FMO DATABASE

FMODB ID: 9QJ52

Calculation Name: 1XV2-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XV2

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3021693.881351
FMO2-HF: Nuclear repulsion	2930472.619174
FMO2-HF: Total energy	-91221.262177
FMO2-MP2: Total energy	-91490.430001

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-217.95	-209.472	7.084	-6.234	-9.328	-0.067

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.904

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	5	LEU	0	0.027	0.050	3.848	2.014	3.895	-0.025	-0.846	-1.010	-0.004
78	A	80	LYS	1	0.910	0.947	4.412	34.083	34.266	-0.001	-0.018	-0.163	0.000
80	A	82	SER	0	-0.133	-0.102	3.876	-2.028	-1.827	0.000	-0.028	-0.173	0.000
198	A	200	GLN	0	-0.028	0.011	3.287	-0.340	0.892	0.048	-0.466	-0.814	0.000
199	A	201	ASN	0	0.067	0.034	3.593	4.461	4.863	0.001	-0.114	-0.288	0.000
200	A	202	PHE	0	-0.048	-0.036	2.028	-33.774	-31.274	6.718	-4.149	-5.069	-0.055
201	A	203	GLU	-1	-0.945	-0.962	2.566	-55.782	-53.993	0.343	-0.560	-1.573	-0.008
202	A	204	THR	0	-0.060	-0.038	4.129	7.364	7.654	0.000	-0.053	-0.238	0.000
4	A	6	TYR	0	-0.019	-0.015	6.817	1.311	1.311	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.005	-0.004	9.942	0.783	0.783	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.024	0.021	13.359	-0.425	-0.425	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.064	0.033	16.747	0.629	0.629	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.023	-0.008	17.859	-0.721	-0.721	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.064	0.051	19.125	0.718	0.718	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.048	0.017	20.865	0.748	0.748	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.055	-0.036	22.928	0.822	0.822	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.021	0.015	22.436	0.469	0.469	0.000	0.000	0.000	0.000
13	A	15	MET	0	0.001	-0.001	24.552	0.528	0.528	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.013	-0.008	26.852	0.487	0.487	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.047	0.027	28.553	0.398	0.398	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.088	-0.042	27.216	0.242	0.242	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.002	0.005	26.746	-0.511	-0.511	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.815	-0.870	28.351	-10.186	-10.186	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.026	0.011	25.647	-0.478	-0.478	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.095	-0.059	23.608	0.114	0.114	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.011	0.028	19.757	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.028	-0.018	21.408	0.535	0.535	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.026	0.024	19.779	-0.943	-0.943	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.050	0.007	18.475	-1.052	-1.052	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.879	-0.928	17.755	-15.146	-15.146	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.030	-0.009	14.325	-1.488	-1.488	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.029	0.020	13.640	-1.613	-1.613	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.957	-0.969	13.553	-18.736	-18.736	0.000	0.000	0.000	0.000
29	A	31	HIS	1	0.761	0.869	10.648	21.402	21.402	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.060	-0.026	9.103	-3.561	-3.561	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.004	-0.004	9.683	1.175	1.175	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.013	0.012	9.892	1.472	1.472	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.022	-0.016	11.131	-2.263	-2.263	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.005	0.019	13.297	1.017	1.017	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.013	-0.004	16.361	-0.788	-0.788	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.010	0.014	19.196	0.483	0.483	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.049	0.020	23.037	-0.418	-0.418	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.040	-0.050	25.571	0.092	0.092	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.010	-0.005	28.149	0.252	0.252	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.000	-0.016	26.497	0.088	0.088	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.884	-0.938	27.562	-10.348	-10.348	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.071	0.053	26.940	-0.397	-0.397	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.828	-0.872	22.862	-12.945	-12.945	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.030	-0.017	19.362	0.245	0.245	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.012	-0.004	18.380	-0.713	-0.713	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.025	-0.012	14.819	0.446	0.446	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.026	-0.002	15.474	-1.080	-1.080	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.837	-0.912	15.220	-16.449	-16.449	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.042	-0.027	14.935	0.478	0.478	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.765	0.889	15.828	13.677	13.677	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.036	0.009	18.093	-0.789	-0.789	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.009	0.008	20.097	0.924	0.924	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.043	-0.050	22.306	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.047	0.039	25.022	0.393	0.393	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.010	-0.024	27.233	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.831	-0.936	29.968	-9.088	-9.088	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.056	-0.025	32.670	0.356	0.356	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.890	0.950	32.402	8.774	8.774	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.897	-0.913	32.597	-8.938	-8.938	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.014	-0.001	24.123	-0.444	-0.444	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.031	-0.012	26.893	0.291	0.291	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.844	-0.915	23.634	-12.866	-12.866	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.039	-0.017	22.207	0.375	0.375	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.816	0.894	24.756	10.183	10.183	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.011	-0.008	22.906	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.915	-0.959	23.266	-11.124	-11.124	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.741	-0.855	25.004	-11.535	-11.535	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.870	0.938	23.997	10.499	10.499	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.037	0.015	19.502	0.341	0.341	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.060	-0.002	22.972	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.043	-0.043	15.955	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.041	0.011	16.513	0.347	0.347	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.044	-0.020	12.108	-0.761	-0.761	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.028	0.004	10.770	0.609	0.609	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.039	0.000	5.578	-4.667	-4.667	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.041	0.030	5.593	6.050	6.050	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.023	-0.008	5.281	-5.767	-5.767	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.027	0.031	5.400	-4.200	-4.200	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.802	0.882	5.922	23.279	23.279	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.027	0.012	9.587	-1.075	-1.075	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.015	-0.010	12.840	0.496	0.496	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.013	0.016	16.398	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.018	-0.015	18.811	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.045	-0.047	21.913	0.243	0.243	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.054	-0.018	25.645	0.195	0.195	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.013	0.009	22.983	0.093	0.093	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.007	-0.015	26.118	-0.152	-0.152	0.000	0.000	0.000	0.000
90	A	92	GLN	0	0.035	0.013	22.255	-0.772	-0.772	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.881	-0.939	22.132	-12.515	-12.515	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.869	-0.916	22.455	-11.804	-11.804	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.015	-0.014	18.946	-0.597	-0.597	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.009	-0.007	17.952	-1.108	-1.108	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.003	0.000	17.711	-0.865	-0.865	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.033	-0.014	17.990	-0.643	-0.643	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.005	-0.009	12.720	-1.078	-1.078	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.808	0.884	13.296	16.204	16.204	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.037	-0.004	14.977	-0.343	-0.343	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.857	-0.909	12.918	-18.881	-18.881	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.058	-0.001	9.358	-2.059	-2.059	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.054	-0.028	5.803	0.621	0.621	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.035	-0.009	8.842	2.286	2.286	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.836	-0.894	10.600	-18.684	-18.684	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.051	-0.034	12.741	1.402	1.402	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.036	-0.010	6.597	-0.452	-0.452	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.056	0.026	7.571	1.269	1.269	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.031	-0.024	6.458	-4.259	-4.259	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.004	0.002	6.794	2.561	2.561	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.008	-0.009	8.357	-1.114	-1.114	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.874	0.935	11.321	19.467	19.467	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.016	0.008	13.669	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.048	-0.030	17.176	0.562	0.562	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.029	0.014	19.639	0.023	0.023	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.022	-0.026	23.338	0.368	0.368	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.002	-0.006	21.049	-0.247	-0.247	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.827	0.925	27.136	9.866	9.866	0.000	0.000	0.000	0.000
118	A	120	HIS	0	-0.034	-0.017	29.159	0.580	0.580	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.015	0.021	23.209	-0.518	-0.518	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.059	-0.036	27.207	0.436	0.436	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.019	0.018	24.920	-0.424	-0.424	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.813	0.887	23.811	12.567	12.567	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.022	-0.022	26.729	-0.446	-0.446	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.017	-0.002	26.395	0.614	0.614	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.033	0.000	28.696	0.025	0.025	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.022	0.014	31.328	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.040	-0.014	32.151	0.439	0.439	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.022	-0.026	33.742	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.022	0.018	34.961	0.026	0.026	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.060	-0.049	36.635	0.221	0.221	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.020	-0.001	31.473	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.071	-0.061	34.392	0.148	0.148	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.819	0.883	30.448	9.803	9.803	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.015	0.003	25.719	0.177	0.177	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.018	0.009	29.731	0.033	0.033	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.849	-0.905	31.161	-8.801	-8.801	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.069	-0.042	30.714	0.344	0.344	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.051	0.026	29.058	0.109	0.109	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.781	0.849	30.883	9.285	9.285	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.794	0.904	34.123	9.273	9.273	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.027	0.016	29.184	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.038	0.005	32.367	0.200	0.200	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.804	-0.902	31.041	-10.102	-10.102	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.863	-0.932	30.991	-8.887	-8.887	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.902	0.970	30.513	8.827	8.827	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.810	0.904	30.087	9.800	9.800	0.000	0.000	0.000	0.000
147	A	149	GLN	0	-0.016	-0.013	31.297	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.912	-0.958	31.424	-9.035	-9.035	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.027	0.010	27.455	0.065	0.065	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.845	0.905	25.535	11.092	11.092	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.038	0.012	23.829	0.235	0.235	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.042	-0.021	18.211	-0.318	-0.318	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.015	0.027	17.102	0.230	0.230	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.034	-0.017	13.961	-0.981	-0.981	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.040	0.018	12.968	1.154	1.154	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.057	-0.025	8.518	-2.476	-2.476	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.003	0.018	10.817	2.380	2.380	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.029	-0.015	10.995	-2.911	-2.911	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.020	0.013	11.683	1.494	1.494	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.880	-0.960	14.577	-14.106	-14.106	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.049	-0.022	16.545	0.459	0.459	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.002	-0.010	13.609	-0.200	-0.200	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.012	0.014	16.733	0.584	0.584	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.007	0.017	19.207	0.595	0.595	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.065	-0.035	15.902	0.242	0.242	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.067	0.030	15.632	-0.318	-0.318	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.029	0.010	16.534	0.767	0.767	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.015	-0.019	17.457	-0.679	-0.679	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.042	0.034	16.403	0.540	0.540	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.022	-0.026	13.783	-1.258	-1.258	0.000	0.000	0.000	0.000
171	A	173	HIS	1	0.860	0.949	15.554	16.567	16.567	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.008	-0.007	15.605	-1.379	-1.379	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.001	0.000	17.582	0.781	0.781	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.027	0.005	18.839	-0.594	-0.594	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.015	0.003	21.519	0.312	0.312	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.715	-0.856	22.942	-11.162	-11.162	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.829	-0.904	24.710	-12.398	-12.398	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-1.001	-0.996	26.264	-9.406	-9.406	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.764	0.880	21.545	12.957	12.957	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.000	-0.002	27.670	0.216	0.216	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.066	-0.057	27.358	0.166	0.166	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.025	-0.003	25.030	-0.413	-0.413	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.006	0.004	23.863	0.471	0.471	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.049	-0.034	21.101	-1.009	-1.009	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.023	-0.031	21.429	0.617	0.617	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.023	0.006	23.030	-0.247	-0.247	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.845	-0.936	25.690	-10.806	-10.806	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.042	-0.032	20.308	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.848	-0.915	26.099	-9.806	-9.806	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.032	-0.019	22.277	0.014	0.014	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.905	-0.955	25.726	-9.598	-9.598	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.871	-0.928	24.695	-11.707	-11.707	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.010	0.017	20.572	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.017	-0.010	16.201	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.014	0.018	13.698	-0.341	-0.341	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.924	-0.978	11.082	-21.629	-21.629	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.066	0.029	7.511	-0.516	-0.516	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.051	0.027	6.053	-3.843	-3.843	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.027	-0.023	8.870	4.131	4.131	0.000	0.000	0.000	0.000
205	A	207	GLN	0	0.002	0.003	10.497	0.385	0.385	0.000	0.000	0.000	0.000
206	A	208	HIS	0	-0.059	-0.036	13.967	0.532	0.532	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.042	0.012	16.546	0.312	0.312	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.036	0.033	20.348	0.069	0.069	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.008	-0.016	22.666	0.671	0.671	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.011	-0.003	24.690	0.643	0.643	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.051	-0.027	26.990	0.371	0.371	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.815	-0.903	28.536	-8.991	-8.991	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.021	-0.041	30.860	0.163	0.163	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.004	-0.015	23.696	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.045	-0.010	28.141	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.797	0.883	29.879	9.046	9.046	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.005	0.025	30.771	0.320	0.320	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.925	0.963	31.765	8.808	8.808	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.008	-0.008	27.120	0.273	0.273	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.907	-0.948	31.116	-9.487	-9.487	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.005	-0.017	25.039	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.819	0.900	29.499	8.712	8.712	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.817	-0.907	31.609	-9.194	-9.194	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.020	0.029	25.805	-0.147	-0.147	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.018	-0.008	25.485	-0.398	-0.398	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.902	-0.958	26.524	-10.942	-10.942	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.775	-0.872	28.776	-10.257	-10.257	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.021	-0.020	22.201	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.864	0.925	25.036	11.603	11.603	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.849	-0.871	26.532	-9.190	-9.190	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.024	-0.017	26.595	0.198	0.198	0.000	0.000	0.000	0.000
232	A	234	GLU	-2	-1.693	-1.814	20.611	-27.345	-27.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)