FMO DATABASE

FMODB ID: YRV32

Calculation Name: 2J1N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: dodecane | magnesium ion | chloride ion

Ligand 3-letter code: D12 | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J1N

Chain ID: A

ChEMBL ID:

UniProt ID: P06996

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	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5221661.669406
FMO2-HF: Nuclear repulsion	5088260.758198
FMO2-HF: Total energy	-133400.911208
FMO2-MP2: Total energy	-133796.2735

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:1:ALA)

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

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.
-291.27	-292.936	39.27	-20.953	-16.65	-0.251

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.705 / q_NPA : 0.826

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	3	VAL	0	-0.014	-0.006	3.306	4.921	6.317	0.014	-0.535	-0.874	0.001
12	A	12	ASP	-1	-0.786	-0.883	1.772	-115.214	-118.148	11.775	-5.023	-3.819	-0.072
13	A	13	LEU	0	0.006	0.001	3.109	11.432	12.703	0.012	-0.624	-0.659	-0.001
14	A	14	TYR	0	-0.062	-0.057	1.796	-36.453	-37.689	11.302	-5.957	-4.109	-0.067
15	A	15	GLY	0	0.034	0.004	3.261	14.053	14.081	0.058	0.090	-0.176	-0.001
41	A	41	LYS	1	0.895	0.937	4.736	55.273	55.337	-0.001	-0.001	-0.061	0.000
346	A	346	PHE	-1	-0.788	-0.871	1.714	-122.901	-123.156	16.110	-8.903	-6.952	-0.111
4	A	4	TYR	0	-0.043	-0.019	5.695	6.717	6.717	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.060	-0.039	9.021	0.570	0.570	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.876	0.921	10.972	19.169	19.169	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.857	-0.921	14.623	-17.223	-17.223	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.042	0.035	16.685	0.688	0.688	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.037	-0.014	12.890	0.178	0.178	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.885	0.932	8.949	30.738	30.738	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.010	7.160	1.851	1.851	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.816	0.908	6.299	20.358	20.358	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.006	-0.002	9.097	1.463	1.463	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.802	-0.890	12.525	-19.901	-19.901	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.044	0.022	15.228	0.816	0.816	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.040	-0.021	18.402	0.250	0.250	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.002	0.004	20.811	0.447	0.447	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.049	-0.063	22.727	0.200	0.200	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.042	-0.021	26.888	0.297	0.297	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.013	-0.029	30.477	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.888	-0.930	33.054	-8.383	-8.383	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.010	-0.011	33.838	0.194	0.194	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.782	0.850	33.358	8.753	8.753	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.911	-0.934	33.006	-9.231	-9.231	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.080	-0.050	28.811	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.844	-0.911	28.502	-10.265	-10.265	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.012	0.019	29.047	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.821	-0.900	23.312	-14.161	-14.161	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.000	-0.007	22.529	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.041	-0.033	18.340	-1.030	-1.030	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.036	0.001	14.334	-0.804	-0.804	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.034	-0.001	10.877	-0.948	-0.948	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.876	0.908	10.669	22.927	22.927	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.000	0.006	6.924	-2.637	-2.637	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.036	0.010	6.955	4.583	4.583	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.029	-0.011	6.110	-6.094	-6.094	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.006	0.016	7.696	-3.049	-3.049	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.862	-0.933	10.500	-23.795	-23.795	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.025	-0.012	12.623	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.005	0.007	15.835	1.229	1.229	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.053	-0.020	18.692	0.363	0.363	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.045	-0.045	22.076	0.498	0.498	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.877	-0.940	22.056	-12.752	-12.752	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.025	0.030	22.405	-0.555	-0.555	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.022	0.007	21.932	-0.354	-0.354	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.003	-0.007	15.405	-0.615	-0.615	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.012	18.058	0.464	0.464	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.056	-0.060	13.533	-1.178	-1.178	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.009	0.003	13.020	1.748	1.748	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.048	-0.015	9.739	-1.660	-1.660	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.014	-0.002	10.415	2.270	2.270	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.756	-0.835	10.242	-30.810	-30.810	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.017	-0.005	11.645	2.758	2.758	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.049	0.026	12.616	-2.730	-2.730	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.014	-0.016	14.917	0.976	0.976	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.001	-0.003	16.962	-1.460	-1.460	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.021	-0.019	19.602	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	0.017	20.229	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.013	0.004	23.638	0.410	0.410	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.000	0.002	25.115	-0.220	-0.220	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.920	-0.974	24.984	-12.275	-12.275	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.088	-0.042	26.830	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.936	-0.957	26.697	-10.984	-10.984	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.002	-0.024	21.050	-0.844	-0.844	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.025	0.003	22.761	0.359	0.359	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.019	0.009	18.164	-0.716	-0.716	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.021	-0.008	18.228	0.680	0.680	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.012	0.000	16.187	-1.174	-1.174	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.795	0.893	13.581	22.733	22.733	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	-0.012	13.339	1.114	1.114	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.016	-0.021	14.913	-1.109	-1.109	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.036	0.003	13.825	1.421	1.421	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.024	0.004	15.682	-1.416	-1.416	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.022	0.005	17.716	0.947	0.947	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.057	-0.010	18.739	-0.476	-0.476	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.950	0.953	14.378	20.370	20.370	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.009	-0.004	20.214	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.028	-0.026	22.663	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.846	-0.921	23.589	-11.854	-11.854	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.053	-0.016	25.410	0.537	0.537	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.015	0.006	23.573	0.287	0.287	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.051	-0.027	19.828	-0.384	-0.384	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.028	-0.012	21.805	0.571	0.571	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.819	-0.887	18.796	-16.953	-16.953	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.006	-0.002	20.756	0.831	0.831	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.013	0.004	20.364	-0.769	-0.769	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.679	0.825	19.335	15.564	15.564	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.083	0.029	17.465	-1.724	-1.724	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.036	-0.008	14.917	0.757	0.757	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.016	0.021	20.143	0.146	0.146	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.008	-0.016	23.198	-0.244	-0.244	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.013	0.001	24.497	0.095	0.095	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.049	-0.054	17.533	-0.274	-0.274	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.766	-0.821	21.240	-14.846	-14.846	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.019	-0.001	22.304	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.025	-0.026	24.573	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.013	0.002	19.016	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.031	-0.004	20.644	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.001	-0.028	22.546	0.059	0.059	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.897	-0.902	20.045	-15.542	-15.542	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.007	-0.003	18.587	-0.922	-0.922	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.036	-0.012	19.881	0.182	0.182	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.066	-0.041	18.756	-0.681	-0.681	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.854	-0.894	18.318	-16.592	-16.592	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.028	-0.012	20.502	0.142	0.142	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.006	22.225	-0.412	-0.412	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.028	0.012	23.044	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.811	-0.881	24.060	-11.592	-11.592	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.077	-0.063	27.026	0.532	0.532	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.045	-0.022	23.169	0.142	0.142	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.058	0.023	25.202	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.057	-0.042	21.998	-0.210	-0.210	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.770	-0.872	24.227	-12.622	-12.622	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.059	-0.016	26.534	0.462	0.462	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.039	0.013	28.891	0.109	0.109	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.030	-0.007	27.001	-0.260	-0.260	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.032	-0.029	26.559	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.105	0.067	21.103	-0.670	-0.670	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.868	0.965	17.045	16.977	16.977	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.038	0.021	21.171	0.629	0.629	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.013	-0.010	22.704	-0.311	-0.311	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.065	0.040	24.412	0.437	0.437	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.016	0.012	22.365	0.547	0.547	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.009	-0.003	23.679	-0.467	-0.467	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.003	0.000	21.631	0.686	0.686	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.010	-0.001	23.409	-0.333	-0.333	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.840	0.877	19.891	15.161	15.161	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.009	-0.006	23.900	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.041	0.011	20.608	-0.217	-0.217	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.817	-0.904	23.780	-13.077	-13.077	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.030	-0.016	26.217	0.543	0.543	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.055	-0.033	27.965	0.378	0.378	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.058	0.046	27.177	0.099	0.099	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.087	-0.039	27.961	0.329	0.329	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.090	-0.055	29.679	0.368	0.368	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.863	-0.927	26.481	-11.799	-11.799	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.006	0.005	24.526	0.279	0.279	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.098	-0.037	25.601	0.028	0.028	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.046	0.022	21.447	0.173	0.173	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.036	-0.020	25.251	0.291	0.291	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.012	0.008	24.109	-0.406	-0.406	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.022	-0.005	26.144	0.474	0.474	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.001	-0.009	22.863	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.015	0.000	27.513	0.454	0.454	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.016	-0.008	26.834	-0.302	-0.302	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.021	0.020	29.002	0.455	0.455	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.872	0.946	30.509	8.625	8.625	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.040	-0.023	28.077	-0.294	-0.294	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.008	-0.027	31.809	0.176	0.176	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.026	0.012	34.474	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.034	0.031	34.730	-0.103	-0.103	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.022	-0.012	34.337	0.318	0.318	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.007	-0.010	36.802	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.896	-0.955	36.321	-8.616	-8.616	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.022	-0.010	40.455	0.136	0.136	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.007	0.002	39.376	0.204	0.204	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.012	-0.011	43.089	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.015	0.008	43.707	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.046	0.018	40.296	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.016	0.008	37.335	-0.250	-0.250	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.002	-0.001	32.091	0.081	0.081	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.011	-0.015	30.180	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.026	0.025	27.385	0.410	0.410	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.016	0.022	29.984	-0.275	-0.275	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.781	0.882	26.859	11.126	11.126	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.740	-0.867	31.963	-9.777	-9.777	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.055	0.018	33.738	-0.210	-0.210	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.024	0.026	33.361	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.887	0.939	27.786	10.616	10.616	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.054	-0.013	30.264	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.004	0.000	30.364	-0.259	-0.259	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.017	-0.003	33.351	0.083	0.083	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.873	-0.931	33.601	-9.453	-9.453	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.016	-0.009	32.567	0.299	0.299	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.042	-0.012	31.505	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.053	0.007	30.063	0.205	0.205	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.027	-0.010	28.576	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.059	-0.044	24.590	0.221	0.221	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.008	-0.003	27.813	0.059	0.059	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.023	-0.013	24.091	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.020	-0.013	26.798	0.152	0.152	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.832	-0.914	23.785	-13.326	-13.326	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.060	-0.043	26.047	0.065	0.065	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.900	-0.949	26.972	-10.035	-10.035	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.025	0.022	25.378	-0.497	-0.497	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.064	-0.033	26.265	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.071	0.048	25.992	-0.236	-0.236	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.063	-0.037	26.970	0.333	0.333	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.059	0.024	27.583	-0.253	-0.253	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.035	-0.013	28.572	0.339	0.339	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.003	0.001	27.736	-0.275	-0.275	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.043	-0.014	29.874	0.346	0.346	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.015	-0.027	30.245	-0.292	-0.292	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.025	-0.018	32.339	0.300	0.300	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.024	0.003	32.534	-0.215	-0.215	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.822	0.912	34.827	7.919	7.919	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.810	0.922	36.260	8.006	8.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.070	-0.063	36.481	0.227	0.227	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.881	-0.952	39.335	-7.397	-7.397	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.023	-0.008	39.381	0.119	0.119	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.015	-0.017	34.434	0.161	0.161	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.021	-0.004	39.823	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.025	0.021	43.001	0.226	0.226	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.046	0.017	44.782	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.010	0.003	43.875	0.051	0.051	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.032	-0.004	38.568	-0.109	-0.109	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.011	0.009	41.302	0.208	0.208	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.057	0.026	41.104	-0.220	-0.220	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.096	-0.047	41.329	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.050	0.014	42.836	0.131	0.131	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.896	-0.937	42.069	-7.609	-7.609	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.914	0.942	37.076	8.227	8.227	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.059	0.035	35.290	0.131	0.131	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.862	-0.913	35.496	-8.464	-8.464	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.023	0.006	31.348	-0.098	-0.098	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.045	-0.019	33.708	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.030	0.001	28.438	0.118	0.118	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.005	0.000	31.501	0.021	0.021	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.015	-0.002	28.542	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.050	-0.027	29.188	0.149	0.149	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.909	0.957	21.586	14.029	14.029	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.053	-0.021	26.902	0.318	0.318	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.882	-0.949	20.711	-15.471	-15.471	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.066	0.025	23.780	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.036	-0.021	25.135	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.033	-0.013	23.226	-0.119	-0.119	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.016	-0.002	24.403	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.035	-0.023	21.069	-0.402	-0.402	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.054	-0.025	24.476	0.343	0.343	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.045	0.024	25.035	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.023	-0.016	27.060	0.237	0.237	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.001	0.016	27.151	0.217	0.217	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.044	-0.030	29.922	0.240	0.240	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.036	0.013	30.524	-0.149	-0.149	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.035	0.008	33.169	0.168	0.168	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.015	-0.030	33.225	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.009	-0.003	36.438	0.395	0.395	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.001	0.003	37.898	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.055	0.032	33.431	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.019	0.032	32.836	-0.235	-0.235	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.802	0.884	27.797	11.241	11.241	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.020	0.003	34.333	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.051	0.039	34.494	0.196	0.196	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.039	-0.028	35.261	-0.144	-0.144	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.021	0.019	37.201	0.121	0.121	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.012	0.001	38.109	0.232	0.232	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.046	-0.022	33.999	-0.147	-0.147	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.054	0.034	38.040	0.253	0.253	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.031	-0.036	39.768	-0.158	-0.158	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.907	0.947	40.388	7.275	7.275	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.013	0.021	36.440	0.093	0.093	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.063	-0.031	37.299	0.067	0.067	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.053	0.044	31.586	0.339	0.339	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.030	-0.024	32.918	0.055	0.055	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.748	-0.823	26.782	-11.967	-11.967	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.008	-0.007	29.403	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.016	0.011	24.197	0.078	0.078	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.014	-0.008	27.459	0.077	0.077	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.010	-0.002	21.055	-0.516	-0.516	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.027	-0.005	24.929	0.264	0.264	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.003	0.002	19.236	-0.885	-0.885	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.017	-0.019	22.746	0.499	0.499	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.843	-0.920	22.014	-12.929	-12.929	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.063	-0.035	21.797	-0.599	-0.599	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.064	0.032	19.482	-0.080	-0.080	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.043	-0.015	19.609	-0.577	-0.577	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.884	0.935	18.633	16.172	16.172	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.016	-0.004	21.940	-0.163	-0.163	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.038	0.007	23.115	-0.326	-0.326	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.030	-0.010	25.234	0.267	0.267	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.025	0.007	26.963	-0.190	-0.190	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.053	-0.036	29.087	0.368	0.368	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.015	0.024	26.786	-0.159	-0.159	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.009	0.005	31.353	0.427	0.427	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.016	-0.025	33.604	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.842	0.920	35.426	8.279	8.279	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.068	0.032	39.210	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.771	0.860	40.979	7.618	7.618	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.021	-0.014	44.150	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.009	0.012	41.847	-0.073	-0.073	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.006	0.018	45.137	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.824	0.879	44.429	7.097	7.097	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.017	0.022	49.731	0.058	0.058	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.073	-0.065	45.345	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.956	-0.968	46.994	-6.466	-6.466	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.819	-0.896	45.236	-7.182	-7.182	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.833	-0.902	42.550	-7.186	-7.186	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.817	-0.904	39.140	-8.079	-8.079	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.023	-0.015	35.160	0.034	0.034	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.018	0.006	30.154	-0.115	-0.115	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.865	0.927	34.679	8.129	8.129	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.010	-0.031	27.194	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.005	0.009	32.425	-0.110	-0.110	0.000	0.000	0.000	0.000
299	A	299	ASP	0	-0.064	-0.072	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.019	-0.013	28.329	0.084	0.084	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.065	0.036	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.059	-0.032	23.242	0.200	0.200	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.032	0.030	16.448	-0.373	-0.373	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.083	-0.041	19.268	0.424	0.424	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.011	-0.008	13.757	-0.481	-0.481	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.002	0.002	14.981	0.830	0.830	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.014	-0.019	11.038	-1.252	-1.252	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.982	0.979	8.684	27.895	27.895	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.053	-0.020	4.817	0.738	0.738	0.000	0.000	0.000	0.000
310	A	310	MET	0	0.006	0.030	8.519	-0.471	-0.471	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.022	-0.013	12.079	1.090	1.090	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.036	-0.024	15.028	0.219	0.219	0.000	0.000	0.000	0.000
313	A	313	TYR	0	0.007	-0.013	16.572	0.424	0.424	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.007	0.014	20.478	0.310	0.310	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.728	-0.842	22.916	-13.328	-13.328	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.022	-0.008	24.961	0.371	0.371	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.920	0.988	27.620	11.431	11.431	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.032	-0.020	29.940	0.295	0.295	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.039	-0.054	33.591	0.020	0.020	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.059	-0.037	34.934	0.238	0.238	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.039	-0.006	36.138	0.208	0.208	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.894	-0.945	39.291	-7.440	-7.440	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.881	-0.923	42.409	-7.377	-7.377	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.028	-0.013	43.358	0.134	0.134	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.005	-0.008	44.336	-0.145	-0.145	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.015	0.008	40.085	-0.110	-0.110	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.027	-0.004	39.336	-0.134	-0.134	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.879	0.931	39.852	6.887	6.887	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.855	-0.902	41.383	-7.197	-7.197	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.061	-0.033	38.413	-0.087	-0.087	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.020	0.017	37.169	-0.276	-0.276	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.081	-0.039	35.101	-0.323	-0.323	0.000	0.000	0.000	0.000
333	A	333	ASN	0	0.022	0.012	32.868	0.259	0.259	0.000	0.000	0.000	0.000
334	A	334	THR	0	0.019	0.009	35.019	-0.178	-0.178	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.839	-0.904	35.195	-8.539	-8.539	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.020	0.007	33.614	-0.327	-0.327	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.020	0.013	27.938	0.026	0.026	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.040	-0.008	27.991	-0.138	-0.138	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.020	0.015	23.325	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.043	-0.030	23.367	0.066	0.066	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.080	0.053	19.235	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.063	-0.022	16.949	0.141	0.141	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.000	0.005	11.297	-0.464	-0.464	0.000	0.000	0.000	0.000
344	A	344	TYR	0	0.023	0.007	6.117	0.277	0.277	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.046	-0.040	7.021	1.033	1.033	0.000	0.000	0.000	0.000

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