FMO DATABASE

FMODB ID: G75G1

Calculation Name: 3J7R-1-Other547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3J7R

Chain ID: 1

ChEMBL ID:

UniProt ID: P63246

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5571887.330434
FMO2-HF: Nuclear repulsion	5426574.092346
FMO2-HF: Total energy	-145313.238088
FMO2-MP2: Total energy	-145733.628683

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:25:LYS)

Summations of interaction energy for fragment #1(A:25:LYS)

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.
-33.069	-38.175	17.896	-4.001	-8.789	-0.135

Interaction energy analysis for fragmet #1(A:25:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.723 / q_NPA : 1.844

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	27	GLN	0	0.077	0.059	2.976	25.067	20.763	0.073	5.543	-1.312	-0.008
4	A	28	PHE	0	0.095	0.020	5.268	-4.078	-4.031	-0.001	-0.002	-0.043	0.000
6	A	30	GLU	-1	-0.797	-0.896	1.914	-199.902	-200.751	17.824	-9.542	-7.434	-0.127
5	A	29	LYS	1	0.993	1.000	7.443	49.782	49.782	0.000	0.000	0.000	0.000
7	A	31	LYS	1	0.942	0.982	6.247	76.940	76.940	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.041	0.034	8.770	4.159	4.159	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.015	0.014	8.604	3.151	3.151	0.000	0.000	0.000	0.000
10	A	34	TRP	0	0.012	0.001	6.448	2.190	2.190	0.000	0.000	0.000	0.000
11	A	35	THR	0	-0.038	-0.019	10.743	3.454	3.454	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.043	0.023	13.841	2.676	2.676	0.000	0.000	0.000	0.000
13	A	37	ILE	0	0.008	0.008	11.472	2.235	2.235	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.058	-0.038	14.049	1.755	1.755	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.019	0.008	16.734	1.877	1.877	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.003	-0.014	17.875	1.751	1.751	0.000	0.000	0.000	0.000
17	A	41	ILE	0	-0.008	0.005	17.162	1.303	1.303	0.000	0.000	0.000	0.000
18	A	42	PHE	0	0.048	0.001	18.289	0.954	0.954	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.001	-0.002	22.942	1.346	1.346	0.000	0.000	0.000	0.000
20	A	44	VAL	0	-0.013	-0.007	23.477	0.976	0.976	0.000	0.000	0.000	0.000
21	A	45	CYS	0	-0.090	-0.046	24.016	0.609	0.609	0.000	0.000	0.000	0.000
22	A	46	CYS	-1	-0.932	-0.952	26.799	-19.624	-19.624	0.000	0.000	0.000	0.000
23	A	76	LEU	1	0.801	0.894	27.871	21.038	21.038	0.000	0.000	0.000	0.000
24	A	77	MET	0	0.043	0.041	24.170	-0.621	-0.621	0.000	0.000	0.000	0.000
25	A	78	GLU	-1	-0.854	-0.934	28.130	-20.254	-20.254	0.000	0.000	0.000	0.000
26	A	79	LEU	0	0.011	0.006	31.048	0.228	0.228	0.000	0.000	0.000	0.000
27	A	80	GLY	0	0.040	0.039	27.275	-0.301	-0.301	0.000	0.000	0.000	0.000
28	A	81	ILE	0	0.001	-0.007	25.288	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	82	SER	0	-0.001	-0.006	27.347	-0.234	-0.234	0.000	0.000	0.000	0.000
30	A	83	PRO	0	0.018	0.026	28.536	0.278	0.278	0.000	0.000	0.000	0.000
31	A	84	ILE	0	0.018	0.024	23.382	0.024	0.024	0.000	0.000	0.000	0.000
32	A	85	VAL	0	-0.012	-0.013	26.122	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	86	THR	0	-0.016	-0.031	27.846	0.287	0.287	0.000	0.000	0.000	0.000
34	A	87	SER	0	-0.009	-0.011	28.358	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	88	GLY	0	0.013	0.014	26.334	0.214	0.214	0.000	0.000	0.000	0.000
36	A	89	LEU	0	0.007	-0.002	26.136	0.105	0.105	0.000	0.000	0.000	0.000
37	A	90	ILE	0	-0.007	0.000	29.188	0.526	0.526	0.000	0.000	0.000	0.000
38	A	91	MET	0	-0.011	0.003	29.383	0.643	0.643	0.000	0.000	0.000	0.000
39	A	92	GLN	0	-0.018	-0.015	24.164	0.432	0.432	0.000	0.000	0.000	0.000
40	A	93	LEU	0	-0.040	-0.021	29.718	0.312	0.312	0.000	0.000	0.000	0.000
41	A	94	LEU	0	-0.052	-0.022	33.051	0.525	0.525	0.000	0.000	0.000	0.000
42	A	95	ALA	0	0.009	0.002	31.655	0.331	0.331	0.000	0.000	0.000	0.000
43	A	96	GLY	0	0.009	0.011	31.482	0.087	0.087	0.000	0.000	0.000	0.000
44	A	97	ALA	0	-0.008	0.004	32.152	0.171	0.171	0.000	0.000	0.000	0.000
45	A	98	LYS	1	0.939	0.944	35.743	15.513	15.513	0.000	0.000	0.000	0.000
46	A	99	ILE	0	-0.031	-0.004	38.466	0.313	0.313	0.000	0.000	0.000	0.000
47	A	100	ILE	0	-0.024	-0.006	36.698	0.352	0.352	0.000	0.000	0.000	0.000
48	A	101	GLU	-1	-0.937	-0.954	36.863	-15.447	-15.447	0.000	0.000	0.000	0.000
49	A	102	VAL	0	-0.007	-0.010	30.596	-0.464	-0.464	0.000	0.000	0.000	0.000
50	A	103	GLY	0	0.007	0.010	31.738	0.527	0.527	0.000	0.000	0.000	0.000
51	A	104	ASP	-1	-0.891	-0.948	28.556	-20.294	-20.294	0.000	0.000	0.000	0.000
52	A	105	THR	0	-0.074	-0.070	27.486	-0.993	-0.993	0.000	0.000	0.000	0.000
53	A	106	PRO	0	-0.003	-0.022	25.612	-0.292	-0.292	0.000	0.000	0.000	0.000
54	A	107	LYS	1	0.969	0.983	26.986	17.429	17.429	0.000	0.000	0.000	0.000
55	A	108	ASP	-1	-0.766	-0.840	30.029	-18.648	-18.648	0.000	0.000	0.000	0.000
56	A	109	ARG	1	0.926	0.964	21.802	24.189	24.189	0.000	0.000	0.000	0.000
57	A	110	ALA	0	-0.022	-0.002	26.192	-0.487	-0.487	0.000	0.000	0.000	0.000
58	A	111	LEU	0	0.005	0.002	27.142	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	112	PHE	0	0.036	0.025	26.233	0.114	0.114	0.000	0.000	0.000	0.000
60	A	113	ASN	0	0.005	-0.012	22.432	0.127	0.127	0.000	0.000	0.000	0.000
61	A	114	GLY	0	0.002	0.002	25.924	-0.279	-0.279	0.000	0.000	0.000	0.000
62	A	115	ALA	0	0.030	0.016	28.253	0.167	0.167	0.000	0.000	0.000	0.000
63	A	116	GLN	0	0.013	-0.004	24.639	0.548	0.548	0.000	0.000	0.000	0.000
64	A	117	LYS	1	0.841	0.917	20.577	27.725	27.725	0.000	0.000	0.000	0.000
65	A	118	LEU	0	0.002	0.009	27.214	0.250	0.250	0.000	0.000	0.000	0.000
66	A	119	PHE	0	0.019	-0.001	30.960	0.506	0.506	0.000	0.000	0.000	0.000
67	A	120	GLY	0	0.027	0.016	28.447	0.282	0.282	0.000	0.000	0.000	0.000
68	A	121	MET	0	-0.005	-0.005	29.269	0.090	0.090	0.000	0.000	0.000	0.000
69	A	122	ILE	0	0.015	0.013	31.271	0.443	0.443	0.000	0.000	0.000	0.000
70	A	123	ILE	0	-0.004	0.008	32.199	0.544	0.544	0.000	0.000	0.000	0.000
71	A	124	THR	0	-0.041	-0.021	29.336	0.108	0.108	0.000	0.000	0.000	0.000
72	A	125	ILE	0	0.004	0.009	32.645	0.370	0.370	0.000	0.000	0.000	0.000
73	A	126	GLY	0	0.024	0.020	35.987	0.440	0.440	0.000	0.000	0.000	0.000
74	A	127	GLN	0	0.014	-0.003	32.345	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	128	SER	0	-0.038	-0.022	35.683	0.385	0.385	0.000	0.000	0.000	0.000
76	A	129	ILE	0	0.020	-0.017	37.264	0.356	0.356	0.000	0.000	0.000	0.000
77	A	130	VAL	0	-0.038	-0.020	39.080	0.480	0.480	0.000	0.000	0.000	0.000
78	A	131	TYR	0	0.010	-0.006	35.550	0.196	0.196	0.000	0.000	0.000	0.000
79	A	132	VAL	0	-0.004	0.013	39.819	0.146	0.146	0.000	0.000	0.000	0.000
80	A	133	MET	0	0.051	0.035	42.270	0.259	0.259	0.000	0.000	0.000	0.000
81	A	148	CYS	0	-0.089	-0.027	42.981	0.022	0.022	0.000	0.000	0.000	0.000
82	A	149	LEU	0	0.008	-0.023	41.111	-0.353	-0.353	0.000	0.000	0.000	0.000
83	A	150	LEU	0	-0.002	0.014	38.072	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	151	ILE	0	0.053	0.018	35.543	-0.437	-0.437	0.000	0.000	0.000	0.000
85	A	152	THR	0	0.039	0.013	35.385	-0.513	-0.513	0.000	0.000	0.000	0.000
86	A	153	ILE	0	0.021	0.012	33.768	-0.405	-0.405	0.000	0.000	0.000	0.000
87	A	154	GLN	0	-0.053	-0.027	31.814	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	155	LEU	0	0.038	0.025	30.610	-0.665	-0.665	0.000	0.000	0.000	0.000
89	A	156	PHE	0	-0.032	-0.009	30.566	-0.467	-0.467	0.000	0.000	0.000	0.000
90	A	157	VAL	0	-0.015	-0.006	27.312	-0.755	-0.755	0.000	0.000	0.000	0.000
91	A	158	ALA	0	0.017	0.006	26.231	-1.082	-1.082	0.000	0.000	0.000	0.000
92	A	159	GLY	0	0.007	-0.008	25.451	-0.941	-0.941	0.000	0.000	0.000	0.000
93	A	160	LEU	0	-0.038	-0.024	25.341	-0.628	-0.628	0.000	0.000	0.000	0.000
94	A	161	ILE	0	-0.026	0.003	20.584	-1.250	-1.250	0.000	0.000	0.000	0.000
95	A	162	VAL	0	0.022	0.014	20.479	-1.616	-1.616	0.000	0.000	0.000	0.000
96	A	163	LEU	0	0.059	0.024	19.959	-1.451	-1.451	0.000	0.000	0.000	0.000
97	A	164	LEU	0	-0.033	-0.010	18.645	-0.483	-0.483	0.000	0.000	0.000	0.000
98	A	165	LEU	0	0.019	0.005	15.663	-2.528	-2.528	0.000	0.000	0.000	0.000
99	A	166	ASP	-1	-0.850	-0.945	15.289	-32.200	-32.200	0.000	0.000	0.000	0.000
100	A	167	GLU	-1	-0.877	-0.932	15.376	-33.200	-33.200	0.000	0.000	0.000	0.000
101	A	168	LEU	0	-0.050	-0.031	12.019	-2.715	-2.715	0.000	0.000	0.000	0.000
102	A	169	LEU	0	-0.056	-0.010	10.744	-4.517	-4.517	0.000	0.000	0.000	0.000
103	A	170	GLN	0	-0.013	-0.009	11.398	-1.988	-1.988	0.000	0.000	0.000	0.000
104	A	171	LYS	1	0.890	0.959	9.911	36.943	36.943	0.000	0.000	0.000	0.000
105	A	172	GLY	0	-0.009	0.005	6.028	-3.306	-3.306	0.000	0.000	0.000	0.000
106	A	173	TYR	0	-0.064	-0.051	6.035	-7.577	-7.577	0.000	0.000	0.000	0.000
107	A	174	GLY	0	0.052	0.015	7.932	2.492	2.492	0.000	0.000	0.000	0.000
108	A	175	LEU	0	-0.026	-0.017	8.993	1.543	1.543	0.000	0.000	0.000	0.000
109	A	176	GLY	0	0.007	0.039	12.527	2.016	2.016	0.000	0.000	0.000	0.000
110	A	177	SER	0	-0.001	-0.015	15.902	0.151	0.151	0.000	0.000	0.000	0.000
111	A	178	GLY	0	0.068	0.029	17.779	0.047	0.047	0.000	0.000	0.000	0.000
112	A	179	ILE	0	0.053	0.028	18.462	0.478	0.478	0.000	0.000	0.000	0.000
113	A	180	SER	0	-0.033	-0.016	19.546	0.523	0.523	0.000	0.000	0.000	0.000
114	A	181	LEU	0	0.008	0.014	14.930	0.131	0.131	0.000	0.000	0.000	0.000
115	A	182	PHE	0	0.030	0.027	18.444	0.249	0.249	0.000	0.000	0.000	0.000
116	A	183	ILE	0	0.000	0.003	21.965	0.841	0.841	0.000	0.000	0.000	0.000
117	A	184	ALA	0	0.021	0.010	21.263	0.642	0.642	0.000	0.000	0.000	0.000
118	A	185	THR	0	-0.020	-0.019	19.319	0.671	0.671	0.000	0.000	0.000	0.000
119	A	186	ASN	0	0.035	0.016	22.506	1.101	1.101	0.000	0.000	0.000	0.000
120	A	187	ILE	0	-0.026	0.022	25.947	1.081	1.081	0.000	0.000	0.000	0.000
121	A	188	CYS	0	-0.058	-0.042	23.941	0.550	0.550	0.000	0.000	0.000	0.000
122	A	189	GLU	-1	-0.846	-0.937	23.283	-25.478	-25.478	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.067	-0.057	26.857	0.957	0.957	0.000	0.000	0.000	0.000
124	A	191	ILE	0	-0.001	0.008	29.061	0.918	0.918	0.000	0.000	0.000	0.000
125	A	192	VAL	0	0.026	0.013	27.039	0.712	0.712	0.000	0.000	0.000	0.000
126	A	193	TRP	0	-0.004	-0.008	26.894	0.897	0.897	0.000	0.000	0.000	0.000
127	A	194	LYS	1	0.862	0.948	31.807	18.753	18.753	0.000	0.000	0.000	0.000
128	A	195	ALA	0	-0.015	-0.012	32.524	0.584	0.584	0.000	0.000	0.000	0.000
129	A	196	PHE	0	-0.034	-0.040	30.525	0.462	0.462	0.000	0.000	0.000	0.000
130	A	197	SER	0	0.011	-0.001	32.921	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	198	PRO	0	-0.067	-0.021	34.406	0.249	0.249	0.000	0.000	0.000	0.000
132	A	199	THR	0	0.001	0.001	38.261	0.049	0.049	0.000	0.000	0.000	0.000
133	A	200	THR	0	0.010	0.012	40.534	0.154	0.154	0.000	0.000	0.000	0.000
134	A	201	VAL	0	0.080	0.025	42.799	0.295	0.295	0.000	0.000	0.000	0.000
135	A	202	ASN	0	-0.032	-0.008	37.704	-0.198	-0.198	0.000	0.000	0.000	0.000
136	A	203	THR	0	0.077	0.041	41.632	0.200	0.200	0.000	0.000	0.000	0.000
137	A	204	GLY	0	-0.029	-0.014	38.647	0.004	0.004	0.000	0.000	0.000	0.000
138	A	205	ARG	1	0.887	0.955	39.452	14.738	14.738	0.000	0.000	0.000	0.000
139	A	206	GLY	0	0.121	0.054	41.474	0.169	0.169	0.000	0.000	0.000	0.000
140	A	207	MET	0	-0.135	-0.072	44.720	0.103	0.103	0.000	0.000	0.000	0.000
141	A	208	GLU	-1	-0.827	-0.911	47.094	-12.919	-12.919	0.000	0.000	0.000	0.000
142	A	209	PHE	0	-0.056	-0.045	48.836	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	210	GLU	-1	-0.850	-0.926	49.897	-12.723	-12.723	0.000	0.000	0.000	0.000
144	A	211	GLY	0	-0.013	-0.001	46.748	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	212	ALA	0	-0.033	-0.007	45.990	-0.284	-0.284	0.000	0.000	0.000	0.000
146	A	213	ILE	0	-0.006	0.002	41.014	-0.215	-0.215	0.000	0.000	0.000	0.000
147	A	214	ILE	0	-0.014	-0.003	40.311	0.039	0.039	0.000	0.000	0.000	0.000
148	A	215	ALA	0	0.054	0.028	36.616	-0.422	-0.422	0.000	0.000	0.000	0.000
149	A	216	LEU	0	-0.002	-0.011	35.295	0.420	0.420	0.000	0.000	0.000	0.000
150	A	217	PHE	0	0.018	0.015	35.761	0.319	0.319	0.000	0.000	0.000	0.000
151	A	218	HIS	0	0.077	0.032	37.822	0.409	0.409	0.000	0.000	0.000	0.000
152	A	219	LEU	0	-0.006	-0.003	40.869	0.404	0.404	0.000	0.000	0.000	0.000
153	A	220	LEU	0	-0.017	-0.011	38.169	0.350	0.350	0.000	0.000	0.000	0.000
154	A	221	ALA	0	0.008	0.020	41.701	0.301	0.301	0.000	0.000	0.000	0.000
155	A	222	THR	0	0.071	0.039	43.301	0.347	0.347	0.000	0.000	0.000	0.000
156	A	223	ARG	1	0.776	0.902	45.210	13.691	13.691	0.000	0.000	0.000	0.000
157	A	224	THR	0	-0.038	-0.026	44.696	0.087	0.087	0.000	0.000	0.000	0.000
158	A	225	ASP	-1	-0.847	-0.910	47.442	-12.978	-12.978	0.000	0.000	0.000	0.000
159	A	226	LYS	1	0.849	0.902	49.549	13.171	13.171	0.000	0.000	0.000	0.000
160	A	227	VAL	0	-0.016	-0.003	51.826	0.037	0.037	0.000	0.000	0.000	0.000
161	A	228	ARG	1	0.979	0.982	43.609	14.339	14.339	0.000	0.000	0.000	0.000
162	A	229	ALA	0	-0.044	-0.024	48.530	-0.147	-0.147	0.000	0.000	0.000	0.000
163	A	230	LEU	0	0.009	0.019	44.289	0.029	0.029	0.000	0.000	0.000	0.000
164	A	231	ARG	1	0.921	0.946	48.921	12.346	12.346	0.000	0.000	0.000	0.000
165	A	232	GLU	-1	-0.898	-0.940	49.790	-12.870	-12.870	0.000	0.000	0.000	0.000
166	A	233	ALA	0	0.002	0.003	50.590	0.318	0.318	0.000	0.000	0.000	0.000
167	A	234	PHE	0	0.056	0.025	50.608	-0.241	-0.241	0.000	0.000	0.000	0.000
168	A	235	TYR	0	0.002	-0.018	48.217	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	236	ARG	1	0.937	0.959	51.215	11.851	11.851	0.000	0.000	0.000	0.000
170	A	237	GLN	0	0.031	0.020	50.737	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	238	ASN	0	0.031	0.024	45.582	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	239	LEU	0	-0.024	0.000	45.916	-0.194	-0.194	0.000	0.000	0.000	0.000
173	A	240	PRO	0	0.005	-0.003	44.358	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	241	ASN	0	0.030	0.005	37.223	0.202	0.202	0.000	0.000	0.000	0.000
175	A	242	LEU	0	-0.042	-0.003	40.010	-0.328	-0.328	0.000	0.000	0.000	0.000
176	A	243	MET	0	-0.004	-0.016	41.180	-0.268	-0.268	0.000	0.000	0.000	0.000
177	A	244	ASN	0	0.013	0.026	41.177	0.147	0.147	0.000	0.000	0.000	0.000
178	A	245	LEU	0	0.041	0.017	34.704	-0.196	-0.196	0.000	0.000	0.000	0.000
179	A	246	ILE	0	-0.046	-0.041	37.704	-0.301	-0.301	0.000	0.000	0.000	0.000
180	A	247	ALA	0	0.021	0.015	39.752	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	248	THR	0	0.007	-0.002	34.558	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	249	ILE	0	-0.023	-0.021	34.408	-0.374	-0.374	0.000	0.000	0.000	0.000
183	A	250	PHE	0	-0.016	0.005	36.733	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	251	VAL	0	0.017	-0.003	36.683	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	252	PHE	0	-0.036	-0.012	29.144	-0.400	-0.400	0.000	0.000	0.000	0.000
186	A	253	ALA	0	-0.004	-0.002	33.265	-0.429	-0.429	0.000	0.000	0.000	0.000
187	A	254	VAL	0	-0.010	-0.007	35.110	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	255	VAL	0	0.010	0.015	31.185	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	256	ILE	0	0.027	0.003	29.193	-0.257	-0.257	0.000	0.000	0.000	0.000
190	A	257	TYR	0	-0.033	-0.003	31.406	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	258	PHE	0	0.019	0.003	34.348	0.075	0.075	0.000	0.000	0.000	0.000
192	A	259	GLN	0	-0.028	-0.004	26.656	0.135	0.135	0.000	0.000	0.000	0.000
193	A	260	GLY	0	0.020	0.029	30.477	-0.412	-0.412	0.000	0.000	0.000	0.000
194	A	261	PHE	0	-0.047	-0.018	31.937	0.256	0.256	0.000	0.000	0.000	0.000
195	A	262	ARG	1	0.858	0.912	30.607	18.985	18.985	0.000	0.000	0.000	0.000
196	A	263	VAL	0	-0.010	0.004	33.730	0.488	0.488	0.000	0.000	0.000	0.000
197	A	264	ASP	-1	-0.829	-0.902	31.701	-19.826	-19.826	0.000	0.000	0.000	0.000
198	A	265	LEU	0	-0.014	-0.009	33.189	0.627	0.627	0.000	0.000	0.000	0.000
199	A	266	PRO	0	-0.026	-0.007	33.365	-0.584	-0.584	0.000	0.000	0.000	0.000
200	A	267	ILE	0	0.015	-0.007	30.813	0.354	0.354	0.000	0.000	0.000	0.000
201	A	268	LYS	1	0.877	0.949	32.574	16.552	16.552	0.000	0.000	0.000	0.000
202	A	269	SER	0	0.040	0.006	29.366	0.126	0.126	0.000	0.000	0.000	0.000
203	A	270	ALA	0	0.005	-0.007	31.497	0.573	0.573	0.000	0.000	0.000	0.000
204	A	271	ARG	1	0.878	0.932	29.222	19.019	19.019	0.000	0.000	0.000	0.000
205	A	272	TYR	0	0.071	0.050	29.756	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	273	ARG	1	0.935	0.957	34.290	15.101	15.101	0.000	0.000	0.000	0.000
207	A	274	GLY	0	0.009	0.000	35.649	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	275	GLN	0	0.058	0.057	28.885	-0.279	-0.279	0.000	0.000	0.000	0.000
209	A	276	TYR	0	-0.028	-0.040	31.896	0.769	0.769	0.000	0.000	0.000	0.000
210	A	277	ASN	0	0.009	0.014	27.724	-1.018	-1.018	0.000	0.000	0.000	0.000
211	A	278	THR	0	0.034	0.014	29.592	0.782	0.782	0.000	0.000	0.000	0.000
212	A	279	TYR	0	-0.003	0.001	26.759	-0.627	-0.627	0.000	0.000	0.000	0.000
213	A	280	PRO	0	0.019	0.025	27.075	0.740	0.740	0.000	0.000	0.000	0.000
214	A	281	ILE	0	-0.018	-0.015	29.257	-0.459	-0.459	0.000	0.000	0.000	0.000
215	A	282	LYS	1	0.957	0.976	24.359	24.521	24.521	0.000	0.000	0.000	0.000
216	A	283	LEU	0	0.020	0.009	31.020	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	284	PHE	0	0.020	0.001	30.939	0.208	0.208	0.000	0.000	0.000	0.000
218	A	285	TYR	0	0.044	0.019	29.866	0.084	0.084	0.000	0.000	0.000	0.000
219	A	286	THR	0	0.020	0.001	28.984	-0.321	-0.321	0.000	0.000	0.000	0.000
220	A	287	SER	0	-0.060	-0.026	24.997	-0.780	-0.780	0.000	0.000	0.000	0.000
221	A	288	ASN	0	0.057	0.011	26.910	0.174	0.174	0.000	0.000	0.000	0.000
222	A	289	ILE	0	0.024	0.021	22.922	0.307	0.307	0.000	0.000	0.000	0.000
223	A	290	PRO	0	-0.022	-0.010	26.575	0.319	0.319	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.037	-0.005	28.869	0.651	0.651	0.000	0.000	0.000	0.000
225	A	292	ILE	0	0.013	0.008	29.974	0.471	0.471	0.000	0.000	0.000	0.000
226	A	293	LEU	0	-0.004	0.003	26.643	0.410	0.410	0.000	0.000	0.000	0.000
227	A	294	GLN	0	0.032	0.014	31.321	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	295	SER	0	0.038	0.031	33.692	0.449	0.449	0.000	0.000	0.000	0.000
229	A	296	ALA	0	0.053	0.037	33.540	0.434	0.434	0.000	0.000	0.000	0.000
230	A	297	LEU	0	-0.005	-0.006	30.794	0.252	0.252	0.000	0.000	0.000	0.000
231	A	298	VAL	0	0.000	-0.005	34.975	0.305	0.305	0.000	0.000	0.000	0.000
232	A	299	SER	0	0.007	-0.009	38.398	0.559	0.559	0.000	0.000	0.000	0.000
233	A	300	ASN	0	-0.006	-0.012	34.542	0.617	0.617	0.000	0.000	0.000	0.000
234	A	301	LEU	0	-0.017	-0.007	36.391	0.224	0.224	0.000	0.000	0.000	0.000
235	A	302	TYR	0	0.030	0.017	39.663	0.369	0.369	0.000	0.000	0.000	0.000
236	A	303	VAL	0	0.014	0.017	41.118	0.373	0.373	0.000	0.000	0.000	0.000
237	A	304	ILE	0	-0.008	-0.005	37.692	0.136	0.136	0.000	0.000	0.000	0.000
238	A	305	SER	0	-0.062	-0.037	42.266	0.368	0.368	0.000	0.000	0.000	0.000
239	A	306	GLN	0	0.128	0.047	45.338	0.429	0.429	0.000	0.000	0.000	0.000
240	A	307	MET	0	-0.023	-0.004	43.627	0.232	0.232	0.000	0.000	0.000	0.000
241	A	308	LEU	0	-0.039	-0.026	43.146	0.137	0.137	0.000	0.000	0.000	0.000
242	A	309	SER	0	0.047	-0.031	46.526	0.261	0.261	0.000	0.000	0.000	0.000
243	A	310	ALA	0	-0.035	0.016	49.023	0.135	0.135	0.000	0.000	0.000	0.000
244	A	311	ARG	1	0.768	0.879	43.311	14.338	14.338	0.000	0.000	0.000	0.000
245	A	312	PHE	0	-0.092	0.027	49.156	0.158	0.158	0.000	0.000	0.000	0.000
246	A	337	PRO	0	0.107	0.062	52.068	0.136	0.136	0.000	0.000	0.000	0.000
247	A	338	VAL	0	-0.027	-0.056	49.189	-0.159	-0.159	0.000	0.000	0.000	0.000
248	A	339	GLY	0	-0.010	-0.001	50.540	-0.126	-0.126	0.000	0.000	0.000	0.000
249	A	340	GLY	0	0.006	-0.010	52.305	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	341	LEU	0	0.023	0.011	50.339	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	342	CYS	0	-0.011	-0.008	47.127	-0.217	-0.217	0.000	0.000	0.000	0.000
252	A	343	HIS	0	-0.007	0.004	47.395	-0.120	-0.120	0.000	0.000	0.000	0.000
253	A	344	TYR	0	-0.007	-0.020	49.376	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	345	LEU	0	-0.055	0.002	42.667	-0.114	-0.114	0.000	0.000	0.000	0.000
255	A	346	SER	0	0.006	0.018	43.603	-0.296	-0.296	0.000	0.000	0.000	0.000
256	A	347	PRO	0	0.031	0.020	43.471	0.372	0.372	0.000	0.000	0.000	0.000
257	A	348	PRO	0	-0.026	-0.021	46.531	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	349	GLU	-1	-0.893	-0.941	42.488	-14.893	-14.893	0.000	0.000	0.000	0.000
259	A	350	SER	0	-0.011	0.004	46.334	0.140	0.140	0.000	0.000	0.000	0.000
260	A	351	PHE	0	-0.001	-0.019	48.137	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	352	GLY	0	0.000	0.021	49.211	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	353	SER	0	-0.022	-0.028	50.471	0.252	0.252	0.000	0.000	0.000	0.000
263	A	354	VAL	0	0.003	0.001	51.337	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	355	LEU	0	-0.066	-0.030	51.502	0.043	0.043	0.000	0.000	0.000	0.000
265	A	356	GLU	-1	-0.922	-0.958	55.002	-11.015	-11.015	0.000	0.000	0.000	0.000
266	A	357	ASP	-1	-0.810	-0.909	55.559	-11.212	-11.212	0.000	0.000	0.000	0.000
267	A	358	PRO	0	-0.005	-0.014	55.084	-0.242	-0.242	0.000	0.000	0.000	0.000
268	A	359	VAL	0	-0.030	-0.011	54.861	-0.191	-0.191	0.000	0.000	0.000	0.000
269	A	360	HIS	1	0.859	0.921	48.709	12.439	12.439	0.000	0.000	0.000	0.000
270	A	361	ALA	0	0.017	0.018	50.453	-0.292	-0.292	0.000	0.000	0.000	0.000
271	A	362	VAL	0	-0.011	-0.010	49.980	-0.253	-0.253	0.000	0.000	0.000	0.000
272	A	363	VAL	0	-0.005	-0.009	49.832	-0.211	-0.211	0.000	0.000	0.000	0.000
273	A	364	TYR	0	0.069	0.034	41.568	-0.182	-0.182	0.000	0.000	0.000	0.000
274	A	365	ILE	0	0.026	0.014	45.668	-0.334	-0.334	0.000	0.000	0.000	0.000
275	A	366	VAL	0	-0.018	-0.010	45.912	-0.227	-0.227	0.000	0.000	0.000	0.000
276	A	367	PHE	0	0.014	0.011	41.321	-0.176	-0.176	0.000	0.000	0.000	0.000
277	A	368	MET	0	-0.002	0.025	39.064	-0.389	-0.389	0.000	0.000	0.000	0.000
278	A	369	LEU	0	0.038	0.002	41.217	-0.398	-0.398	0.000	0.000	0.000	0.000
279	A	370	GLY	0	0.025	0.015	42.381	-0.156	-0.156	0.000	0.000	0.000	0.000
280	A	371	SER	0	-0.050	-0.032	39.715	-0.175	-0.175	0.000	0.000	0.000	0.000
281	A	372	CYS	0	-0.095	-0.015	37.165	-0.241	-0.241	0.000	0.000	0.000	0.000
282	A	373	ALA	0	0.044	0.020	37.455	-0.355	-0.355	0.000	0.000	0.000	0.000
283	A	374	PHE	0	-0.035	-0.009	39.342	-0.160	-0.160	0.000	0.000	0.000	0.000
284	A	375	PHE	0	0.030	-0.003	35.439	-0.174	-0.174	0.000	0.000	0.000	0.000
285	A	376	SER	0	-0.025	-0.024	34.329	-0.466	-0.466	0.000	0.000	0.000	0.000
286	A	377	LYS	1	0.919	0.950	34.639	14.704	14.704	0.000	0.000	0.000	0.000
287	A	378	THR	0	0.052	0.033	35.422	0.053	0.053	0.000	0.000	0.000	0.000
288	A	379	TRP	0	0.025	0.013	25.968	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	380	ILE	0	-0.063	-0.043	31.127	-0.512	-0.512	0.000	0.000	0.000	0.000
290	A	381	GLU	-1	-1.003	-0.998	32.556	-16.022	-16.022	0.000	0.000	0.000	0.000
291	A	382	VAL	0	-0.008	0.021	28.714	0.056	0.056	0.000	0.000	0.000	0.000
292	A	383	SER	0	0.005	-0.014	25.692	-0.799	-0.799	0.000	0.000	0.000	0.000
293	A	384	GLY	0	0.001	0.017	26.911	-0.340	-0.340	0.000	0.000	0.000	0.000
294	A	385	SER	0	-0.039	-0.026	27.740	0.567	0.567	0.000	0.000	0.000	0.000
295	A	386	SER	0	0.057	0.021	30.101	0.735	0.735	0.000	0.000	0.000	0.000
296	A	387	ALA	0	0.016	-0.010	32.588	-0.307	-0.307	0.000	0.000	0.000	0.000
297	A	388	LYS	1	0.977	0.975	34.677	15.435	15.435	0.000	0.000	0.000	0.000
298	A	389	ASP	-1	-0.814	-0.882	29.567	-18.751	-18.751	0.000	0.000	0.000	0.000
299	A	390	VAL	0	0.010	0.011	29.010	-0.600	-0.600	0.000	0.000	0.000	0.000
300	A	391	ALA	0	0.018	0.009	30.050	-0.289	-0.289	0.000	0.000	0.000	0.000
301	A	392	LYS	1	0.873	0.924	30.273	18.082	18.082	0.000	0.000	0.000	0.000
302	A	393	GLN	0	0.018	0.017	23.059	0.290	0.290	0.000	0.000	0.000	0.000
303	A	394	LEU	0	-0.002	-0.001	26.975	-0.479	-0.479	0.000	0.000	0.000	0.000
304	A	395	LYS	1	0.945	0.975	29.258	17.749	17.749	0.000	0.000	0.000	0.000
305	A	396	GLU	-1	-0.900	-0.938	25.643	-21.012	-21.012	0.000	0.000	0.000	0.000
306	A	397	GLN	0	-0.041	-0.024	24.508	-0.572	-0.572	0.000	0.000	0.000	0.000
307	A	398	GLN	0	-0.079	-0.044	26.952	0.609	0.609	0.000	0.000	0.000	0.000
308	A	399	MET	0	-0.014	0.006	28.249	0.172	0.172	0.000	0.000	0.000	0.000
309	A	400	VAL	0	-0.020	-0.018	31.202	0.370	0.370	0.000	0.000	0.000	0.000
310	A	401	MET	0	0.053	0.034	34.931	-0.340	-0.340	0.000	0.000	0.000	0.000
311	A	402	ARG	1	0.932	0.948	37.421	15.116	15.116	0.000	0.000	0.000	0.000
312	A	403	GLY	0	-0.001	0.009	39.994	0.217	0.217	0.000	0.000	0.000	0.000
313	A	404	HIS	0	0.025	0.025	40.258	0.093	0.093	0.000	0.000	0.000	0.000
314	A	405	ARG	1	0.977	0.996	40.322	13.048	13.048	0.000	0.000	0.000	0.000
315	A	406	GLU	-1	-0.884	-0.956	36.617	-15.968	-15.968	0.000	0.000	0.000	0.000
316	A	407	THR	0	0.063	0.032	38.909	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	408	SER	0	-0.075	-0.045	41.115	0.156	0.156	0.000	0.000	0.000	0.000
318	A	409	MET	0	-0.016	-0.002	34.190	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	410	VAL	0	0.041	0.011	36.904	-0.243	-0.243	0.000	0.000	0.000	0.000
320	A	411	HIS	0	-0.044	-0.020	38.416	0.001	0.001	0.000	0.000	0.000	0.000
321	A	412	GLU	-1	-0.841	-0.922	39.481	-14.300	-14.300	0.000	0.000	0.000	0.000
322	A	413	LEU	0	0.005	0.010	33.689	-0.046	-0.046	0.000	0.000	0.000	0.000
323	A	414	ASN	0	-0.028	-0.021	37.312	-0.382	-0.382	0.000	0.000	0.000	0.000
324	A	415	ARG	1	0.899	0.949	39.019	14.385	14.385	0.000	0.000	0.000	0.000
325	A	416	TYR	0	0.006	0.008	36.774	0.156	0.156	0.000	0.000	0.000	0.000
326	A	417	ILE	0	0.008	0.016	32.621	-0.097	-0.097	0.000	0.000	0.000	0.000
327	A	418	PRO	0	0.001	0.003	35.978	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	419	THR	0	-0.027	-0.029	38.552	0.035	0.035	0.000	0.000	0.000	0.000
329	A	420	ALA	0	0.012	0.012	35.014	0.094	0.094	0.000	0.000	0.000	0.000
330	A	421	ALA	0	0.003	-0.005	34.558	-0.129	-0.129	0.000	0.000	0.000	0.000
331	A	422	ALA	0	0.010	0.012	35.601	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	423	PHE	0	0.008	0.010	38.713	0.166	0.166	0.000	0.000	0.000	0.000
333	A	424	GLY	0	0.047	0.026	35.296	0.048	0.048	0.000	0.000	0.000	0.000
334	A	425	GLY	0	0.036	0.014	35.605	-0.154	-0.154	0.000	0.000	0.000	0.000
335	A	426	LEU	0	0.008	-0.003	36.500	0.041	0.041	0.000	0.000	0.000	0.000
336	A	427	CYS	0	-0.037	-0.022	37.472	0.254	0.254	0.000	0.000	0.000	0.000
337	A	428	ILE	0	-0.030	-0.007	32.732	-0.086	-0.086	0.000	0.000	0.000	0.000
338	A	429	GLY	0	0.032	0.011	36.290	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	430	ALA	0	-0.014	-0.020	39.361	0.190	0.190	0.000	0.000	0.000	0.000
340	A	431	LEU	0	-0.010	0.002	34.020	0.145	0.145	0.000	0.000	0.000	0.000
341	A	432	SER	0	-0.070	-0.045	37.187	-0.233	-0.233	0.000	0.000	0.000	0.000
342	A	433	VAL	0	-0.011	0.000	38.502	0.222	0.222	0.000	0.000	0.000	0.000
343	A	434	LEU	0	0.021	-0.006	40.326	0.185	0.185	0.000	0.000	0.000	0.000
344	A	435	ALA	0	-0.030	-0.026	38.199	0.042	0.042	0.000	0.000	0.000	0.000
345	A	436	ASP	-1	-0.917	-0.942	40.188	-14.521	-14.521	0.000	0.000	0.000	0.000
346	A	437	PHE	0	0.014	0.001	42.845	0.227	0.227	0.000	0.000	0.000	0.000
347	A	438	LEU	0	-0.028	0.002	41.956	0.254	0.254	0.000	0.000	0.000	0.000
348	A	439	GLY	0	0.031	0.011	43.190	-0.195	-0.195	0.000	0.000	0.000	0.000
349	A	440	ALA	0	-0.059	-0.033	38.988	-0.109	-0.109	0.000	0.000	0.000	0.000
350	A	441	ILE	0	-0.031	-0.014	36.204	-0.514	-0.514	0.000	0.000	0.000	0.000
351	A	442	GLY	0	-0.013	-0.008	38.670	0.331	0.331	0.000	0.000	0.000	0.000
352	A	443	SER	0	-0.032	-0.021	39.595	0.405	0.405	0.000	0.000	0.000	0.000
353	A	444	GLY	0	0.097	0.064	40.238	-0.163	-0.163	0.000	0.000	0.000	0.000
354	A	445	THR	0	-0.017	-0.028	38.254	-0.396	-0.396	0.000	0.000	0.000	0.000
355	A	446	GLY	0	0.001	0.007	36.174	-0.453	-0.453	0.000	0.000	0.000	0.000
356	A	447	ILE	0	0.007	-0.009	32.991	-0.654	-0.654	0.000	0.000	0.000	0.000
357	A	448	LEU	0	0.061	0.039	33.084	-0.572	-0.572	0.000	0.000	0.000	0.000
358	A	449	LEU	0	0.065	0.053	32.444	-0.660	-0.660	0.000	0.000	0.000	0.000
359	A	450	ALA	0	0.022	0.019	29.709	-0.776	-0.776	0.000	0.000	0.000	0.000
360	A	451	VAL	0	0.026	-0.014	28.598	-0.912	-0.912	0.000	0.000	0.000	0.000
361	A	452	THR	0	-0.066	-0.048	29.223	-0.294	-0.294	0.000	0.000	0.000	0.000
362	A	453	ILE	0	-0.048	-0.027	25.099	-0.569	-0.569	0.000	0.000	0.000	0.000
363	A	454	ILE	0	-0.029	-0.011	24.174	-1.084	-1.084	0.000	0.000	0.000	0.000
364	A	455	TYR	0	0.024	0.008	24.830	-0.909	-0.909	0.000	0.000	0.000	0.000
365	A	456	GLN	0	0.023	0.005	26.128	-0.105	-0.105	0.000	0.000	0.000	0.000
366	A	457	TYR	0	-0.014	-0.020	18.542	-0.903	-0.903	0.000	0.000	0.000	0.000
367	A	458	PHE	0	-0.024	-0.006	21.081	-1.357	-1.357	0.000	0.000	0.000	0.000
368	A	459	GLU	-1	-0.784	-0.888	22.237	-24.033	-24.033	0.000	0.000	0.000	0.000
369	A	460	ILE	0	-0.090	-0.045	20.008	0.525	0.525	0.000	0.000	0.000	0.000
370	A	461	PHE	0	0.041	0.024	14.244	-1.139	-1.139	0.000	0.000	0.000	0.000
371	A	462	VAL	0	-0.005	-0.009	18.390	-1.434	-1.434	0.000	0.000	0.000	0.000
372	A	463	LYS	1	0.739	0.860	20.512	24.233	24.233	0.000	0.000	0.000	0.000
373	A	464	GLU	-1	-0.921	-0.966	15.300	-33.023	-33.023	0.000	0.000	0.000	0.000
374	A	465	GLN	0	-0.145	-0.051	14.255	-3.569	-3.569	0.000	0.000	0.000	0.000
375	A	466	SER	-1	-0.965	-0.976	17.290	-29.054	-29.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)