FMO DATABASE

FMODB ID: KZRZ3

Calculation Name: 2QFI-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QFI

Chain ID: A

ChEMBL ID:

UniProt ID: P69380

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3424866.668468
FMO2-HF: Nuclear repulsion	3315075.350542
FMO2-HF: Total energy	-109791.317927
FMO2-MP2: Total energy	-110111.26381

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-37.564	-23.363	5.411	-7.619	-11.994	-0.003

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 0.968

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	7	ARG	1	0.914	0.968	3.418	36.191	40.599	0.115	-2.188	-2.334	0.014
4	A	8	LEU	0	0.024	-0.002	4.736	5.901	6.081	-0.001	-0.010	-0.168	0.000
5	A	9	VAL	0	-0.013	-0.006	3.318	3.682	4.195	0.020	-0.111	-0.422	0.000
6	A	10	SER	0	0.060	0.045	2.392	1.916	3.914	2.433	-1.693	-2.738	0.001
7	A	11	ARG	1	0.897	0.916	3.886	28.204	28.603	0.003	-0.073	-0.330	0.000
8	A	12	ALA	0	-0.010	0.016	2.722	0.271	1.897	0.930	-0.737	-1.819	0.009
9	A	13	ALA	0	0.020	0.011	4.280	1.975	2.184	0.004	-0.069	-0.144	0.000
60	A	64	LEU	0	-0.070	-0.044	5.049	-2.131	-2.041	-0.001	-0.003	-0.087	0.000
271	A	275	PHE	0	-0.040	-0.035	2.270	-6.099	-4.437	0.942	-0.825	-1.779	-0.006
272	A	276	PRO	0	-0.010	-0.018	2.629	-14.723	-11.607	0.966	-1.910	-2.173	-0.021
10	A	14	ILE	0	-0.011	0.005	7.567	2.864	2.864	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.022	-0.012	7.731	2.077	2.077	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.040	0.026	8.529	1.084	1.084	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.045	-0.005	10.382	1.381	1.381	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.086	0.056	13.632	1.101	1.101	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.036	-0.003	15.924	0.886	0.886	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.063	0.027	14.652	0.593	0.593	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.083	-0.085	16.672	0.055	0.055	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.056	-0.032	18.878	0.510	0.510	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.015	0.007	20.864	0.473	0.473	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.032	0.004	19.559	0.386	0.386	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.005	0.005	22.903	0.296	0.296	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.004	-0.005	24.452	0.547	0.547	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.862	0.919	25.808	9.157	9.157	0.000	0.000	0.000	0.000
24	A	28	ILE	0	0.020	0.044	25.492	0.078	0.078	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.011	-0.029	27.875	0.373	0.373	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.035	-0.024	30.794	-0.245	-0.245	0.000	0.000	0.000	0.000
27	A	31	TRP	0	-0.028	-0.018	32.490	0.056	0.056	0.000	0.000	0.000	0.000
28	A	32	TRP	0	0.022	0.012	37.033	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	33	TYR	0	0.058	0.031	39.228	0.121	0.121	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.009	-0.005	42.762	0.135	0.135	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.004	0.000	44.689	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.026	-0.007	44.555	0.165	0.165	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.035	0.024	45.055	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.011	0.009	46.318	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.010	-0.004	44.920	0.121	0.121	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.014	-0.009	45.668	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.002	0.000	40.967	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.015	0.002	41.954	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.008	0.005	35.622	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.007	-0.009	35.002	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.810	-0.909	30.870	-9.617	-9.617	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.044	-0.025	30.559	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.022	0.014	29.782	-0.236	-0.236	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.003	0.010	29.720	-0.201	-0.201	0.000	0.000	0.000	0.000
45	A	49	ASP	0	0.023	-0.010	26.984	-0.336	-0.336	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.004	0.004	25.500	-0.450	-0.450	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.016	0.018	24.992	-0.297	-0.297	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.010	0.016	23.375	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	53	SER	0	0.008	0.002	21.203	-0.776	-0.776	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.004	-0.007	20.026	-0.546	-0.546	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.012	-0.008	20.068	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.016	0.002	16.420	-1.134	-1.134	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.000	0.009	15.674	-0.855	-0.855	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.050	-0.033	14.950	-0.838	-0.838	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.034	0.028	15.592	-0.311	-0.311	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.011	0.014	11.212	-0.746	-0.746	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.889	0.932	10.818	15.574	15.574	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.044	-0.017	12.291	0.206	0.206	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.076	-0.046	10.550	0.318	0.318	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.003	0.008	8.170	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.076	-0.015	8.833	-0.953	-0.953	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.049	0.021	10.093	0.067	0.067	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.845	-0.889	13.007	-13.845	-13.845	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.857	-0.955	13.573	-16.477	-16.477	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.062	-0.021	16.233	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.018	-0.006	19.685	0.333	0.333	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.038	-0.034	16.699	0.181	0.181	0.000	0.000	0.000	0.000
69	A	73	PHE	0	-0.010	-0.001	13.554	-0.402	-0.402	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.095	0.024	12.334	-0.488	-0.488	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.080	-0.028	11.645	0.354	0.354	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.039	0.004	10.427	-1.402	-1.402	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.814	0.915	11.282	14.708	14.708	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.022	0.024	13.906	0.628	0.628	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.762	-0.877	9.648	-21.504	-21.504	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.002	-0.026	14.223	0.358	0.358	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.042	0.028	16.106	0.756	0.756	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.052	-0.029	17.470	0.666	0.666	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.024	-0.007	17.720	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.039	-0.011	19.427	0.498	0.498	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.032	0.014	22.369	0.446	0.446	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.032	-0.028	21.005	0.469	0.469	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.002	-0.018	22.745	0.108	0.108	0.000	0.000	0.000	0.000
84	A	88	MET	0	0.027	0.014	24.596	0.159	0.159	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.002	0.008	27.332	0.412	0.412	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.001	0.011	27.440	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.025	0.002	26.355	0.176	0.176	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.016	0.014	28.297	0.121	0.121	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.057	-0.041	29.470	0.280	0.280	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.022	0.008	31.059	0.274	0.274	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.011	0.022	32.282	0.122	0.122	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.007	-0.012	34.328	0.216	0.216	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.039	-0.035	36.880	0.230	0.230	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.034	-0.021	37.789	0.172	0.172	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.023	0.048	38.326	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	100	THR	0	0.010	-0.034	39.957	0.068	0.068	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.017	0.011	43.352	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.019	0.001	45.699	0.153	0.153	0.000	0.000	0.000	0.000
99	A	103	GLN	0	0.029	0.004	46.923	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	104	HIS	0	0.002	-0.006	49.124	0.166	0.166	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.037	0.009	52.823	0.091	0.091	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.016	0.001	53.489	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.001	0.014	50.440	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.037	0.036	48.529	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.012	-0.010	50.562	0.016	0.016	0.000	0.000	0.000	0.000
106	A	110	PRO	0	0.004	-0.011	54.001	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.075	-0.026	55.749	0.079	0.079	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.032	-0.009	52.104	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.799	-0.893	47.435	-6.478	-6.478	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.087	-0.027	49.700	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.014	-0.005	51.144	0.106	0.106	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.035	-0.002	49.392	0.009	0.009	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.019	0.014	47.718	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.006	-0.002	47.468	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.007	-0.008	46.781	0.015	0.015	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.011	-0.009	42.038	-0.139	-0.139	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.037	0.023	41.582	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.003	-0.007	37.499	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.008	-0.004	37.400	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.015	0.014	37.464	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.014	-0.023	30.998	-0.283	-0.283	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.051	0.025	32.432	0.057	0.057	0.000	0.000	0.000	0.000
123	A	127	CYS	0	-0.001	0.007	31.355	-0.390	-0.390	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.067	0.014	26.753	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.033	0.029	26.397	-0.552	-0.552	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.021	-0.001	25.009	-0.544	-0.544	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.010	-0.019	21.521	-0.634	-0.634	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.036	0.024	21.685	-0.489	-0.489	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.039	-0.041	21.401	-0.642	-0.642	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.004	0.027	16.348	-0.508	-0.508	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.066	0.018	17.021	-1.507	-1.507	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.945	0.965	17.005	13.678	13.678	0.000	0.000	0.000	0.000
133	A	137	TRP	0	-0.008	0.002	12.685	-0.927	-0.927	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.001	-0.009	11.837	-1.217	-1.217	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.005	0.000	12.697	-1.411	-1.411	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.880	0.936	7.412	29.556	29.556	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.877	0.976	7.674	30.386	30.386	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.062	-0.047	6.818	-4.502	-4.502	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.074	0.070	9.403	-0.358	-0.358	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.008	-0.010	8.785	-1.817	-1.817	0.000	0.000	0.000	0.000
141	A	145	GLN	0	0.047	0.006	9.059	0.939	0.939	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.017	-0.002	11.305	1.138	1.138	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.078	0.054	13.670	0.742	0.742	0.000	0.000	0.000	0.000
144	A	148	ARG	0	0.044	0.022	11.918	1.049	1.049	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.078	-0.045	15.766	0.609	0.609	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.760	-0.882	17.912	-12.585	-12.585	0.000	0.000	0.000	0.000
147	A	151	MET	0	-0.020	-0.026	19.290	0.388	0.388	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.044	-0.016	21.134	0.324	0.324	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.829	0.935	23.876	11.062	11.062	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.088	0.040	22.717	0.424	0.424	0.000	0.000	0.000	0.000
151	A	155	GLN	0	-0.061	-0.055	24.660	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.016	-0.032	26.576	0.233	0.233	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.768	-0.864	28.558	-9.840	-9.840	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.123	-0.068	28.690	0.193	0.193	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.034	0.022	29.911	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	160	MET	0	-0.068	-0.020	33.165	0.216	0.216	0.000	0.000	0.000	0.000
157	A	161	ASN	0	0.007	-0.012	34.875	-0.142	-0.142	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.098	0.062	38.002	0.146	0.146	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.029	-0.027	39.322	0.134	0.134	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.030	-0.025	38.187	-0.166	-0.166	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.031	0.000	39.332	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.047	0.032	41.779	0.062	0.062	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.017	0.004	45.251	0.040	0.040	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.030	-0.024	47.862	0.147	0.147	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.009	0.007	50.501	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	LEU	0	0.024	0.017	49.652	0.047	0.047	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.036	-0.031	51.571	0.050	0.050	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.019	-0.005	47.849	0.089	0.089	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.000	0.011	51.442	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.075	0.021	51.082	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.030	-0.017	49.079	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	176	HIS	0	-0.042	-0.031	44.816	-0.193	-0.193	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.908	0.945	42.218	6.808	6.808	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.014	-0.006	43.503	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.857	-0.922	42.692	-7.336	-7.336	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.032	-0.026	40.317	0.018	0.018	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.075	-0.030	38.874	-0.131	-0.131	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.029	0.011	38.935	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.021	0.012	38.568	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.034	-0.005	34.397	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.075	0.037	33.821	-0.265	-0.265	0.000	0.000	0.000	0.000
182	A	186	ILE	0	0.014	-0.008	33.422	-0.242	-0.242	0.000	0.000	0.000	0.000
183	A	187	GLY	0	-0.013	-0.011	33.546	-0.161	-0.161	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.025	-0.003	28.773	-0.288	-0.288	0.000	0.000	0.000	0.000
185	A	189	TYR	0	-0.022	-0.015	29.054	-0.313	-0.313	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.035	0.019	29.334	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.018	-0.009	29.204	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	192	TYR	0	0.002	0.000	22.454	-0.548	-0.548	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.076	-0.031	24.434	-0.200	-0.200	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.003	-0.009	25.263	-0.214	-0.214	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.046	0.035	25.219	0.221	0.221	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.894	0.954	17.275	14.332	14.332	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.091	-0.017	18.294	-0.424	-0.424	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.059	0.001	20.867	-0.346	-0.346	0.000	0.000	0.000	0.000
195	A	199	TYR	-1	-0.940	-0.963	21.679	-10.842	-10.842	0.000	0.000	0.000	0.000
196	A	200	GLU	0	-0.025	-0.040	14.545	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	201	ALA	0	-0.011	0.043	18.321	-0.185	-0.185	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.041	0.038	20.448	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	203	GLN	0	-0.041	-0.010	18.287	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.002	-0.023	17.976	-0.875	-0.875	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.057	-0.024	19.568	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.059	-0.046	16.784	-0.513	-0.513	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.787	-0.890	19.365	-11.584	-11.584	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.848	0.902	18.602	11.380	11.380	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.020	0.027	18.385	-0.520	-0.520	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.054	0.024	13.044	-0.999	-0.999	0.000	0.000	0.000	0.000
207	A	211	PRO	0	0.014	0.008	15.912	1.018	1.018	0.000	0.000	0.000	0.000
208	A	212	ASP	-1	-0.885	-0.923	18.448	-13.155	-13.155	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.942	-0.978	16.747	-15.390	-15.390	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.876	-0.943	12.679	-19.753	-19.753	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.772	0.885	15.728	13.354	13.354	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.025	-0.019	18.484	0.570	0.570	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.788	-0.882	14.195	-20.725	-20.725	0.000	0.000	0.000	0.000
214	A	218	ILE	0	-0.058	-0.031	14.137	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.027	0.027	17.368	0.219	0.219	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.818	-0.889	20.130	-13.649	-13.649	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.098	-0.040	14.608	0.102	0.102	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.003	0.010	18.574	0.071	0.071	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.044	-0.050	20.807	0.610	0.610	0.000	0.000	0.000	0.000
220	A	224	SER	0	-0.079	-0.055	21.730	0.395	0.395	0.000	0.000	0.000	0.000
221	A	225	TRP	0	-0.028	-0.005	18.200	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.005	-0.015	23.319	0.450	0.450	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.005	0.003	24.737	0.410	0.410	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.047	-0.017	25.630	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.014	0.024	27.502	-0.181	-0.181	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.035	-0.014	28.063	0.365	0.365	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.016	0.006	24.686	-0.257	-0.257	0.000	0.000	0.000	0.000
228	A	232	HIS	0	-0.023	-0.022	26.048	0.213	0.213	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.907	-0.983	24.739	-11.692	-11.692	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.017	0.002	20.126	-0.259	-0.259	0.000	0.000	0.000	0.000
231	A	235	ARG	0	0.054	0.063	19.188	-1.246	-1.246	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.008	-0.011	15.871	-0.252	-0.252	0.000	0.000	0.000	0.000
233	A	237	ARG	1	0.877	0.929	14.566	16.426	16.426	0.000	0.000	0.000	0.000
234	A	238	GLN	0	0.036	0.023	10.928	-0.907	-0.907	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.066	-0.060	7.792	0.109	0.109	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.041	0.030	7.280	-2.798	-2.798	0.000	0.000	0.000	0.000
237	A	241	PRO	0	-0.084	-0.030	9.499	0.894	0.894	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.039	0.005	12.655	0.542	0.542	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.890	0.938	15.416	14.115	14.115	0.000	0.000	0.000	0.000
240	A	244	PHE	0	-0.053	-0.018	18.395	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.022	0.024	21.574	-0.240	-0.240	0.000	0.000	0.000	0.000
242	A	246	GLN	0	0.014	-0.018	22.100	-0.479	-0.479	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.027	-0.004	25.988	-0.203	-0.203	0.000	0.000	0.000	0.000
244	A	248	HIS	0	-0.092	-0.027	28.041	-0.374	-0.374	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.062	0.042	30.649	0.264	0.264	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.861	-0.925	32.304	-9.479	-9.479	0.000	0.000	0.000	0.000
247	A	251	MET	0	-0.053	-0.038	35.268	0.383	0.383	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.944	-0.981	32.438	-8.810	-8.810	0.000	0.000	0.000	0.000
249	A	253	ASP	-1	-0.692	-0.829	33.209	-8.904	-8.904	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.065	-0.076	35.118	0.225	0.225	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.074	-0.003	35.772	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.013	0.020	31.463	0.050	0.050	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.030	0.020	32.140	0.149	0.149	0.000	0.000	0.000	0.000
254	A	258	VAL	0	0.005	-0.009	27.765	-0.235	-0.235	0.000	0.000	0.000	0.000
255	A	259	GLN	0	-0.002	-0.001	27.562	-0.118	-0.118	0.000	0.000	0.000	0.000
256	A	260	ALA	0	-0.012	-0.020	26.040	-0.479	-0.479	0.000	0.000	0.000	0.000
257	A	261	HIS	0	0.024	0.026	20.436	0.422	0.422	0.000	0.000	0.000	0.000
258	A	262	MET	0	-0.037	-0.024	21.088	-0.224	-0.224	0.000	0.000	0.000	0.000
259	A	263	VAL	0	0.010	0.005	20.907	-0.540	-0.540	0.000	0.000	0.000	0.000
260	A	264	ALA	0	0.008	0.021	21.201	-0.265	-0.265	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.852	-0.918	16.994	-17.510	-17.510	0.000	0.000	0.000	0.000
262	A	266	GLN	0	-0.054	-0.036	16.550	-0.876	-0.876	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.042	0.032	16.717	-0.983	-0.983	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.846	-0.929	15.180	-17.043	-17.043	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.002	-0.001	11.413	-2.164	-2.164	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.067	-0.035	11.988	-1.987	-1.987	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.116	-0.058	12.219	-0.745	-0.745	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.020	0.038	6.530	-2.534	-2.534	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.862	0.922	9.310	20.371	20.371	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.869	0.917	7.367	20.826	20.826	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.050	0.035	6.289	0.974	0.974	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.035	-0.034	8.398	-1.809	-1.809	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.853	-0.930	10.970	-21.658	-21.658	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.142	-0.062	12.205	1.190	1.190	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.045	0.019	14.757	0.491	0.491	0.000	0.000	0.000	0.000
278	A	282	ILE	0	-0.018	0.005	18.248	0.532	0.532	0.000	0.000	0.000	0.000
279	A	283	HIS	0	-0.091	-0.021	21.055	-0.087	-0.087	0.000	0.000	0.000	0.000
280	A	284	GLN	0	0.051	0.006	23.347	0.228	0.228	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.816	-0.914	26.413	-9.725	-9.725	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.074	-0.024	29.646	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	287	CYS	0	-0.097	-0.057	32.597	0.084	0.084	0.000	0.000	0.000	0.000
284	A	288	SER	0	0.005	-0.019	34.314	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.093	-0.035	33.402	0.240	0.240	0.000	0.000	0.000	0.000
286	A	290	VAL	-1	-0.966	-0.976	34.950	-8.141	-8.141	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)