FMO DATABASE

FMODB ID: G8711

Calculation Name: 1G6H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | magnesium ion | methyl mercury ion

Ligand 3-letter code: ADP | MG | MMC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q58663

Base Structure: X-ray

Registration Date: 2025-09-02

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3388547.901654
FMO2-HF: Nuclear repulsion	3288634.267354
FMO2-HF: Total energy	-99913.6343
FMO2-MP2: Total energy	-100205.63801

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-81.149	-77.709	1.16	-1.799	-2.8	-0.012

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.911

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	6	GLU	-1	-0.725	-0.822	3.687	-28.784	-26.786	-0.009	-0.865	-1.122	-0.005
28	A	31	ASN	0	-0.027	-0.021	2.382	-6.264	-5.530	1.167	-0.815	-1.087	-0.007
29	A	32	LYS	1	0.974	0.980	4.435	36.580	36.719	-0.001	-0.017	-0.121	0.000
30	A	33	GLY	0	-0.005	-0.005	4.032	-5.678	-5.424	0.000	-0.059	-0.195	0.000
31	A	34	ASP	-1	-0.851	-0.924	4.581	-40.852	-40.726	-0.001	-0.011	-0.114	0.000
233	A	236	ARG	1	0.818	0.881	3.272	38.574	38.763	0.004	-0.032	-0.161	0.000
4	A	7	ILE	0	-0.094	-0.044	5.614	0.649	0.649	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.030	0.003	8.284	2.840	2.840	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.765	0.875	9.761	20.831	20.831	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.029	-0.034	12.113	0.893	0.893	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.819	-0.905	15.253	-18.418	-18.418	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.006	-0.022	17.689	0.515	0.515	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.019	0.000	19.512	0.611	0.611	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.017	0.007	21.841	0.095	0.095	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.743	0.852	25.530	10.148	10.148	0.000	0.000	0.000	0.000
13	A	16	TYR	0	0.029	0.013	27.779	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.044	-0.031	29.316	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.000	0.005	34.039	0.187	0.187	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.886	-0.961	35.784	-8.038	-8.038	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.060	-0.017	31.106	-0.126	-0.126	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.857	0.928	28.424	10.186	10.186	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.001	0.005	28.630	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.082	-0.038	22.522	-0.404	-0.404	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.830	-0.921	24.616	-10.448	-10.448	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.058	0.040	22.934	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.027	-0.018	17.937	-0.607	-0.607	0.000	0.000	0.000	0.000
24	A	27	SER	0	0.007	0.024	15.707	-0.214	-0.214	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.018	0.008	12.962	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.022	-0.041	7.882	-1.055	-1.055	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.012	0.002	7.654	0.108	0.108	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.021	-0.025	6.831	2.132	2.132	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.018	-0.015	9.170	-0.565	-0.565	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.022	-0.005	11.338	1.010	1.010	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.013	-0.002	14.924	-0.378	-0.378	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.009	0.000	17.437	0.502	0.502	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.055	0.019	20.574	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.034	0.044	23.872	0.037	0.037	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.044	-0.030	27.212	-0.451	-0.451	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.018	-0.012	29.476	0.140	0.140	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.066	-0.044	25.290	-0.176	-0.176	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.096	0.041	24.912	-0.274	-0.274	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.826	0.917	21.590	11.568	11.568	0.000	0.000	0.000	0.000
44	A	47	SER	0	0.036	-0.008	21.831	-0.341	-0.341	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.070	-0.023	24.052	0.213	0.213	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.063	0.029	17.400	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.040	0.015	17.515	-0.369	-0.369	0.000	0.000	0.000	0.000
48	A	51	ASN	0	0.011	0.025	20.552	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.009	0.009	21.067	0.122	0.122	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.030	-0.011	15.884	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.053	-0.050	19.378	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.077	0.035	21.418	0.383	0.383	0.000	0.000	0.000	0.000
53	A	56	PHE	0	-0.064	-0.035	24.370	0.560	0.560	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.066	-0.031	25.687	0.475	0.475	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.815	0.908	25.568	10.336	10.336	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.029	0.010	23.547	0.211	0.211	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.814	-0.894	25.696	-9.927	-9.927	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.938	-0.971	25.816	-10.607	-10.607	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.057	0.032	22.214	-0.272	-0.272	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.810	0.888	19.140	13.562	13.562	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.019	-0.001	16.291	-0.501	-0.501	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.044	-0.010	13.790	0.600	0.600	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.051	0.007	12.374	-1.353	-1.353	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.854	-0.923	10.991	-22.261	-22.261	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.004	-0.009	12.050	1.242	1.242	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.923	0.988	13.459	19.821	19.821	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.758	-0.838	16.635	-14.797	-14.797	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.013	-0.028	16.510	0.479	0.479	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.004	-0.032	19.747	0.299	0.299	0.000	0.000	0.000	0.000
70	A	73	ASN	0	-0.026	-0.011	21.670	0.319	0.319	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.848	0.952	21.476	13.682	13.682	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.770	-0.870	24.280	-10.647	-10.647	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.000	0.006	23.850	-0.391	-0.391	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.027	0.012	24.370	-0.352	-0.352	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.887	-0.945	24.087	-12.165	-12.165	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.011	-0.017	19.394	-0.531	-0.531	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.050	0.033	20.112	-0.858	-0.858	0.000	0.000	0.000	0.000
78	A	81	HIS	0	-0.016	-0.001	21.018	-0.638	-0.638	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.077	-0.036	17.272	-0.220	-0.220	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.010	0.004	16.542	-1.270	-1.270	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.017	-0.007	15.497	-0.900	-0.900	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.006	0.006	17.585	0.952	0.952	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.862	0.922	18.845	11.630	11.630	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.009	-0.001	20.779	0.368	0.368	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.021	-0.006	23.144	0.216	0.216	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.024	0.015	26.868	0.122	0.122	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.020	-0.042	29.581	0.128	0.128	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.010	0.011	32.345	0.269	0.269	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.081	0.025	35.594	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.037	0.013	38.540	0.040	0.040	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.015	0.005	32.999	0.046	0.046	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.846	0.932	34.775	8.380	8.380	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.834	-0.898	37.997	-6.947	-6.947	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.069	-0.010	35.297	0.125	0.125	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.005	-0.019	37.810	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.002	0.004	31.839	-0.227	-0.227	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.016	0.006	32.554	-0.264	-0.264	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.854	-0.912	33.223	-8.018	-8.018	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.062	-0.057	31.569	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.013	0.005	27.257	-0.286	-0.286	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.020	0.009	29.763	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.038	-0.020	31.678	0.065	0.065	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.014	0.001	28.527	0.019	0.019	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.799	-0.895	28.141	-11.072	-11.072	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.068	-0.020	30.627	0.092	0.092	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.034	0.004	31.307	0.188	0.188	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.037	0.027	26.677	-0.197	-0.197	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.008	-0.001	24.550	-0.224	-0.224	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.910	-0.933	25.202	-9.840	-9.840	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.013	-0.013	28.205	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.027	-0.009	29.171	0.230	0.230	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.009	-0.008	31.793	0.281	0.281	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.012	0.003	32.545	0.371	0.371	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.024	-0.009	31.727	0.151	0.151	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.041	-0.029	34.239	0.227	0.227	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.048	-0.036	37.179	0.252	0.252	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.014	0.016	35.303	0.265	0.265	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.913	0.979	37.385	7.558	7.558	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.937	0.980	39.180	7.033	7.033	0.000	0.000	0.000	0.000
120	A	123	TRP	0	-0.013	-0.027	40.609	0.291	0.291	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.004	0.002	36.135	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.011	0.008	34.458	0.177	0.177	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.964	0.957	35.854	7.973	7.973	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.909	-0.946	35.130	-8.521	-8.521	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.876	-0.942	34.073	-8.914	-8.914	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.888	-0.936	27.973	-10.931	-10.931	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.054	-0.019	29.481	-0.348	-0.348	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.016	-0.011	30.421	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.897	-0.945	29.768	-10.132	-10.132	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.771	0.859	24.658	11.275	11.275	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.035	0.001	26.731	-0.284	-0.284	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.001	-0.018	28.653	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.978	0.997	23.202	12.476	12.476	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.034	-0.009	23.178	-0.459	-0.459	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.013	-0.017	25.383	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.950	-0.967	27.090	-10.908	-10.908	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.046	-0.022	19.388	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.036	-0.027	23.074	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.904	0.956	25.595	11.734	11.734	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.004	-0.007	28.558	0.361	0.361	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.039	0.017	31.031	0.178	0.178	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.008	-0.005	32.667	0.058	0.058	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.033	-0.019	33.207	0.250	0.250	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.010	-0.003	34.641	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.857	-0.932	35.554	-7.712	-7.712	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.901	0.966	37.253	7.934	7.934	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.881	0.936	37.735	6.761	6.761	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.015	-0.007	34.339	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.026	-0.023	35.923	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.954	-0.978	38.655	-7.152	-7.152	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.050	-0.012	32.705	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.001	-0.013	33.274	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.039	-0.003	32.711	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.028	-0.004	28.945	-0.260	-0.260	0.000	0.000	0.000	0.000
155	A	158	GLN	0	0.071	0.041	28.392	-0.151	-0.151	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.008	0.018	29.637	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.919	0.946	25.913	10.641	10.641	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.020	0.001	24.019	-0.440	-0.440	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.032	0.012	25.344	-0.312	-0.312	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.883	-0.906	26.220	-10.348	-10.348	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.008	-0.006	20.243	-0.327	-0.327	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.007	0.000	22.320	-0.434	-0.434	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.853	0.895	24.621	10.007	10.007	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.023	0.021	20.168	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.005	0.000	18.480	-0.401	-0.401	0.000	0.000	0.000	0.000
166	A	169	MET	0	-0.020	0.023	21.296	-0.252	-0.252	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.056	-0.036	21.110	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.033	-0.009	19.839	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.036	0.008	16.603	-0.618	-0.618	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.822	0.882	12.327	20.573	20.573	0.000	0.000	0.000	0.000
171	A	174	MET	0	-0.042	-0.022	10.854	-1.514	-1.514	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.004	0.008	13.641	1.320	1.320	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.006	-0.003	15.417	-0.689	-0.689	0.000	0.000	0.000	0.000
174	A	177	MET	0	-0.058	-0.036	17.464	0.991	0.991	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.809	-0.921	19.882	-12.543	-12.543	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.842	-0.908	22.488	-10.884	-10.884	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.022	0.003	20.343	0.481	0.481	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.046	-0.039	21.933	0.366	0.366	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.081	0.052	24.846	0.323	0.323	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.022	-0.011	27.284	0.219	0.219	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.086	-0.027	26.476	0.316	0.316	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.041	0.021	29.341	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.073	0.009	27.479	-0.275	-0.275	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.004	0.000	26.671	-0.378	-0.378	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.004	0.023	26.833	-0.241	-0.241	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.056	0.030	23.995	-0.348	-0.348	0.000	0.000	0.000	0.000
187	A	190	HIS	1	0.878	0.927	22.153	11.801	11.801	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.864	-0.937	22.149	-12.070	-12.070	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.013	0.014	20.925	-0.370	-0.370	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.072	0.015	16.200	-0.555	-0.555	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.002	0.010	17.564	-1.190	-1.190	0.000	0.000	0.000	0.000
192	A	195	HIS	1	0.879	0.937	18.220	12.075	12.075	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.018	0.022	14.093	-0.418	-0.418	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.008	0.006	12.917	-1.299	-1.299	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.954	-0.982	14.063	-14.775	-14.775	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.045	-0.018	15.045	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.857	0.929	7.650	27.481	27.481	0.000	0.000	0.000	0.000
198	A	201	ALA	0	-0.050	-0.022	10.383	-1.923	-1.923	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.855	0.941	12.630	15.673	15.673	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.035	-0.012	9.212	0.119	0.119	0.000	0.000	0.000	0.000
201	A	204	ILE	0	-0.032	-0.005	9.711	-1.246	-1.246	0.000	0.000	0.000	0.000
202	A	205	THR	0	-0.005	-0.008	8.048	-2.287	-2.287	0.000	0.000	0.000	0.000
203	A	206	PHE	0	0.016	0.000	10.085	2.088	2.088	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.020	0.026	11.740	-1.157	-1.157	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.028	-0.020	14.134	1.064	1.064	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.003	0.019	16.977	-0.415	-0.415	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.797	-0.930	19.794	-12.185	-12.185	0.000	0.000	0.000	0.000
208	A	211	HIS	0	-0.021	0.012	21.940	-0.312	-0.312	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.893	0.948	23.469	10.274	10.274	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.005	0.004	17.257	-0.233	-0.233	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.870	-0.937	21.453	-10.943	-10.943	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.026	-0.015	22.023	-0.427	-0.427	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.032	-0.021	18.782	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.030	0.019	17.599	-0.916	-0.916	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.011	-0.022	16.166	-0.853	-0.853	0.000	0.000	0.000	0.000
216	A	219	TYR	0	-0.055	-0.024	14.792	-0.175	-0.175	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.024	0.001	12.459	-0.858	-0.858	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.776	-0.855	7.097	-28.109	-28.109	0.000	0.000	0.000	0.000
219	A	222	HIS	1	0.746	0.854	8.059	24.856	24.856	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.029	0.022	10.084	0.720	0.720	0.000	0.000	0.000	0.000
221	A	224	TYR	0	0.022	0.004	11.496	-0.963	-0.963	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.022	0.009	15.803	0.484	0.484	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.031	-0.010	19.621	-0.201	-0.201	0.000	0.000	0.000	0.000
224	A	227	PHE	0	0.037	-0.002	22.042	0.411	0.411	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.011	0.000	25.686	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.070	0.049	25.194	0.107	0.107	0.000	0.000	0.000	0.000
227	A	230	GLN	0	-0.040	-0.023	22.938	-0.374	-0.374	0.000	0.000	0.000	0.000
228	A	231	ILE	0	-0.012	-0.012	17.071	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.001	-0.005	20.422	0.179	0.179	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.019	-0.014	18.987	0.208	0.208	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.828	-0.901	11.261	-22.917	-22.917	0.000	0.000	0.000	0.000
232	A	235	GLY	0	0.017	0.024	13.322	0.709	0.709	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.038	0.024	9.786	0.066	0.066	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.856	-0.917	10.802	-14.925	-14.925	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.932	-0.964	14.466	-14.813	-14.813	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.831	-0.903	12.419	-20.959	-20.959	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.022	-0.009	11.853	0.971	0.971	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.831	0.891	15.899	15.405	15.405	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.003	0.004	18.169	1.251	1.251	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.001	-0.005	16.615	0.698	0.698	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.032	-0.029	19.535	0.512	0.512	0.000	0.000	0.000	0.000
243	A	246	SER	0	-0.039	-0.014	21.855	0.717	0.717	0.000	0.000	0.000	0.000
244	A	247	ASP	-1	-0.842	-0.895	22.238	-12.102	-12.102	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.002	-0.009	24.333	0.178	0.178	0.000	0.000	0.000	0.000
246	A	249	LYS	1	0.899	0.935	22.603	12.694	12.694	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.037	-0.014	21.738	0.005	0.005	0.000	0.000	0.000	0.000
248	A	251	VAL	0	-0.001	-0.010	25.062	0.166	0.166	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.956	-0.970	27.809	-9.118	-9.118	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.051	-0.022	24.711	0.263	0.263	0.000	0.000	0.000	0.000
251	A	254	TYR	0	-0.049	-0.052	23.919	-0.232	-0.232	0.000	0.000	0.000	0.000
252	A	255	ILE	0	-0.050	-0.022	29.746	0.220	0.220	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.039	-0.019	33.422	0.142	0.142	0.000	0.000	0.000	0.000
254	A	257	GLU	-2	-1.669	-1.790	30.408	-19.160	-19.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)