FMO DATABASE

FMODB ID: N65MQ

Calculation Name: 1XP3-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XP3

Chain ID: A

ChEMBL ID:

UniProt ID: Q81LV1

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4331035.770808
FMO2-HF: Nuclear repulsion	4215891.321425
FMO2-HF: Total energy	-115144.449383
FMO2-MP2: Total energy	-115480.514862

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-73.836	-65.152	3.787	-3.168	-9.303	-0.023

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.919

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	4	ILE	0	0.026	0.009	2.556	3.166	6.122	1.024	-0.938	-3.043	-0.005
4	A	5	GLY	0	0.071	0.026	4.243	0.552	0.639	0.000	-0.023	-0.063	0.000
28	A	29	THR	0	0.002	-0.010	4.273	2.274	2.559	-0.001	-0.099	-0.184	0.000
246	A	247	VAL	0	-0.032	-0.017	2.388	-3.479	-2.912	0.991	-0.306	-1.252	-0.003
247	A	248	HIS	1	0.786	0.867	2.910	29.089	31.742	0.910	-1.283	-2.279	-0.013
248	A	249	HIS	0	0.039	0.029	4.443	-0.829	-0.789	-0.001	-0.004	-0.035	0.000
253	A	254	HIS	0	0.009	-0.001	4.390	-11.277	-11.123	-0.001	-0.022	-0.130	0.000
256	A	257	LYS	1	0.784	0.896	2.813	50.080	50.920	0.303	-0.188	-0.956	0.000
281	A	282	LEU	0	-0.011	0.011	4.024	-0.383	-0.256	-0.001	-0.018	-0.109	0.000
282	A	283	LYS	1	0.849	0.945	2.521	37.505	38.423	0.564	-0.273	-1.209	-0.002
283	A	284	ASN	0	0.005	-0.009	4.447	-1.292	-1.235	-0.001	-0.014	-0.043	0.000
5	A	6	SER	0	-0.028	-0.004	7.745	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.017	0.016	11.155	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.042	0.006	13.929	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.009	-0.018	16.652	0.702	0.702	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.037	0.007	20.390	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.020	-0.019	22.612	0.332	0.332	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.022	0.027	25.523	0.486	0.486	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.926	0.943	28.067	9.402	9.402	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.870	0.915	24.409	12.784	12.784	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.036	0.002	24.964	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.078	0.043	18.695	-0.363	-0.363	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.016	-0.004	20.068	-0.675	-0.675	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.014	0.001	20.451	-0.430	-0.430	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.035	0.027	17.593	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.026	-0.007	15.831	-1.482	-1.482	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.842	-0.920	15.893	-14.482	-14.482	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.780	-0.863	16.446	-16.774	-16.774	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.026	0.025	11.970	-0.675	-0.675	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.005	-0.001	11.889	-1.674	-1.674	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.095	-0.051	13.486	-0.343	-0.343	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.057	-0.071	11.178	0.456	0.456	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.005	0.001	9.576	-1.393	-1.393	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.067	-0.028	7.074	-4.318	-4.318	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.060	-0.041	6.697	1.119	1.119	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.039	0.003	9.109	0.308	0.308	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.010	0.026	11.549	0.311	0.311	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.016	0.009	14.289	0.600	0.600	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.051	0.032	18.013	0.359	0.359	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.025	-0.047	21.318	0.132	0.132	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.006	-0.021	23.856	0.569	0.569	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.031	0.001	24.593	-0.375	-0.375	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.036	0.014	22.683	0.181	0.181	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.050	0.033	25.040	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.064	-0.048	28.412	0.308	0.308	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.105	0.043	29.229	-0.413	-0.413	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.932	0.971	31.485	8.857	8.857	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.828	0.919	25.376	11.150	11.150	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.875	0.937	28.962	10.537	10.537	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.048	0.029	30.755	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.075	0.035	27.996	-0.341	-0.341	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.871	-0.942	29.016	-10.227	-10.227	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.911	-0.957	30.710	-9.657	-9.657	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.040	-0.027	25.169	-0.259	-0.259	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.045	-0.038	25.190	-0.373	-0.373	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.042	0.018	22.712	-0.470	-0.470	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.930	-0.947	22.939	-12.050	-12.050	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.027	0.004	23.291	-0.512	-0.512	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.013	0.002	21.176	-0.481	-0.481	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.984	0.988	18.766	14.730	14.730	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.991	1.014	18.535	12.061	12.061	0.000	0.000	0.000	0.000
56	A	57	HIS	0	0.023	0.027	17.271	-0.895	-0.895	0.000	0.000	0.000	0.000
57	A	58	MET	0	0.001	0.009	14.456	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.940	-0.966	14.271	-17.432	-17.432	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.073	-0.048	15.214	-0.581	-0.581	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.074	-0.046	13.739	0.162	0.162	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.003	0.018	10.734	-1.851	-1.851	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.066	-0.031	9.590	-3.290	-3.290	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.923	-0.965	9.153	-27.622	-27.622	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.887	-0.958	10.191	-25.545	-25.545	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.034	0.009	11.556	-1.825	-1.825	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.024	-0.008	11.803	0.764	0.764	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.048	0.025	14.833	0.403	0.403	0.000	0.000	0.000	0.000
68	A	69	HIS	1	0.784	0.877	17.412	14.484	14.484	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.057	0.035	19.790	0.455	0.455	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.044	-0.007	23.254	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.031	0.003	23.049	0.432	0.432	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.064	-0.030	25.820	0.253	0.253	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.052	-0.002	27.637	0.429	0.429	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.002	-0.012	28.675	-0.330	-0.330	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.047	0.022	29.277	0.336	0.336	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.068	0.028	31.647	0.150	0.150	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.061	-0.020	32.950	0.381	0.381	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.051	0.016	35.851	0.043	0.043	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.020	-0.006	39.287	0.136	0.136	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.942	0.972	39.581	7.745	7.745	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.058	0.030	39.717	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.839	-0.925	39.901	-7.393	-7.393	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.094	-0.051	35.321	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.023	0.001	34.833	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.010	0.005	35.169	-0.226	-0.226	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.002	0.011	33.427	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.008	-0.016	31.738	-0.275	-0.275	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.026	0.009	31.040	-0.398	-0.398	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.851	-0.922	32.156	-8.815	-8.815	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.077	-0.047	26.512	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.011	-0.008	26.519	-0.397	-0.397	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.894	0.951	27.990	8.638	8.638	0.000	0.000	0.000	0.000
93	A	94	MET	0	0.023	0.014	29.818	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.807	-0.874	24.066	-12.635	-12.635	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.023	0.021	25.046	-0.645	-0.645	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.936	-0.941	25.871	-10.311	-10.311	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.870	0.904	25.842	10.835	10.835	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.044	-0.056	20.422	-0.505	-0.505	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.004	-0.014	22.026	-0.685	-0.685	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.022	0.007	24.224	0.033	0.033	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.070	-0.034	20.066	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.007	-0.004	20.753	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.017	-0.013	15.276	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.006	0.006	15.370	-1.552	-1.552	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.933	0.961	11.878	24.482	24.482	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.011	0.004	14.466	1.164	1.164	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.006	0.012	17.280	-0.298	-0.298	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.007	-0.012	15.470	0.287	0.287	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.004	0.005	18.712	0.518	0.518	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.018	-0.008	21.044	-0.609	-0.609	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.004	0.012	22.711	0.396	0.396	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.055	0.014	25.665	0.358	0.358	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.038	-0.026	28.261	-0.193	-0.193	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.100	0.055	30.930	0.356	0.356	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.091	-0.042	34.090	0.266	0.266	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.018	0.009	35.986	0.209	0.209	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.045	-0.014	37.822	0.161	0.161	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.043	0.021	36.725	0.110	0.110	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.010	-0.012	32.164	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.872	-0.930	33.595	-8.509	-8.509	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.009	-0.005	35.664	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.015	0.009	33.823	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.018	0.001	29.891	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.007	-0.012	32.367	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.045	-0.021	35.185	0.179	0.179	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.001	0.008	28.121	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.025	0.006	30.933	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.860	0.954	31.972	7.941	7.941	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.031	-0.002	32.797	0.043	0.043	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.003	-0.012	26.613	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.005	-0.005	30.323	-0.253	-0.253	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.877	-0.936	33.184	-8.138	-8.138	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.093	-0.041	28.274	0.042	0.042	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.025	-0.004	26.034	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.011	-0.021	29.383	0.284	0.284	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.003	-0.013	28.986	-0.372	-0.372	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.888	-0.926	28.655	-10.453	-10.453	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.011	0.009	24.697	0.233	0.233	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.001	-0.015	22.726	-0.163	-0.163	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.036	-0.003	20.878	-0.831	-0.831	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.009	0.010	19.142	1.045	1.045	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.007	-0.004	20.345	-0.272	-0.272	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.008	-0.001	16.561	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.026	0.004	18.560	0.173	0.173	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.828	-0.923	17.088	-16.370	-16.370	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.000	0.005	16.959	0.943	0.943	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.048	-0.012	19.222	-0.469	-0.469	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.007	-0.013	21.834	-0.108	-0.108	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.024	-0.021	22.833	0.252	0.252	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.844	0.928	26.040	11.032	11.032	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.024	-0.020	27.721	0.051	0.051	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.030	-0.019	31.194	0.119	0.119	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.795	-0.897	24.971	-11.476	-11.476	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.062	-0.025	27.851	0.331	0.331	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.062	0.016	24.402	-0.280	-0.280	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.858	0.951	22.971	9.927	9.927	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.040	-0.047	23.511	0.082	0.082	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.065	0.019	18.504	-0.255	-0.255	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.795	-0.879	23.181	-11.118	-11.118	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.856	-0.924	26.269	-10.221	-10.221	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.016	-0.008	20.895	0.134	0.134	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.032	0.021	24.352	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.955	0.983	25.755	9.183	9.183	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.035	-0.027	26.252	0.287	0.287	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.001	-0.005	22.056	0.093	0.093	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.920	-0.961	26.548	-10.388	-10.388	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.045	-0.014	29.657	0.299	0.299	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.046	-0.022	27.956	0.269	0.269	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.917	0.957	30.418	8.621	8.621	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.005	-0.001	29.256	0.253	0.253	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.033	0.016	26.364	-0.627	-0.627	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.796	-0.899	24.209	-11.829	-11.829	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.787	0.889	23.139	11.480	11.480	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.032	-0.004	22.246	-0.267	-0.267	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.010	-0.003	16.810	-0.317	-0.317	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.003	-0.001	16.030	0.669	0.669	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.030	-0.014	14.245	-1.576	-1.576	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.029	0.025	12.626	1.052	1.052	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.758	-0.876	12.421	-18.289	-18.289	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.028	0.010	10.890	0.472	0.472	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.061	-0.003	13.961	1.084	1.084	0.000	0.000	0.000	0.000
182	A	183	HIS	1	0.812	0.882	16.907	15.153	15.153	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.050	0.000	15.948	0.566	0.566	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.011	0.017	17.736	0.718	0.718	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.796	-0.888	19.480	-11.719	-11.719	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.038	0.027	21.729	0.569	0.569	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.027	-0.020	22.663	0.449	0.449	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.016	0.022	19.607	0.051	0.051	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.850	-0.926	19.988	-13.322	-13.322	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.038	-0.024	13.987	-0.250	-0.250	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.028	-0.007	15.234	-0.922	-0.922	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.084	-0.070	17.155	-0.447	-0.447	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.000	-0.001	18.641	-0.186	-0.186	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.035	0.029	11.345	0.046	0.046	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.752	-0.861	13.929	-18.852	-18.852	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.005	0.021	16.334	0.280	0.280	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.005	-0.005	17.362	0.243	0.243	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.015	-0.001	12.738	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.020	-0.027	16.605	0.163	0.163	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.951	-0.969	19.681	-11.638	-11.638	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.001	-0.011	16.488	0.244	0.244	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.885	-0.941	18.280	-14.807	-14.807	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.884	0.943	19.872	12.075	12.075	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.041	-0.014	22.893	0.506	0.506	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.038	-0.019	19.899	0.323	0.323	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.028	0.034	20.181	0.052	0.052	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.005	-0.040	13.206	-0.621	-0.621	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.929	-0.955	14.931	-18.336	-18.336	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.836	0.924	16.527	13.569	13.569	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.051	-0.013	11.401	0.141	0.141	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.006	-0.003	11.857	-1.846	-1.846	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.016	-0.020	10.569	-1.253	-1.253	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.028	0.016	6.924	1.077	1.077	0.000	0.000	0.000	0.000
214	A	215	HIS	1	0.816	0.906	9.494	17.550	17.550	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.003	-0.002	6.313	0.447	0.447	0.000	0.000	0.000	0.000
216	A	217	ASN	0	0.004	-0.028	9.781	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.641	-0.811	13.179	-15.683	-15.683	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.034	-0.047	15.205	0.421	0.421	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.800	0.880	18.936	12.780	12.780	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.127	-0.070	22.139	0.574	0.574	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.095	0.044	22.501	-0.374	-0.374	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.944	0.985	21.767	11.519	11.519	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.006	-0.006	23.421	0.421	0.421	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.071	-0.023	25.169	0.396	0.396	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.031	0.023	25.458	0.294	0.294	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.876	0.923	24.896	9.980	9.980	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.799	-0.893	20.373	-13.277	-13.277	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.898	0.955	22.074	11.120	11.120	0.000	0.000	0.000	0.000
229	A	230	HIS	1	0.859	0.926	16.576	15.409	15.409	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.798	-0.885	17.443	-12.511	-12.511	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.044	-0.042	14.772	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.035	-0.032	8.963	0.466	0.466	0.000	0.000	0.000	0.000
233	A	234	GLY	0	-0.022	-0.025	12.352	-0.178	-0.178	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.010	0.001	14.237	0.633	0.633	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.035	-0.014	16.933	0.755	0.755	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.062	-0.040	18.766	0.077	0.077	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.053	-0.006	14.101	0.119	0.119	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.078	0.042	15.600	-0.131	-0.131	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.011	-0.029	8.155	-0.792	-0.792	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.941	0.973	10.835	14.387	14.387	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.048	0.038	11.699	-1.104	-1.104	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.018	0.006	9.596	-1.385	-1.385	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.032	-0.016	6.553	-3.481	-3.481	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.058	-0.047	6.765	-3.907	-3.907	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.002	-0.002	7.908	-1.545	-1.545	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.005	0.001	6.898	-2.595	-2.595	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.016	-0.002	8.852	-0.926	-0.926	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.030	0.024	7.423	0.496	0.496	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.031	-0.010	5.018	-3.652	-3.652	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.040	0.046	7.020	0.641	0.641	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.021	-0.007	5.523	-5.670	-5.670	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.022	-0.019	6.402	-1.274	-1.274	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.006	0.002	8.096	1.266	1.266	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.848	-0.945	10.786	-16.630	-16.630	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.023	-0.032	12.625	1.116	1.116	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.046	-0.012	15.106	0.144	0.144	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.032	0.008	17.605	-0.208	-0.208	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.002	0.012	18.073	0.606	0.606	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.013	0.001	20.843	0.117	0.117	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.938	-0.942	24.425	-10.143	-10.143	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.787	-0.897	27.368	-8.794	-8.794	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.811	0.887	30.134	8.400	8.400	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.986	1.012	28.500	9.514	9.514	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.971	-0.998	27.170	-10.433	-10.433	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.879	0.920	23.025	11.252	11.252	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.863	0.951	19.756	12.218	12.218	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.033	0.034	16.178	0.013	0.013	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.024	0.001	13.829	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	275	TYR	0	-0.019	-0.022	11.168	-0.746	-0.746	0.000	0.000	0.000	0.000
275	A	276	LYS	1	1.027	1.020	9.832	16.861	16.861	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.036	0.026	9.768	-1.517	-1.517	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.711	-0.829	9.480	-19.772	-19.772	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.008	-0.004	5.045	-2.491	-2.491	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.960	-0.980	5.313	-24.681	-24.681	0.000	0.000	0.000	0.000
280	A	281	MET	0	0.009	0.050	7.358	-0.242	-0.242	0.000	0.000	0.000	0.000
284	A	285	GLY	0	-0.031	-0.006	7.473	1.434	1.434	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.028	-0.009	8.866	1.536	1.536	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.020	-0.011	11.382	-1.070	-1.070	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.789	-0.890	13.435	-14.946	-14.946	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.876	-0.951	15.540	-12.941	-12.941	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.010	0.006	18.568	0.452	0.452	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.035	-0.026	12.410	0.162	0.162	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.003	0.001	16.588	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.815	-0.914	18.881	-11.340	-11.340	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.821	0.884	16.500	15.066	15.066	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.011	0.007	14.570	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.764	0.866	18.373	11.466	11.466	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.066	-0.028	21.702	0.423	0.423	0.000	0.000	0.000	0.000
297	A	298	GLN	-1	-0.903	-0.932	17.141	-13.827	-13.827	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)