50.438	0.002	0.002	0.000	0.000	0.000	0.000
178	A	165	PHE	0	-0.035	-0.023	46.136	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	166	GLY	0	0.006	0.013	46.660	-0.156	-0.156	0.000	0.000	0.000	0.000
180	A	167	ALA	0	-0.060	-0.021	46.479	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	168	ASP	-1	-0.795	-0.910	45.846	-6.667	-6.667	0.000	0.000	0.000	0.000
182	A	169	ALA	0	0.015	0.004	45.294	0.120	0.120	0.000	0.000	0.000	0.000
183	A	170	LEU	0	-0.025	-0.010	46.336	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	171	GLU	-1	-0.691	-0.819	41.113	-7.663	-7.663	0.000	0.000	0.000	0.000
185	A	172	MET	0	0.001	0.003	44.426	0.104	0.104	0.000	0.000	0.000	0.000
186	A	173	GLU	-1	-0.782	-0.892	39.476	-7.386	-7.386	0.000	0.000	0.000	0.000
187	A	174	GLY	0	0.039	0.016	37.956	-0.178	-0.178	0.000	0.000	0.000	0.000
188	A	175	GLY	0	-0.003	-0.016	37.281	-0.248	-0.248	0.000	0.000	0.000	0.000
189	A	176	SER	0	-0.094	-0.053	38.490	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	177	VAL	0	0.020	-0.003	33.558	-0.218	-0.218	0.000	0.000	0.000	0.000
191	A	178	GLY	0	0.065	0.026	33.315	-0.311	-0.311	0.000	0.000	0.000	0.000
192	A	179	VAL	0	-0.023	-0.008	33.033	-0.245	-0.245	0.000	0.000	0.000	0.000
193	A	180	VAL	0	-0.016	-0.002	31.488	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	181	CYS	0	-0.053	-0.024	29.242	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	182	ASN	0	-0.031	-0.013	28.450	-0.228	-0.228	0.000	0.000	0.000	0.000
196	A	183	ALA	0	0.007	0.005	29.163	-0.276	-0.276	0.000	0.000	0.000	0.000
197	A	184	LEU	0	-0.042	-0.013	26.597	-0.221	-0.221	0.000	0.000	0.000	0.000
198	A	185	ASN	0	-0.091	-0.044	24.029	-0.385	-0.385	0.000	0.000	0.000	0.000
199	A	186	ILE	0	-0.005	0.008	23.318	-0.541	-0.541	0.000	0.000	0.000	0.000
200	A	187	PRO	0	-0.012	0.007	23.365	0.508	0.508	0.000	0.000	0.000	0.000
201	A	188	PHE	0	0.017	-0.007	26.459	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	189	PHE	0	0.041	0.014	29.475	0.127	0.127	0.000	0.000	0.000	0.000
203	A	190	ILE	0	-0.009	-0.011	32.030	0.036	0.036	0.000	0.000	0.000	0.000
204	A	191	LEU	0	-0.012	0.010	35.701	0.092	0.092	0.000	0.000	0.000	0.000
205	A	192	ARG	1	0.751	0.843	37.874	7.605	7.605	0.000	0.000	0.000	0.000
206	A	193	SER	0	-0.020	0.000	41.539	0.046	0.046	0.000	0.000	0.000	0.000
207	A	194	ILE	0	-0.028	-0.011	44.247	0.032	0.032	0.000	0.000	0.000	0.000
208	A	195	SER	0	0.047	0.016	47.828	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	196	ASP	-1	-0.834	-0.881	49.932	-6.059	-6.059	0.000	0.000	0.000	0.000
210	A	197	ALA	0	0.038	0.023	52.032	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	198	ALA	0	0.044	0.020	52.307	0.071	0.071	0.000	0.000	0.000	0.000
212	A	199	ASP	-1	-0.832	-0.931	54.310	-5.459	-5.459	0.000	0.000	0.000	0.000
213	A	200	MET	0	-0.064	-0.048	58.179	0.004	0.004	0.000	0.000	0.000	0.000
214	A	201	ASP	-1	-0.900	-0.949	59.884	-5.242	-5.242	0.000	0.000	0.000	0.000
215	A	202	ALA	0	-0.027	-0.006	54.638	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	203	SER	0	0.023	-0.002	55.033	-0.091	-0.091	0.000	0.000	0.000	0.000
217	A	204	PHE	0	-0.039	-0.011	56.086	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	205	SER	0	0.041	0.005	54.018	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	206	PHE	0	-0.038	-0.029	48.402	-0.131	-0.131	0.000	0.000	0.000	0.000
220	A	207	ASP	-1	-0.927	-0.974	52.154	-5.867	-5.867	0.000	0.000	0.000	0.000
221	A	208	GLU	-1	-1.037	-1.000	54.003	-5.548	-5.548	0.000	0.000	0.000	0.000
222	A	209	PHE	0	-0.010	-0.011	51.089	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	210	LEU	0	0.004	0.021	46.683	-0.176	-0.176	0.000	0.000	0.000	0.000
224	A	211	GLU	-1	-0.921	-0.968	47.024	-6.666	-6.666	0.000	0.000	0.000	0.000
225	A	212	SER	0	-0.038	-0.023	46.152	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	213	SER	0	0.002	-0.029	45.874	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	214	ALA	0	0.006	0.006	42.961	-0.203	-0.203	0.000	0.000	0.000	0.000
228	A	215	LYS	1	0.905	0.952	41.580	7.006	7.006	0.000	0.000	0.000	0.000
229	A	216	GLU	-1	-0.844	-0.903	41.372	-7.386	-7.386	0.000	0.000	0.000	0.000
230	A	217	SER	0	0.010	-0.001	39.410	-0.284	-0.284	0.000	0.000	0.000	0.000
231	A	218	ALA	0	0.033	0.003	37.279	-0.266	-0.266	0.000	0.000	0.000	0.000
232	A	219	GLU	-1	-0.990	-1.004	36.523	-8.085	-8.085	0.000	0.000	0.000	0.000
233	A	220	PHE	0	0.030	0.004	34.764	-0.242	-0.242	0.000	0.000	0.000	0.000
234	A	221	ILE	0	0.027	0.007	32.523	-0.318	-0.318	0.000	0.000	0.000	0.000
235	A	222	MET	0	-0.003	-0.001	30.439	-0.336	-0.336	0.000	0.000	0.000	0.000
236	A	223	LYS	1	0.931	0.972	31.014	8.449	8.449	0.000	0.000	0.000	0.000
237	A	224	MET	0	-0.019	0.007	29.649	-0.260	-0.260	0.000	0.000	0.000	0.000
238	A	225	VAL	0	-0.014	-0.007	26.645	-0.452	-0.452	0.000	0.000	0.000	0.000
239	A	226	ASP	-1	-0.847	-0.905	26.147	-10.929	-10.929	0.000	0.000	0.000	0.000
240	A	227	GLU	-1	-0.863	-0.940	26.066	-11.303	-11.303	0.000	0.000	0.000	0.000
241	A	228	LEU	0	-0.037	-0.028	23.677	-0.479	-0.479	0.000	0.000	0.000	0.000
242	A	229	VAL	0	-0.049	-0.022	21.734	-0.699	-0.699	0.000	0.000	0.000	0.000
243	A	230	ALA	0	-0.057	-0.023	21.304	-0.624	-0.624	0.000	0.000	0.000	0.000
244	A	231	LEU	0	-0.058	-0.018	20.146	0.102	0.102	0.000	0.000	0.000	0.000
245	A	232	PRO	-1	-0.974	-0.974	16.911	-18.560	-18.560	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-12:GLY)