FMO DATABASE

FMODB ID: 86JZY

Calculation Name: 2WPV-G-Xray549

Preferred Name:

Target Type:

Ligand Name: mercury (ii) ion

Ligand 3-letter code: HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WPV

Chain ID: G

ChEMBL ID:

UniProt ID: Q12125

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3922221.616538
FMO2-HF: Nuclear repulsion	3807966.948137
FMO2-HF: Total energy	-114254.668402
FMO2-MP2: Total energy	-114594.059287

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(G:12:LYS)

Summations of interaction energy for fragment #1(G:12: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.
9.389	13.802	1.34	-1.817	-3.934	-0.016

Interaction energy analysis for fragmet #1(G:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.845 / q_NPA : 1.908

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	G	14	ALA	0	0.092	0.040	2.451	4.152	6.847	1.257	-1.389	-2.563	-0.014
4	G	15	LYS	1	0.933	0.972	3.123	85.358	86.752	0.085	-0.388	-1.090	-0.002
5	G	16	THR	0	-0.020	-0.015	4.634	5.211	5.445	-0.001	-0.030	-0.203	0.000
32	G	43	TYR	0	-0.009	0.000	4.211	-4.759	-4.669	-0.001	-0.010	-0.078	0.000
6	G	17	LEU	0	0.085	0.046	6.325	6.334	6.334	0.000	0.000	0.000	0.000
7	G	18	GLN	0	0.004	0.009	7.422	3.065	3.065	0.000	0.000	0.000	0.000
8	G	19	ARG	1	0.897	0.933	5.642	70.598	70.598	0.000	0.000	0.000	0.000
9	G	20	PHE	0	-0.012	0.025	10.428	3.031	3.031	0.000	0.000	0.000	0.000
10	G	21	GLU	-1	-0.747	-0.865	11.777	-38.142	-38.142	0.000	0.000	0.000	0.000
11	G	22	ASN	0	-0.052	-0.030	12.968	2.460	2.460	0.000	0.000	0.000	0.000
12	G	23	LYS	1	0.895	0.960	12.332	43.552	43.552	0.000	0.000	0.000	0.000
13	G	24	ILE	0	-0.005	0.004	16.199	2.164	2.164	0.000	0.000	0.000	0.000
14	G	25	LYS	1	0.904	0.949	17.707	30.364	30.364	0.000	0.000	0.000	0.000
15	G	26	ALA	0	-0.018	-0.007	19.290	1.249	1.249	0.000	0.000	0.000	0.000
16	G	27	GLY	0	0.056	0.045	20.974	1.330	1.330	0.000	0.000	0.000	0.000
17	G	28	ASP	-1	-0.900	-0.937	18.794	-28.597	-28.597	0.000	0.000	0.000	0.000
18	G	29	TYR	0	-0.012	-0.034	19.340	-1.892	-1.892	0.000	0.000	0.000	0.000
19	G	30	TYR	0	0.039	0.026	19.967	-0.895	-0.895	0.000	0.000	0.000	0.000
20	G	31	GLU	-1	-0.817	-0.927	17.454	-30.291	-30.291	0.000	0.000	0.000	0.000
21	G	32	ALA	0	-0.049	0.002	15.272	-2.474	-2.474	0.000	0.000	0.000	0.000
22	G	33	HIS	1	0.859	0.910	15.247	26.691	26.691	0.000	0.000	0.000	0.000
23	G	34	GLN	0	0.053	0.036	16.638	-1.117	-1.117	0.000	0.000	0.000	0.000
24	G	35	THR	0	-0.073	-0.062	12.149	-2.427	-2.427	0.000	0.000	0.000	0.000
25	G	36	LEU	0	0.001	0.014	11.646	-2.841	-2.841	0.000	0.000	0.000	0.000
26	G	37	ARG	1	0.930	0.947	12.239	27.535	27.535	0.000	0.000	0.000	0.000
27	G	38	THR	0	-0.046	-0.024	12.338	0.515	0.515	0.000	0.000	0.000	0.000
28	G	39	ILE	0	-0.091	-0.052	6.676	-1.619	-1.619	0.000	0.000	0.000	0.000
29	G	40	ALA	0	0.047	0.027	9.801	-1.634	-1.634	0.000	0.000	0.000	0.000
30	G	41	ASN	0	0.054	0.032	11.677	0.842	0.842	0.000	0.000	0.000	0.000
31	G	42	ARG	1	0.906	0.953	9.838	41.282	41.282	0.000	0.000	0.000	0.000
33	G	44	VAL	0	0.077	0.046	10.623	0.884	0.884	0.000	0.000	0.000	0.000
34	G	45	ARG	1	0.919	0.956	14.419	31.809	31.809	0.000	0.000	0.000	0.000
35	G	46	SER	0	-0.076	-0.046	11.322	1.724	1.724	0.000	0.000	0.000	0.000
36	G	47	LYS	1	0.939	0.980	13.423	29.397	29.397	0.000	0.000	0.000	0.000
37	G	48	SER	0	-0.043	-0.006	9.417	-1.367	-1.367	0.000	0.000	0.000	0.000
38	G	49	TYR	0	0.077	0.014	11.096	-2.989	-2.989	0.000	0.000	0.000	0.000
39	G	50	GLU	-1	-0.816	-0.897	11.462	-39.659	-39.659	0.000	0.000	0.000	0.000
40	G	51	HIS	0	-0.003	-0.011	5.295	1.409	1.409	0.000	0.000	0.000	0.000
41	G	52	ALA	0	-0.029	-0.020	8.999	-1.810	-1.810	0.000	0.000	0.000	0.000
42	G	53	ILE	0	0.056	0.037	11.791	0.574	0.574	0.000	0.000	0.000	0.000
43	G	54	GLU	-1	-0.934	-0.976	8.635	-60.338	-60.338	0.000	0.000	0.000	0.000
44	G	55	LEU	0	-0.096	-0.060	8.387	-0.069	-0.069	0.000	0.000	0.000	0.000
45	G	56	ILE	0	0.016	0.005	10.932	1.067	1.067	0.000	0.000	0.000	0.000
46	G	57	SER	0	0.021	0.028	14.391	2.279	2.279	0.000	0.000	0.000	0.000
47	G	58	GLN	0	-0.015	-0.017	10.583	3.245	3.245	0.000	0.000	0.000	0.000
48	G	59	GLY	0	0.010	-0.004	13.837	1.505	1.505	0.000	0.000	0.000	0.000
49	G	60	ALA	0	0.012	0.004	15.344	1.744	1.744	0.000	0.000	0.000	0.000
50	G	61	LEU	0	0.027	0.014	16.354	1.419	1.419	0.000	0.000	0.000	0.000
51	G	62	SER	0	-0.063	-0.062	14.849	1.940	1.940	0.000	0.000	0.000	0.000
52	G	63	PHE	0	-0.036	-0.027	17.963	0.938	0.938	0.000	0.000	0.000	0.000
53	G	64	LEU	0	0.037	0.043	20.636	1.081	1.081	0.000	0.000	0.000	0.000
54	G	65	LYS	1	0.807	0.890	19.099	29.393	29.393	0.000	0.000	0.000	0.000
55	G	66	ALA	0	-0.045	-0.020	21.409	1.071	1.071	0.000	0.000	0.000	0.000
56	G	67	LYS	1	0.916	0.959	23.259	24.115	24.115	0.000	0.000	0.000	0.000
57	G	68	GLN	0	-0.051	-0.024	23.090	0.870	0.870	0.000	0.000	0.000	0.000
58	G	69	GLY	0	0.109	0.053	24.525	-0.884	-0.884	0.000	0.000	0.000	0.000
59	G	70	GLY	0	0.030	0.027	26.008	-0.459	-0.459	0.000	0.000	0.000	0.000
60	G	71	SER	0	-0.052	-0.034	21.457	-0.227	-0.227	0.000	0.000	0.000	0.000
61	G	72	GLY	0	0.013	-0.003	21.214	-1.491	-1.491	0.000	0.000	0.000	0.000
62	G	73	THR	0	0.043	0.017	22.076	-0.772	-0.772	0.000	0.000	0.000	0.000
63	G	74	ASP	-1	-0.791	-0.858	21.287	-27.568	-27.568	0.000	0.000	0.000	0.000
64	G	75	LEU	0	-0.064	-0.037	16.639	-0.963	-0.963	0.000	0.000	0.000	0.000
65	G	76	ILE	0	0.042	0.028	19.954	-1.057	-1.057	0.000	0.000	0.000	0.000
66	G	77	PHE	0	0.013	0.009	22.235	-0.154	-0.154	0.000	0.000	0.000	0.000
67	G	78	TYR	0	-0.070	-0.037	15.313	-0.459	-0.459	0.000	0.000	0.000	0.000
68	G	79	LEU	0	-0.030	-0.014	16.979	-0.943	-0.943	0.000	0.000	0.000	0.000
69	G	80	LEU	0	0.014	0.008	19.372	-0.235	-0.235	0.000	0.000	0.000	0.000
70	G	81	GLU	-1	-0.917	-0.955	20.341	-27.763	-27.763	0.000	0.000	0.000	0.000
71	G	82	VAL	0	-0.008	-0.024	15.712	-0.301	-0.301	0.000	0.000	0.000	0.000
72	G	83	TYR	0	-0.034	-0.034	18.279	-1.560	-1.560	0.000	0.000	0.000	0.000
73	G	84	ASP	-1	-0.842	-0.880	20.906	-22.075	-22.075	0.000	0.000	0.000	0.000
74	G	85	LEU	0	-0.047	-0.026	19.265	0.098	0.098	0.000	0.000	0.000	0.000
75	G	86	ALA	0	-0.078	-0.042	17.966	-0.158	-0.158	0.000	0.000	0.000	0.000
76	G	87	GLU	-1	-0.927	-0.959	19.905	-23.163	-23.163	0.000	0.000	0.000	0.000
77	G	88	VAL	0	-0.046	-0.014	19.381	0.095	0.095	0.000	0.000	0.000	0.000
78	G	89	LYS	1	0.891	0.946	22.178	24.651	24.651	0.000	0.000	0.000	0.000
79	G	90	VAL	0	-0.005	0.010	24.038	-0.905	-0.905	0.000	0.000	0.000	0.000
80	G	91	ASP	-1	-0.819	-0.873	22.074	-27.188	-27.188	0.000	0.000	0.000	0.000
81	G	92	ASP	-1	-0.868	-0.941	22.475	-26.481	-26.481	0.000	0.000	0.000	0.000
82	G	93	ILE	0	0.002	0.004	17.298	-0.853	-0.853	0.000	0.000	0.000	0.000
83	G	94	SER	0	-0.064	-0.069	19.832	-0.606	-0.606	0.000	0.000	0.000	0.000
84	G	95	VAL	0	0.072	0.033	21.334	-0.230	-0.230	0.000	0.000	0.000	0.000
85	G	96	ALA	0	0.011	0.012	20.468	0.126	0.126	0.000	0.000	0.000	0.000
86	G	97	ARG	1	0.821	0.905	14.603	36.027	36.027	0.000	0.000	0.000	0.000
87	G	98	LEU	0	0.016	0.011	19.775	-0.110	-0.110	0.000	0.000	0.000	0.000
88	G	99	VAL	0	0.039	0.016	23.101	0.480	0.480	0.000	0.000	0.000	0.000
89	G	100	ARG	1	0.892	0.949	14.746	35.052	35.052	0.000	0.000	0.000	0.000
90	G	101	LEU	0	-0.024	-0.020	19.343	-0.251	-0.251	0.000	0.000	0.000	0.000
91	G	102	ILE	0	0.013	0.000	22.793	0.538	0.538	0.000	0.000	0.000	0.000
92	G	103	ALA	0	-0.008	0.004	24.457	0.736	0.736	0.000	0.000	0.000	0.000
93	G	104	GLU	-1	-0.864	-0.925	21.938	-26.040	-26.040	0.000	0.000	0.000	0.000
94	G	105	LEU	0	-0.034	-0.009	25.391	-0.006	-0.006	0.000	0.000	0.000	0.000
95	G	106	ASP	-1	-0.808	-0.873	27.758	-18.518	-18.518	0.000	0.000	0.000	0.000
96	G	107	PRO	0	0.003	-0.009	30.868	-0.206	-0.206	0.000	0.000	0.000	0.000
97	G	108	SER	0	-0.045	-0.040	33.904	0.471	0.471	0.000	0.000	0.000	0.000
98	G	109	GLU	-1	-0.924	-0.963	28.932	-21.332	-21.332	0.000	0.000	0.000	0.000
99	G	110	PRO	0	-0.006	-0.011	32.227	0.205	0.205	0.000	0.000	0.000	0.000
100	G	111	ASN	0	-0.002	-0.010	28.333	0.370	0.370	0.000	0.000	0.000	0.000
101	G	112	LEU	0	0.033	0.026	30.528	-0.441	-0.441	0.000	0.000	0.000	0.000
102	G	113	LYS	1	0.966	0.994	31.840	16.663	16.663	0.000	0.000	0.000	0.000
103	G	114	ASP	-1	-0.890	-0.927	31.929	-18.284	-18.284	0.000	0.000	0.000	0.000
104	G	115	VAL	0	-0.039	-0.027	26.505	-0.532	-0.532	0.000	0.000	0.000	0.000
105	G	116	ILE	0	0.029	0.011	28.588	-0.609	-0.609	0.000	0.000	0.000	0.000
106	G	117	THR	0	-0.034	-0.037	30.757	0.241	0.241	0.000	0.000	0.000	0.000
107	G	118	GLY	0	0.006	-0.001	28.602	0.063	0.063	0.000	0.000	0.000	0.000
108	G	119	MET	0	-0.037	-0.018	24.518	-0.280	-0.280	0.000	0.000	0.000	0.000
109	G	120	ASN	0	0.050	0.035	27.994	-0.136	-0.136	0.000	0.000	0.000	0.000
110	G	121	ASN	0	0.019	0.002	30.904	0.402	0.402	0.000	0.000	0.000	0.000
111	G	122	TRP	0	-0.028	-0.014	24.114	0.259	0.259	0.000	0.000	0.000	0.000
112	G	123	SER	0	-0.010	-0.026	28.112	0.215	0.215	0.000	0.000	0.000	0.000
113	G	124	ILE	0	-0.043	-0.003	29.805	0.312	0.312	0.000	0.000	0.000	0.000
114	G	125	LYS	1	0.792	0.885	28.042	21.589	21.589	0.000	0.000	0.000	0.000
115	G	126	PHE	0	-0.036	-0.013	26.237	-0.043	-0.043	0.000	0.000	0.000	0.000
116	G	127	SER	0	-0.018	-0.026	28.801	-0.410	-0.410	0.000	0.000	0.000	0.000
117	G	128	GLU	-1	-0.898	-0.939	31.494	-16.696	-16.696	0.000	0.000	0.000	0.000
118	G	129	TYR	0	0.012	0.007	33.003	0.815	0.815	0.000	0.000	0.000	0.000
119	G	130	LYS	1	0.985	0.988	35.441	14.559	14.559	0.000	0.000	0.000	0.000
120	G	131	PHE	0	-0.019	-0.024	37.679	0.161	0.161	0.000	0.000	0.000	0.000
121	G	132	GLY	0	0.019	0.008	33.351	-0.036	-0.036	0.000	0.000	0.000	0.000
122	G	133	ASP	-1	-0.821	-0.921	30.631	-19.891	-19.891	0.000	0.000	0.000	0.000
123	G	134	PRO	0	0.037	0.032	32.702	-0.112	-0.112	0.000	0.000	0.000	0.000
124	G	135	TYR	0	0.035	0.012	29.780	0.111	0.111	0.000	0.000	0.000	0.000
125	G	136	LEU	0	-0.047	-0.031	27.196	-0.230	-0.230	0.000	0.000	0.000	0.000
126	G	137	HIS	1	0.766	0.872	30.300	17.824	17.824	0.000	0.000	0.000	0.000
127	G	138	ASN	0	0.064	0.052	33.270	0.547	0.547	0.000	0.000	0.000	0.000
128	G	139	THR	0	-0.073	-0.034	28.151	0.028	0.028	0.000	0.000	0.000	0.000
129	G	140	ILE	0	-0.021	-0.025	29.846	0.095	0.095	0.000	0.000	0.000	0.000
130	G	141	GLY	0	0.032	0.016	32.570	0.189	0.189	0.000	0.000	0.000	0.000
131	G	142	SER	0	0.027	0.012	34.121	0.368	0.368	0.000	0.000	0.000	0.000
132	G	143	LYS	1	0.813	0.902	30.142	20.178	20.178	0.000	0.000	0.000	0.000
133	G	144	LEU	0	-0.036	-0.025	33.979	0.070	0.070	0.000	0.000	0.000	0.000
134	G	145	LEU	0	0.020	0.012	36.604	0.265	0.265	0.000	0.000	0.000	0.000
135	G	146	GLU	-1	-0.890	-0.937	33.928	-18.428	-18.428	0.000	0.000	0.000	0.000
136	G	147	GLY	0	-0.022	-0.013	36.962	0.058	0.058	0.000	0.000	0.000	0.000
137	G	148	ASP	-1	-0.952	-0.961	37.718	-14.282	-14.282	0.000	0.000	0.000	0.000
138	G	149	PHE	0	-0.013	-0.004	36.756	0.155	0.155	0.000	0.000	0.000	0.000
139	G	150	VAL	0	0.068	0.029	40.660	-0.241	-0.241	0.000	0.000	0.000	0.000
140	G	151	TYR	0	0.043	0.020	43.288	0.049	0.049	0.000	0.000	0.000	0.000
141	G	152	GLU	-1	-0.958	-0.988	38.875	-15.306	-15.306	0.000	0.000	0.000	0.000
142	G	153	ALA	0	-0.003	-0.004	39.043	-0.306	-0.306	0.000	0.000	0.000	0.000
143	G	154	GLU	-1	-0.758	-0.839	40.073	-13.524	-13.524	0.000	0.000	0.000	0.000
144	G	155	ARG	1	0.921	0.963	40.196	15.180	15.180	0.000	0.000	0.000	0.000
145	G	156	TYR	0	-0.051	-0.044	33.809	-0.454	-0.454	0.000	0.000	0.000	0.000
146	G	157	PHE	0	0.004	-0.010	36.825	-0.368	-0.368	0.000	0.000	0.000	0.000
147	G	158	MET	0	-0.024	0.006	40.161	0.011	0.011	0.000	0.000	0.000	0.000
148	G	159	LEU	0	-0.052	-0.023	39.118	0.070	0.070	0.000	0.000	0.000	0.000
149	G	160	GLY	0	0.045	0.036	36.931	-0.600	-0.600	0.000	0.000	0.000	0.000
150	G	161	THR	0	-0.089	-0.068	34.543	0.176	0.176	0.000	0.000	0.000	0.000
151	G	162	HIS	0	-0.031	-0.036	37.828	-0.135	-0.135	0.000	0.000	0.000	0.000
152	G	163	ASP	-1	-0.831	-0.912	35.973	-16.880	-16.880	0.000	0.000	0.000	0.000
153	G	164	SER	0	-0.049	-0.025	37.252	-0.031	-0.031	0.000	0.000	0.000	0.000
154	G	165	MET	0	-0.008	0.037	39.532	0.276	0.276	0.000	0.000	0.000	0.000
155	G	166	ILE	0	0.004	-0.002	41.734	0.277	0.277	0.000	0.000	0.000	0.000
156	G	167	LYS	1	0.882	0.940	34.734	17.631	17.631	0.000	0.000	0.000	0.000
157	G	168	TYR	0	-0.057	-0.044	41.883	0.126	0.126	0.000	0.000	0.000	0.000
158	G	169	VAL	0	0.030	0.013	44.311	0.279	0.279	0.000	0.000	0.000	0.000
159	G	170	ASP	-1	-0.831	-0.902	43.673	-13.838	-13.838	0.000	0.000	0.000	0.000
160	G	171	LEU	0	-0.042	-0.012	42.530	0.169	0.169	0.000	0.000	0.000	0.000
161	G	172	LEU	0	-0.008	-0.016	45.624	0.177	0.177	0.000	0.000	0.000	0.000
162	G	173	TRP	0	0.004	0.017	48.973	0.378	0.378	0.000	0.000	0.000	0.000
163	G	174	ASP	-1	-0.878	-0.948	46.473	-13.134	-13.134	0.000	0.000	0.000	0.000
164	G	175	TRP	0	-0.048	-0.024	47.914	0.083	0.083	0.000	0.000	0.000	0.000
165	G	176	LEU	0	0.008	0.004	50.589	0.196	0.196	0.000	0.000	0.000	0.000
166	G	177	CYS	0	-0.097	-0.063	52.133	0.293	0.293	0.000	0.000	0.000	0.000
167	G	178	GLN	0	-0.062	-0.025	48.857	-0.087	-0.087	0.000	0.000	0.000	0.000
168	G	179	VAL	0	-0.044	-0.017	53.426	0.066	0.066	0.000	0.000	0.000	0.000
169	G	180	ASP	-1	-0.980	-0.977	56.521	-10.804	-10.804	0.000	0.000	0.000	0.000
170	G	181	ASP	-1	-0.840	-0.892	59.283	-10.071	-10.071	0.000	0.000	0.000	0.000
171	G	182	ILE	0	-0.032	-0.023	59.823	-0.171	-0.171	0.000	0.000	0.000	0.000
172	G	183	GLU	-1	-0.856	-0.921	62.110	-9.440	-9.440	0.000	0.000	0.000	0.000
173	G	184	ASP	-1	-0.804	-0.907	62.574	-10.110	-10.110	0.000	0.000	0.000	0.000
174	G	185	SER	0	-0.001	-0.006	62.259	-0.097	-0.097	0.000	0.000	0.000	0.000
175	G	186	THR	0	-0.011	-0.027	58.642	-0.162	-0.162	0.000	0.000	0.000	0.000
176	G	187	VAL	0	-0.008	-0.004	58.037	-0.259	-0.259	0.000	0.000	0.000	0.000
177	G	188	ALA	0	0.003	0.002	57.438	-0.232	-0.232	0.000	0.000	0.000	0.000
178	G	189	GLU	-1	-0.943	-0.950	56.043	-11.327	-11.327	0.000	0.000	0.000	0.000
179	G	190	PHE	0	-0.034	-0.016	51.731	-0.280	-0.280	0.000	0.000	0.000	0.000
180	G	191	PHE	0	-0.030	-0.011	53.011	-0.205	-0.205	0.000	0.000	0.000	0.000
181	G	192	SER	0	-0.023	-0.038	54.498	-0.176	-0.176	0.000	0.000	0.000	0.000
182	G	193	ARG	1	0.871	0.937	49.163	12.553	12.553	0.000	0.000	0.000	0.000
183	G	194	LEU	0	0.001	0.010	48.574	-0.231	-0.231	0.000	0.000	0.000	0.000
184	G	195	VAL	0	0.003	0.005	50.799	-0.141	-0.141	0.000	0.000	0.000	0.000
185	G	196	PHE	0	0.017	-0.006	52.802	-0.046	-0.046	0.000	0.000	0.000	0.000
186	G	197	ASN	0	-0.012	-0.013	47.508	-0.020	-0.020	0.000	0.000	0.000	0.000
187	G	198	TYR	0	0.007	-0.006	43.524	-0.267	-0.267	0.000	0.000	0.000	0.000
188	G	199	LEU	0	-0.017	-0.004	48.975	-0.017	-0.017	0.000	0.000	0.000	0.000
189	G	200	PHE	0	0.012	0.021	49.582	0.004	0.004	0.000	0.000	0.000	0.000
190	G	201	ILE	0	-0.094	-0.035	43.970	-0.183	-0.183	0.000	0.000	0.000	0.000
191	G	202	SER	0	-0.027	-0.019	47.046	-0.145	-0.145	0.000	0.000	0.000	0.000
192	G	203	ASN	0	-0.045	-0.004	44.302	0.202	0.202	0.000	0.000	0.000	0.000
193	G	204	ILE	0	0.057	0.010	48.117	0.045	0.045	0.000	0.000	0.000	0.000
194	G	205	SER	0	-0.029	-0.005	47.351	0.199	0.199	0.000	0.000	0.000	0.000
195	G	206	PHE	0	0.034	0.003	41.577	0.017	0.017	0.000	0.000	0.000	0.000
196	G	207	ALA	0	0.031	0.041	47.672	0.055	0.055	0.000	0.000	0.000	0.000
197	G	208	HIS	0	-0.035	-0.037	51.031	0.191	0.191	0.000	0.000	0.000	0.000
198	G	209	GLU	-1	-0.801	-0.894	46.557	-13.518	-13.518	0.000	0.000	0.000	0.000
199	G	210	SER	0	-0.008	-0.040	48.094	0.085	0.085	0.000	0.000	0.000	0.000
200	G	211	LYS	1	0.809	0.905	49.794	11.386	11.386	0.000	0.000	0.000	0.000
201	G	212	ASP	-1	-0.798	-0.887	52.921	-11.315	-11.315	0.000	0.000	0.000	0.000
202	G	213	ILE	0	-0.037	-0.022	47.338	0.090	0.090	0.000	0.000	0.000	0.000
203	G	214	PHE	0	0.016	0.001	51.529	0.045	0.045	0.000	0.000	0.000	0.000
204	G	215	LEU	0	-0.002	-0.004	53.170	0.157	0.157	0.000	0.000	0.000	0.000
205	G	216	GLU	-1	-0.824	-0.901	54.952	-10.644	-10.644	0.000	0.000	0.000	0.000
206	G	217	ARG	1	0.767	0.876	46.738	13.102	13.102	0.000	0.000	0.000	0.000
207	G	218	PHE	0	-0.012	-0.009	54.937	0.092	0.092	0.000	0.000	0.000	0.000
208	G	219	ILE	0	-0.007	-0.010	57.757	0.190	0.190	0.000	0.000	0.000	0.000
209	G	220	GLU	-1	-0.929	-0.957	56.420	-10.676	-10.676	0.000	0.000	0.000	0.000
210	G	221	LYS	1	0.824	0.926	55.198	11.244	11.244	0.000	0.000	0.000	0.000
211	G	222	PHE	0	-0.008	-0.026	56.978	0.046	0.046	0.000	0.000	0.000	0.000
212	G	223	HIS	0	-0.074	-0.016	61.192	0.316	0.316	0.000	0.000	0.000	0.000
213	G	224	PRO	0	0.011	0.021	62.952	0.180	0.180	0.000	0.000	0.000	0.000
214	G	225	LYS	0	-0.017	0.024	65.895	-0.026	-0.026	0.000	0.000	0.000	0.000
215	G	226	TYR	0	-0.014	-0.017	63.583	-0.065	-0.065	0.000	0.000	0.000	0.000
216	G	227	GLU	-1	-0.947	-0.957	67.649	-8.852	-8.852	0.000	0.000	0.000	0.000
217	G	228	LYS	1	0.785	0.883	60.254	10.353	10.353	0.000	0.000	0.000	0.000
218	G	229	ILE	0	0.012	0.010	65.937	0.140	0.140	0.000	0.000	0.000	0.000
219	G	230	ASP	0	-0.045	-0.067	63.023	-0.073	-0.073	0.000	0.000	0.000	0.000
220	G	231	LYS	1	0.874	0.918	65.047	9.437	9.437	0.000	0.000	0.000	0.000
221	G	232	ASN	0	-0.036	-0.020	64.573	-0.082	-0.082	0.000	0.000	0.000	0.000
222	G	233	GLY	0	0.014	0.009	61.234	-0.100	-0.100	0.000	0.000	0.000	0.000
223	G	234	TYR	0	-0.012	0.015	58.015	-0.247	-0.247	0.000	0.000	0.000	0.000
224	G	235	GLU	-1	-0.790	-0.873	60.463	-10.156	-10.156	0.000	0.000	0.000	0.000
225	G	236	ILE	0	-0.049	-0.010	60.918	-0.162	-0.162	0.000	0.000	0.000	0.000
226	G	237	VAL	0	0.025	0.010	60.712	0.176	0.176	0.000	0.000	0.000	0.000
227	G	238	PHE	0	-0.013	0.008	63.539	-0.041	-0.041	0.000	0.000	0.000	0.000
228	G	239	PHE	0	0.066	0.009	60.931	0.075	0.075	0.000	0.000	0.000	0.000
229	G	240	GLU	-1	-0.914	-0.952	66.823	-8.815	-8.815	0.000	0.000	0.000	0.000
230	G	241	ASP	0	-0.090	-0.093	68.533	0.131	0.131	0.000	0.000	0.000	0.000
231	G	242	TYR	0	-0.030	-0.018	63.407	0.010	0.010	0.000	0.000	0.000	0.000
232	G	243	SER	0	0.008	0.005	65.665	-0.056	-0.056	0.000	0.000	0.000	0.000
233	G	244	ASP	-1	-0.770	-0.896	62.629	-10.377	-10.377	0.000	0.000	0.000	0.000
234	G	245	LEU	0	0.030	0.015	59.355	-0.137	-0.137	0.000	0.000	0.000	0.000
235	G	246	ASN	0	-0.010	0.011	61.845	-0.201	-0.201	0.000	0.000	0.000	0.000
236	G	247	PHE	0	-0.025	-0.009	62.450	-0.027	-0.027	0.000	0.000	0.000	0.000
237	G	248	LEU	0	0.007	-0.004	58.200	-0.095	-0.095	0.000	0.000	0.000	0.000
238	G	249	GLN	0	-0.016	-0.024	59.089	-0.223	-0.223	0.000	0.000	0.000	0.000
239	G	250	LEU	0	-0.016	-0.012	60.366	-0.052	-0.052	0.000	0.000	0.000	0.000
240	G	251	LEU	0	-0.008	0.016	58.993	0.023	0.023	0.000	0.000	0.000	0.000
241	G	252	LEU	0	0.032	0.028	54.550	-0.059	-0.059	0.000	0.000	0.000	0.000
242	G	253	ILE	0	0.016	0.003	58.082	-0.057	-0.057	0.000	0.000	0.000	0.000
243	G	254	THR	0	-0.045	-0.035	60.300	0.104	0.104	0.000	0.000	0.000	0.000
244	G	255	CYS	0	-0.018	0.001	57.121	0.106	0.106	0.000	0.000	0.000	0.000
245	G	256	GLN	0	0.033	0.020	56.171	-0.058	-0.058	0.000	0.000	0.000	0.000
246	G	257	THR	0	-0.094	-0.058	58.503	0.088	0.088	0.000	0.000	0.000	0.000
247	G	258	LYS	1	0.870	0.931	56.968	11.118	11.118	0.000	0.000	0.000	0.000
248	G	259	ASP	-1	-0.817	-0.883	61.625	-9.367	-9.367	0.000	0.000	0.000	0.000
249	G	260	LYS	1	0.964	0.968	65.477	9.733	9.733	0.000	0.000	0.000	0.000
250	G	261	SER	0	-0.057	-0.043	66.482	0.107	0.107	0.000	0.000	0.000	0.000
251	G	262	TYR	0	-0.035	-0.015	66.157	0.093	0.093	0.000	0.000	0.000	0.000
252	G	263	PHE	0	0.050	0.026	62.305	0.064	0.064	0.000	0.000	0.000	0.000
253	G	264	LEU	0	-0.049	-0.017	66.119	0.004	0.004	0.000	0.000	0.000	0.000
254	G	265	ASN	0	-0.028	-0.024	69.329	0.148	0.148	0.000	0.000	0.000	0.000
255	G	266	LEU	0	0.002	0.010	64.207	0.086	0.086	0.000	0.000	0.000	0.000
256	G	267	LYS	1	0.937	0.970	64.662	9.870	9.870	0.000	0.000	0.000	0.000
257	G	268	ASN	0	-0.048	-0.035	68.312	-0.001	-0.001	0.000	0.000	0.000	0.000
258	G	269	HIS	0	-0.034	0.001	70.695	0.217	0.217	0.000	0.000	0.000	0.000
259	G	270	TYR	0	-0.021	0.000	67.496	0.056	0.056	0.000	0.000	0.000	0.000
260	G	271	LEU	0	0.012	0.022	68.197	-0.139	-0.139	0.000	0.000	0.000	0.000
261	G	272	ASP	-1	-0.878	-0.937	68.845	-9.150	-9.150	0.000	0.000	0.000	0.000
262	G	273	PHE	0	0.031	0.009	64.246	-0.104	-0.104	0.000	0.000	0.000	0.000
263	G	274	SER	0	-0.033	-0.037	64.061	-0.206	-0.206	0.000	0.000	0.000	0.000
264	G	275	GLN	0	-0.074	-0.039	65.006	0.005	0.005	0.000	0.000	0.000	0.000
265	G	276	ALA	0	-0.024	-0.007	63.008	-0.065	-0.065	0.000	0.000	0.000	0.000
266	G	277	TYR	0	-0.032	-0.045	58.641	-0.201	-0.201	0.000	0.000	0.000	0.000
267	G	278	LYS	1	0.874	0.944	60.704	9.785	9.785	0.000	0.000	0.000	0.000
268	G	279	SER	0	-0.017	-0.006	56.464	0.005	0.005	0.000	0.000	0.000	0.000
269	G	280	GLU	-1	-0.833	-0.925	55.326	-11.347	-11.347	0.000	0.000	0.000	0.000
270	G	281	LEU	0	-0.020	-0.008	57.389	-0.041	-0.041	0.000	0.000	0.000	0.000
271	G	282	GLU	-1	-0.908	-0.951	60.466	-10.124	-10.124	0.000	0.000	0.000	0.000
272	G	283	PHE	0	-0.041	-0.008	51.452	-0.035	-0.035	0.000	0.000	0.000	0.000
273	G	284	LEU	0	0.022	-0.003	55.150	-0.035	-0.035	0.000	0.000	0.000	0.000
274	G	285	GLY	0	-0.013	-0.004	57.848	0.063	0.063	0.000	0.000	0.000	0.000
275	G	286	GLN	0	-0.019	0.003	56.846	0.155	0.155	0.000	0.000	0.000	0.000
276	G	287	GLU	-1	-0.838	-0.927	52.001	-12.294	-12.294	0.000	0.000	0.000	0.000
277	G	288	TYR	0	-0.061	-0.052	52.617	0.045	0.045	0.000	0.000	0.000	0.000
278	G	289	PHE	0	-0.020	-0.009	58.281	0.130	0.130	0.000	0.000	0.000	0.000
279	G	290	ASN	0	-0.065	-0.028	60.384	0.088	0.088	0.000	0.000	0.000	0.000
280	G	291	ILE	0	-0.147	-0.079	61.483	0.245	0.245	0.000	0.000	0.000	0.000
281	G	292	VAL	-1	-0.855	-0.917	61.429	-10.321	-10.321	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:12:LYS)