FMO DATABASE

FMODB ID: 7K3RK

Calculation Name: 1JK0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JK0

Chain ID: A

ChEMBL ID:

UniProt ID: P09938

Base Structure: X-ray

Registration Date: 2025-10-05

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5603165.374376
FMO2-HF: Nuclear repulsion	5466556.296231
FMO2-HF: Total energy	-136609.078145
FMO2-MP2: Total energy	-137009.339142

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:26:LEU)

Summations of interaction energy for fragment #1(A:26: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.
-175.679	-171.302	0.466	-1.523	-3.319	-0.005

Interaction energy analysis for fragmet #1(A:26:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.937

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	28	LYS	1	0.925	0.969	2.356	41.261	44.116	0.448	-1.084	-2.219	-0.003
4	A	29	GLU	-1	-0.842	-0.892	3.249	-51.991	-50.860	0.020	-0.322	-0.829	-0.002
5	A	30	LEU	0	0.020	0.014	4.613	6.832	7.057	-0.001	-0.034	-0.189	0.000
104	A	129	ASN	0	-0.060	-0.028	4.015	-8.832	-8.666	-0.001	-0.083	-0.082	0.000
6	A	31	GLU	-1	-0.872	-0.943	6.510	-24.054	-24.054	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.061	-0.035	7.636	4.101	4.101	0.000	0.000	0.000	0.000
8	A	33	LEU	0	0.008	-0.004	7.551	2.479	2.479	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.845	0.926	9.511	30.348	30.348	0.000	0.000	0.000	0.000
10	A	35	GLU	-1	-0.949	-0.974	12.200	-17.330	-17.330	0.000	0.000	0.000	0.000
11	A	36	GLU	-1	-0.986	-0.990	12.441	-21.840	-21.840	0.000	0.000	0.000	0.000
12	A	37	ASN	0	-0.028	-0.014	15.047	2.446	2.446	0.000	0.000	0.000	0.000
13	A	38	ARG	1	0.894	0.951	16.186	18.481	18.481	0.000	0.000	0.000	0.000
14	A	39	VAL	0	0.002	-0.013	18.279	0.720	0.720	0.000	0.000	0.000	0.000
15	A	40	LYS	1	0.924	0.974	20.635	14.435	14.435	0.000	0.000	0.000	0.000
16	A	41	SER	0	0.070	0.030	18.622	0.917	0.917	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.814	-0.905	21.020	-14.831	-14.831	0.000	0.000	0.000	0.000
18	A	43	MET	0	-0.065	-0.021	23.175	0.742	0.742	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.027	0.009	22.584	0.539	0.539	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.948	0.989	22.183	13.513	13.513	0.000	0.000	0.000	0.000
21	A	46	GLU	-1	-0.874	-0.924	25.483	-10.087	-10.087	0.000	0.000	0.000	0.000
22	A	47	LYS	1	0.790	0.890	28.473	10.633	10.633	0.000	0.000	0.000	0.000
23	A	48	LEU	0	0.067	0.035	26.112	0.368	0.368	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.086	-0.042	28.671	0.413	0.413	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.813	0.895	30.374	10.124	10.124	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.723	-0.851	32.667	-9.403	-9.403	0.000	0.000	0.000	0.000
27	A	52	ALA	0	0.007	0.015	33.785	0.346	0.346	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.976	-0.976	35.706	-7.720	-7.720	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.005	-0.023	38.008	0.125	0.125	0.000	0.000	0.000	0.000
30	A	55	HIS	0	-0.005	0.024	38.654	0.264	0.264	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.973	0.985	37.436	8.616	8.616	0.000	0.000	0.000	0.000
32	A	57	ALA	0	0.002	-0.001	42.367	0.260	0.260	0.000	0.000	0.000	0.000
33	A	58	TYR	0	0.003	0.015	43.384	0.290	0.290	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.068	0.034	43.027	0.249	0.249	0.000	0.000	0.000	0.000
35	A	60	LYS	1	0.928	0.968	46.242	6.658	6.658	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.063	-0.050	47.682	0.191	0.191	0.000	0.000	0.000	0.000
37	A	62	HIS	1	0.868	0.932	48.215	6.852	6.852	0.000	0.000	0.000	0.000
38	A	63	GLN	0	0.007	0.008	50.522	0.102	0.102	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.007	-0.006	51.864	0.040	0.040	0.000	0.000	0.000	0.000
40	A	65	HIS	0	-0.035	-0.022	50.985	0.174	0.174	0.000	0.000	0.000	0.000
41	A	66	ARG	1	0.767	0.833	45.111	7.110	7.110	0.000	0.000	0.000	0.000
42	A	67	HIS	0	0.007	0.010	51.061	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	68	LYS	1	0.951	0.965	53.951	5.628	5.628	0.000	0.000	0.000	0.000
44	A	69	LEU	0	-0.015	0.004	49.536	0.054	0.054	0.000	0.000	0.000	0.000
45	A	70	LYS	1	0.856	0.907	47.653	6.710	6.710	0.000	0.000	0.000	0.000
46	A	71	GLU	-1	-0.978	-0.978	52.292	-5.480	-5.480	0.000	0.000	0.000	0.000
47	A	72	MET	0	0.011	-0.010	54.965	0.075	0.075	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.781	-0.861	48.775	-6.667	-6.667	0.000	0.000	0.000	0.000
49	A	74	LYS	1	0.930	0.960	53.217	5.596	5.596	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.935	-0.962	56.044	-5.353	-5.353	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.759	-0.863	51.881	-6.088	-6.088	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.017	-0.017	54.734	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	78	LEU	0	-0.004	0.006	48.595	0.021	0.021	0.000	0.000	0.000	0.000
54	A	79	LEU	0	-0.010	-0.006	48.751	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	80	ASN	0	-0.071	-0.033	52.573	0.078	0.078	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.903	-0.949	56.139	-5.645	-5.645	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.851	-0.930	57.943	-5.225	-5.225	0.000	0.000	0.000	0.000
58	A	83	LYS	1	0.950	0.953	60.188	5.199	5.199	0.000	0.000	0.000	0.000
59	A	84	GLU	-1	-0.964	-0.957	63.041	-4.895	-4.895	0.000	0.000	0.000	0.000
60	A	85	ARG	1	0.722	0.831	55.629	5.740	5.740	0.000	0.000	0.000	0.000
61	A	86	THR	0	0.026	0.011	61.079	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.034	-0.020	62.026	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	88	LEU	0	0.043	0.023	55.570	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.000	0.005	57.519	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	90	PRO	0	-0.064	-0.047	58.289	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	91	ILE	0	0.025	0.024	54.959	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	92	LYS	1	0.898	0.966	56.984	5.356	5.356	0.000	0.000	0.000	0.000
68	A	93	TYR	0	0.027	0.012	52.237	0.007	0.007	0.000	0.000	0.000	0.000
69	A	94	HIS	0	0.026	-0.001	52.188	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.854	-0.922	49.175	-6.344	-6.344	0.000	0.000	0.000	0.000
71	A	96	ILE	0	0.024	0.028	47.525	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	97	TRP	0	0.016	0.002	47.774	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.005	0.001	48.470	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	99	ALA	0	0.015	0.013	43.975	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	100	TYR	0	-0.033	-0.033	44.204	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.818	0.884	45.377	6.335	6.335	0.000	0.000	0.000	0.000
77	A	102	ARG	1	0.918	0.959	42.684	7.231	7.231	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.044	0.042	41.052	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	104	GLU	-1	-0.811	-0.877	41.723	-6.723	-6.723	0.000	0.000	0.000	0.000
80	A	105	ALA	0	-0.069	-0.043	44.039	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.054	-0.039	38.628	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	107	PHE	0	-0.066	-0.031	38.672	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	108	TRP	0	-0.052	-0.028	30.577	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	109	THR	0	-0.051	-0.044	35.950	0.010	0.010	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.072	0.028	31.467	-0.200	-0.200	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.928	-0.978	32.015	-9.244	-9.244	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.896	-0.928	34.312	-8.677	-8.677	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.062	-0.019	27.424	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.844	-0.890	29.938	-10.761	-10.761	0.000	0.000	0.000	0.000
90	A	115	LEU	0	0.027	0.010	24.280	-0.420	-0.420	0.000	0.000	0.000	0.000
91	A	116	SER	0	-0.126	-0.082	25.384	-0.543	-0.543	0.000	0.000	0.000	0.000
92	A	117	LYS	1	0.928	0.952	24.427	12.346	12.346	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.706	-0.839	21.618	-14.090	-14.090	0.000	0.000	0.000	0.000
94	A	119	ILE	0	0.025	0.010	19.419	-0.934	-0.934	0.000	0.000	0.000	0.000
95	A	120	HIS	0	-0.059	-0.010	19.993	-0.497	-0.497	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.809	-0.923	19.291	-15.053	-15.053	0.000	0.000	0.000	0.000
97	A	122	TRP	0	0.084	0.024	14.135	-1.182	-1.182	0.000	0.000	0.000	0.000
98	A	123	ASN	0	-0.077	-0.039	14.600	-2.477	-2.477	0.000	0.000	0.000	0.000
99	A	124	ASN	0	-0.046	-0.032	15.199	-1.404	-1.404	0.000	0.000	0.000	0.000
100	A	125	ARG	1	0.726	0.854	16.747	15.334	15.334	0.000	0.000	0.000	0.000
101	A	126	MET	0	0.001	0.031	13.123	0.122	0.122	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.002	-0.001	8.573	-3.620	-3.620	0.000	0.000	0.000	0.000
103	A	128	GLU	-1	-0.823	-0.911	5.475	-34.367	-34.367	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.774	-0.879	6.679	-20.540	-20.540	0.000	0.000	0.000	0.000
106	A	131	ARG	1	0.857	0.918	9.579	29.472	29.472	0.000	0.000	0.000	0.000
107	A	132	PHE	0	-0.019	-0.001	6.995	1.485	1.485	0.000	0.000	0.000	0.000
108	A	133	PHE	0	0.062	0.018	9.108	1.862	1.862	0.000	0.000	0.000	0.000
109	A	134	ILE	0	0.029	0.011	11.372	1.605	1.605	0.000	0.000	0.000	0.000
110	A	135	SER	0	-0.016	-0.023	12.491	1.617	1.617	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.889	0.945	9.843	28.661	28.661	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.011	0.013	14.737	1.132	1.132	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.003	-0.003	17.288	1.020	1.020	0.000	0.000	0.000	0.000
114	A	139	ALA	0	0.019	0.010	17.093	0.862	0.862	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.018	-0.023	16.241	0.469	0.469	0.000	0.000	0.000	0.000
116	A	141	PHE	0	-0.011	-0.004	20.502	0.538	0.538	0.000	0.000	0.000	0.000
117	A	142	ALA	0	0.046	0.026	22.171	0.525	0.525	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.074	-0.034	21.593	0.494	0.494	0.000	0.000	0.000	0.000
119	A	144	SER	0	-0.068	-0.050	23.667	0.315	0.315	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.840	-0.901	26.840	-11.013	-11.013	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.038	0.023	29.044	0.398	0.398	0.000	0.000	0.000	0.000
122	A	147	ILE	0	-0.053	-0.035	27.146	0.343	0.343	0.000	0.000	0.000	0.000
123	A	148	VAL	0	0.021	0.015	30.614	0.301	0.301	0.000	0.000	0.000	0.000
124	A	149	ASN	0	-0.023	-0.006	33.221	0.498	0.498	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.878	-0.941	35.582	-8.380	-8.380	0.000	0.000	0.000	0.000
126	A	151	ASN	0	-0.001	-0.010	36.118	0.395	0.395	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.024	0.007	36.295	0.265	0.265	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.014	-0.003	39.442	0.284	0.284	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.970	-0.963	41.027	-7.374	-7.374	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.037	-0.025	40.297	0.159	0.159	0.000	0.000	0.000	0.000
131	A	156	PHE	0	0.019	0.011	39.495	0.043	0.043	0.000	0.000	0.000	0.000
132	A	157	SER	0	-0.044	-0.023	43.403	0.252	0.252	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.050	-0.034	45.226	0.210	0.210	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.852	-0.907	45.862	-6.839	-6.839	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.001	-0.013	46.126	0.037	0.037	0.000	0.000	0.000	0.000
136	A	161	GLN	0	-0.017	0.009	49.382	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	162	ILE	0	-0.025	-0.003	50.440	0.132	0.132	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.023	0.005	51.158	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.741	-0.857	50.524	-6.064	-6.064	0.000	0.000	0.000	0.000
140	A	165	ALA	0	0.033	0.007	47.105	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.855	0.931	46.238	6.346	6.346	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.052	-0.026	46.714	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	168	PHE	0	-0.020	-0.002	39.981	-0.082	-0.082	0.000	0.000	0.000	0.000
144	A	169	TYR	0	0.058	0.015	41.067	-0.197	-0.197	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.001	0.005	41.837	-0.155	-0.155	0.000	0.000	0.000	0.000
146	A	171	PHE	0	-0.003	-0.013	40.283	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	172	GLN	0	0.036	0.010	37.383	-0.275	-0.275	0.000	0.000	0.000	0.000
148	A	173	ILE	0	0.020	0.011	37.425	-0.230	-0.230	0.000	0.000	0.000	0.000
149	A	174	MET	0	-0.071	-0.008	37.472	-0.216	-0.216	0.000	0.000	0.000	0.000
150	A	175	ILE	0	0.046	0.008	35.049	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.802	-0.899	31.906	-10.255	-10.255	0.000	0.000	0.000	0.000
152	A	177	ASN	0	-0.046	-0.023	32.535	-0.452	-0.452	0.000	0.000	0.000	0.000
153	A	178	ILE	0	0.046	0.031	32.931	-0.234	-0.234	0.000	0.000	0.000	0.000
154	A	179	HIS	1	0.746	0.858	29.492	9.626	9.626	0.000	0.000	0.000	0.000
155	A	180	SER	0	-0.008	-0.014	28.494	-0.424	-0.424	0.000	0.000	0.000	0.000
156	A	181	GLU	-1	-0.929	-0.956	28.062	-10.011	-10.011	0.000	0.000	0.000	0.000
157	A	182	THR	0	0.000	-0.013	26.770	-0.313	-0.313	0.000	0.000	0.000	0.000
158	A	183	TYR	0	-0.003	-0.016	23.392	-0.347	-0.347	0.000	0.000	0.000	0.000
159	A	184	SER	0	-0.015	-0.009	23.530	-0.702	-0.702	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.009	0.014	24.479	-0.405	-0.405	0.000	0.000	0.000	0.000
161	A	186	LEU	0	-0.014	0.000	21.727	-0.380	-0.380	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.026	-0.014	19.065	-0.783	-0.783	0.000	0.000	0.000	0.000
163	A	188	ASP	-1	-0.933	-0.955	20.269	-13.146	-13.146	0.000	0.000	0.000	0.000
164	A	189	THR	0	-0.043	-0.041	22.494	0.066	0.066	0.000	0.000	0.000	0.000
165	A	190	TYR	0	-0.074	-0.086	17.443	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	191	ILE	0	-0.061	-0.027	15.048	-1.148	-1.148	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.927	0.975	17.570	14.576	14.576	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.786	-0.872	16.093	-16.935	-16.935	0.000	0.000	0.000	0.000
169	A	194	PRO	0	0.034	0.006	17.603	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	195	LYS	1	0.818	0.894	12.901	20.022	20.022	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.929	-0.955	12.491	-22.643	-22.643	0.000	0.000	0.000	0.000
172	A	197	SER	0	0.023	0.013	14.351	-0.737	-0.737	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.931	-0.965	17.022	-15.288	-15.288	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.037	-0.035	11.179	-0.540	-0.540	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.073	-0.020	12.929	-1.165	-1.165	0.000	0.000	0.000	0.000
176	A	201	PHE	0	0.061	0.028	13.889	-0.211	-0.211	0.000	0.000	0.000	0.000
177	A	202	ASN	0	-0.054	-0.033	15.325	0.351	0.351	0.000	0.000	0.000	0.000
178	A	203	ALA	0	-0.055	-0.030	11.494	0.019	0.019	0.000	0.000	0.000	0.000
179	A	204	ILE	0	-0.008	0.008	13.440	-0.712	-0.712	0.000	0.000	0.000	0.000
180	A	205	HIS	0	0.018	-0.013	16.329	0.356	0.356	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.078	-0.038	15.359	0.312	0.312	0.000	0.000	0.000	0.000
182	A	207	ILE	0	-0.027	0.009	14.785	-0.363	-0.363	0.000	0.000	0.000	0.000
183	A	208	PRO	0	0.001	-0.005	17.546	0.865	0.865	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.753	-0.884	19.423	-15.608	-15.608	0.000	0.000	0.000	0.000
185	A	210	ILE	0	-0.027	0.009	19.998	0.688	0.688	0.000	0.000	0.000	0.000
186	A	211	GLY	0	-0.010	-0.001	23.411	0.621	0.621	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.908	-0.966	24.276	-12.814	-12.814	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.947	0.983	25.795	12.540	12.540	0.000	0.000	0.000	0.000
189	A	214	ALA	0	0.007	0.007	27.449	0.461	0.461	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.900	-0.953	29.231	-9.735	-9.735	0.000	0.000	0.000	0.000
191	A	216	TRP	0	-0.058	-0.024	30.542	0.353	0.353	0.000	0.000	0.000	0.000
192	A	217	ALA	0	0.027	0.007	31.727	0.331	0.331	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.017	-0.013	33.417	0.371	0.371	0.000	0.000	0.000	0.000
194	A	219	ARG	1	0.734	0.845	31.659	10.063	10.063	0.000	0.000	0.000	0.000
195	A	220	TRP	0	-0.055	-0.053	35.119	0.498	0.498	0.000	0.000	0.000	0.000
196	A	221	ILE	0	-0.034	-0.016	34.997	0.163	0.163	0.000	0.000	0.000	0.000
197	A	222	GLN	0	-0.012	-0.011	34.729	0.036	0.036	0.000	0.000	0.000	0.000
198	A	223	ASP	-1	-0.899	-0.935	38.768	-7.482	-7.482	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.012	-0.004	40.949	0.129	0.129	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.932	-0.977	44.552	-6.754	-6.754	0.000	0.000	0.000	0.000
201	A	226	ALA	0	0.074	0.063	42.540	0.044	0.044	0.000	0.000	0.000	0.000
202	A	227	LEU	0	-0.037	-0.022	44.526	0.157	0.157	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.038	0.018	44.199	-0.159	-0.159	0.000	0.000	0.000	0.000
204	A	229	GLY	0	0.020	-0.006	43.972	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.771	-0.867	41.694	-7.425	-7.425	0.000	0.000	0.000	0.000
206	A	231	ARG	1	0.911	0.958	39.806	7.147	7.147	0.000	0.000	0.000	0.000
207	A	232	LEU	0	-0.030	-0.007	39.206	-0.205	-0.205	0.000	0.000	0.000	0.000
208	A	233	VAL	0	-0.018	0.003	37.496	-0.160	-0.160	0.000	0.000	0.000	0.000
209	A	234	ALA	0	0.028	0.022	35.559	-0.284	-0.284	0.000	0.000	0.000	0.000
210	A	235	PHE	0	-0.023	-0.018	34.541	-0.279	-0.279	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.038	0.009	34.761	-0.222	-0.222	0.000	0.000	0.000	0.000
212	A	237	SER	0	-0.019	-0.026	32.099	-0.232	-0.232	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.066	-0.027	30.469	-0.454	-0.454	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.833	-0.891	29.912	-10.018	-10.018	0.000	0.000	0.000	0.000
215	A	240	GLY	0	0.026	0.017	30.528	-0.255	-0.255	0.000	0.000	0.000	0.000
216	A	241	VAL	0	-0.053	-0.040	28.198	-0.129	-0.129	0.000	0.000	0.000	0.000
217	A	242	PHE	0	0.006	-0.010	25.522	-0.475	-0.475	0.000	0.000	0.000	0.000
218	A	243	PHE	0	0.051	0.038	22.401	-0.401	-0.401	0.000	0.000	0.000	0.000
219	A	244	SER	0	-0.056	-0.022	24.264	-0.246	-0.246	0.000	0.000	0.000	0.000
220	A	245	GLY	0	0.040	-0.006	21.437	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	246	SER	0	0.002	0.000	19.808	-0.736	-0.736	0.000	0.000	0.000	0.000
222	A	247	PHE	0	0.048	0.025	20.886	-0.350	-0.350	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.021	0.008	22.578	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	249	SER	0	-0.062	-0.052	17.295	-0.484	-0.484	0.000	0.000	0.000	0.000
225	A	250	ILE	0	0.034	0.018	18.598	-0.699	-0.699	0.000	0.000	0.000	0.000
226	A	251	PHE	0	0.057	0.018	20.654	0.035	0.035	0.000	0.000	0.000	0.000
227	A	252	TRP	0	-0.045	-0.027	16.324	0.951	0.951	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.017	-0.022	16.077	-0.425	-0.425	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.884	0.944	19.940	11.267	11.267	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.882	0.958	21.780	13.413	13.413	0.000	0.000	0.000	0.000
231	A	256	ARG	1	0.814	0.900	14.382	19.718	19.718	0.000	0.000	0.000	0.000
232	A	257	GLY	0	0.011	0.018	21.367	-0.227	-0.227	0.000	0.000	0.000	0.000
233	A	258	MET	0	-0.075	-0.033	16.221	-0.163	-0.163	0.000	0.000	0.000	0.000
234	A	259	MET	0	-0.015	0.022	18.219	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	260	PRO	0	0.010	0.011	21.649	0.195	0.195	0.000	0.000	0.000	0.000
236	A	261	GLY	0	0.089	0.049	25.034	0.359	0.359	0.000	0.000	0.000	0.000
237	A	262	LEU	0	-0.007	0.005	19.095	0.186	0.186	0.000	0.000	0.000	0.000
238	A	263	THR	0	-0.079	-0.056	22.389	0.391	0.391	0.000	0.000	0.000	0.000
239	A	264	PHE	0	0.001	0.008	24.697	0.245	0.245	0.000	0.000	0.000	0.000
240	A	265	SER	0	0.040	-0.005	25.986	0.156	0.156	0.000	0.000	0.000	0.000
241	A	266	ASN	0	-0.012	-0.015	23.954	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	267	GLU	-1	-0.881	-0.929	26.247	-10.242	-10.242	0.000	0.000	0.000	0.000
243	A	268	LEU	0	-0.025	-0.008	29.119	0.347	0.347	0.000	0.000	0.000	0.000
244	A	269	ILE	0	0.016	0.007	27.150	0.257	0.257	0.000	0.000	0.000	0.000
245	A	270	CYS	0	-0.054	-0.013	27.863	0.179	0.179	0.000	0.000	0.000	0.000
246	A	271	ARG	1	0.874	0.931	29.767	9.315	9.315	0.000	0.000	0.000	0.000
247	A	272	ASP	-1	-0.750	-0.834	32.993	-8.936	-8.936	0.000	0.000	0.000	0.000
248	A	273	GLU	0	0.012	-0.022	29.755	0.283	0.283	0.000	0.000	0.000	0.000
249	A	274	GLY	0	0.015	0.025	32.867	0.151	0.151	0.000	0.000	0.000	0.000
250	A	275	LEU	0	0.008	0.008	34.540	0.299	0.299	0.000	0.000	0.000	0.000
251	A	276	HIS	0	-0.044	-0.042	34.656	0.526	0.526	0.000	0.000	0.000	0.000
252	A	277	THR	0	-0.025	-0.020	34.371	0.108	0.108	0.000	0.000	0.000	0.000
253	A	278	ASP	-1	-0.921	-0.966	36.842	-8.118	-8.118	0.000	0.000	0.000	0.000
254	A	279	PHE	0	-0.057	-0.027	39.890	0.345	0.345	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.041	0.024	39.165	0.227	0.227	0.000	0.000	0.000	0.000
256	A	281	CYS	0	-0.020	-0.006	40.208	0.119	0.119	0.000	0.000	0.000	0.000
257	A	282	LEU	0	-0.027	-0.014	42.489	0.250	0.250	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.028	-0.005	44.202	0.257	0.257	0.000	0.000	0.000	0.000
259	A	284	PHE	0	0.054	0.031	43.839	0.195	0.195	0.000	0.000	0.000	0.000
260	A	285	ALA	0	-0.027	-0.017	45.939	0.151	0.151	0.000	0.000	0.000	0.000
261	A	286	HIS	1	0.746	0.846	48.412	6.571	6.571	0.000	0.000	0.000	0.000
262	A	287	LEU	0	-0.010	0.023	47.277	0.103	0.103	0.000	0.000	0.000	0.000
263	A	288	LYS	1	0.807	0.884	51.107	5.831	5.831	0.000	0.000	0.000	0.000
264	A	289	ASN	0	-0.078	-0.050	52.593	0.069	0.069	0.000	0.000	0.000	0.000
265	A	290	LYS	1	0.877	0.962	47.816	6.423	6.423	0.000	0.000	0.000	0.000
266	A	291	PRO	0	0.005	0.001	44.448	0.094	0.094	0.000	0.000	0.000	0.000
267	A	292	ASP	-1	-0.861	-0.923	46.157	-6.977	-6.977	0.000	0.000	0.000	0.000
268	A	293	PRO	0	0.045	0.013	44.119	-0.176	-0.176	0.000	0.000	0.000	0.000
269	A	294	ALA	0	-0.019	-0.001	42.350	-0.217	-0.217	0.000	0.000	0.000	0.000
270	A	295	ILE	0	-0.034	-0.015	40.860	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	296	VAL	0	-0.004	0.002	39.804	-0.217	-0.217	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.868	-0.932	37.822	-8.311	-8.311	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.760	0.847	34.531	8.941	8.941	0.000	0.000	0.000	0.000
274	A	299	ILE	0	0.002	0.010	35.202	-0.272	-0.272	0.000	0.000	0.000	0.000
275	A	300	VAL	0	0.045	0.020	33.182	-0.297	-0.297	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.022	-0.011	31.950	-0.407	-0.407	0.000	0.000	0.000	0.000
277	A	302	GLU	-1	-0.717	-0.817	30.643	-9.649	-9.649	0.000	0.000	0.000	0.000
278	A	303	ALA	0	0.029	0.023	29.097	-0.412	-0.412	0.000	0.000	0.000	0.000
279	A	304	VAL	0	-0.003	-0.001	27.445	-0.490	-0.490	0.000	0.000	0.000	0.000
280	A	305	GLU	-1	-0.881	-0.928	26.085	-11.085	-11.085	0.000	0.000	0.000	0.000
281	A	306	ILE	0	0.022	0.000	24.357	-0.604	-0.604	0.000	0.000	0.000	0.000
282	A	307	GLU	-1	-0.837	-0.921	22.936	-14.380	-14.380	0.000	0.000	0.000	0.000
283	A	308	GLN	0	-0.012	-0.021	21.704	-0.835	-0.835	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.767	0.878	19.708	14.814	14.814	0.000	0.000	0.000	0.000
285	A	310	TYR	0	0.076	0.039	18.300	-0.841	-0.841	0.000	0.000	0.000	0.000
286	A	311	PHE	0	-0.055	-0.028	16.116	-1.629	-1.629	0.000	0.000	0.000	0.000
287	A	312	LEU	0	-0.086	-0.042	16.059	-0.680	-0.680	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.858	-0.911	15.472	-19.654	-19.654	0.000	0.000	0.000	0.000
289	A	314	ALA	0	-0.002	0.008	13.621	-2.026	-2.026	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.049	-0.035	11.318	-2.999	-2.999	0.000	0.000	0.000	0.000
291	A	316	PRO	0	0.040	0.024	10.341	1.168	1.168	0.000	0.000	0.000	0.000
292	A	317	VAL	0	0.038	0.015	11.596	-1.694	-1.694	0.000	0.000	0.000	0.000
293	A	318	ALA	0	0.028	0.027	11.384	0.216	0.216	0.000	0.000	0.000	0.000
294	A	319	LEU	0	-0.067	-0.028	6.644	-1.689	-1.689	0.000	0.000	0.000	0.000
295	A	320	LEU	0	-0.028	-0.018	9.520	-1.048	-1.048	0.000	0.000	0.000	0.000
296	A	321	GLY	0	-0.015	-0.005	12.300	1.719	1.719	0.000	0.000	0.000	0.000
297	A	322	MET	0	-0.032	0.003	14.118	1.326	1.326	0.000	0.000	0.000	0.000
298	A	323	ASN	0	0.031	-0.001	15.743	-0.339	-0.339	0.000	0.000	0.000	0.000
299	A	324	ALA	0	0.074	0.029	16.693	0.449	0.449	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.923	-0.961	18.490	-14.029	-14.029	0.000	0.000	0.000	0.000
301	A	326	LEU	0	0.006	-0.004	21.940	0.562	0.562	0.000	0.000	0.000	0.000
302	A	327	MET	0	-0.019	0.017	19.062	0.245	0.245	0.000	0.000	0.000	0.000
303	A	328	ASN	0	0.013	-0.007	21.370	0.323	0.323	0.000	0.000	0.000	0.000
304	A	329	GLN	0	-0.001	-0.010	23.690	0.213	0.213	0.000	0.000	0.000	0.000
305	A	330	TYR	0	0.003	-0.007	24.575	0.631	0.631	0.000	0.000	0.000	0.000
306	A	331	VAL	0	0.020	0.018	23.704	0.440	0.440	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.909	-0.958	26.700	-10.730	-10.730	0.000	0.000	0.000	0.000
308	A	333	PHE	0	-0.034	-0.015	29.490	0.541	0.541	0.000	0.000	0.000	0.000
309	A	334	VAL	0	-0.034	-0.012	28.561	0.459	0.459	0.000	0.000	0.000	0.000
310	A	335	ALA	0	0.044	0.024	30.981	0.334	0.334	0.000	0.000	0.000	0.000
311	A	336	ASP	-1	-0.751	-0.886	32.676	-8.652	-8.652	0.000	0.000	0.000	0.000
312	A	337	ARG	1	0.880	0.943	31.526	10.015	10.015	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.028	0.023	34.372	0.269	0.269	0.000	0.000	0.000	0.000
314	A	339	LEU	0	-0.011	-0.017	36.239	0.286	0.286	0.000	0.000	0.000	0.000
315	A	340	VAL	0	-0.046	-0.024	38.768	0.255	0.255	0.000	0.000	0.000	0.000
316	A	341	ALA	0	-0.017	0.008	39.403	0.237	0.237	0.000	0.000	0.000	0.000
317	A	342	PHE	0	0.021	0.006	38.160	0.168	0.168	0.000	0.000	0.000	0.000
318	A	343	GLY	0	-0.042	-0.013	42.771	0.191	0.191	0.000	0.000	0.000	0.000
319	A	344	ASN	0	-0.057	-0.032	40.884	0.280	0.280	0.000	0.000	0.000	0.000
320	A	345	LYS	1	0.816	0.894	41.694	7.653	7.653	0.000	0.000	0.000	0.000
321	A	346	LYS	1	0.950	0.965	37.246	8.274	8.274	0.000	0.000	0.000	0.000
322	A	347	TYR	0	-0.074	-0.024	33.668	0.136	0.136	0.000	0.000	0.000	0.000
323	A	348	TYR	0	0.037	0.000	30.600	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	349	LYS	1	0.821	0.898	34.180	7.954	7.954	0.000	0.000	0.000	0.000
325	A	350	VAL	0	0.006	0.031	30.325	0.181	0.181	0.000	0.000	0.000	0.000
326	A	351	GLU	-1	-0.938	-0.971	32.864	-8.840	-8.840	0.000	0.000	0.000	0.000
327	A	352	ASN	0	0.031	0.010	29.102	-0.680	-0.680	0.000	0.000	0.000	0.000
328	A	353	PRO	0	-0.032	0.001	25.839	0.169	0.169	0.000	0.000	0.000	0.000
329	A	354	PHE	0	-0.024	-0.030	21.435	-0.422	-0.422	0.000	0.000	0.000	0.000
330	A	355	ASP	-1	-0.823	-0.915	26.885	-11.416	-11.416	0.000	0.000	0.000	0.000
331	A	356	PHE	0	-0.041	-0.038	22.479	0.142	0.142	0.000	0.000	0.000	0.000
332	A	357	MET	0	-0.059	-0.014	26.093	-0.275	-0.275	0.000	0.000	0.000	0.000
333	A	358	GLU	-1	-1.042	-1.007	28.867	-9.306	-9.306	0.000	0.000	0.000	0.000
334	A	359	ASN	-1	-0.963	-0.973	32.076	-9.093	-9.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LEU)