FMO DATABASE

FMODB ID: 2GNKR

Calculation Name: 4V8P-A-Xray547

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: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

Base Structure: X-ray

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2722483.062422
FMO2-HF: Nuclear repulsion	2635390.827483
FMO2-HF: Total energy	-87092.234938
FMO2-MP2: Total energy	-87342.835846

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-277.868	-272.6	15.717	-10.886	-10.099	-0.116

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.857

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	2	ALA	0	-0.001	0.009	3.855	3.547	5.098	-0.010	-0.751	-0.790	-0.001
42	A	41	GLU	-1	-0.839	-0.905	4.850	-40.754	-40.728	-0.001	-0.002	-0.023	0.000
203	A	202	TRP	0	-0.027	-0.014	3.685	-2.165	-1.505	0.002	-0.283	-0.379	-0.001
204	A	203	ALA	0	0.029	0.029	1.773	-27.124	-29.336	9.011	-3.997	-2.802	-0.043
205	A	204	ALA	0	0.027	0.007	3.871	4.967	5.087	0.000	-0.044	-0.075	0.000
225	A	224	LEU	0	-0.007	0.013	2.250	-0.271	0.370	1.026	-0.635	-1.033	-0.002
226	A	225	ASN	-1	-0.935	-0.961	2.020	-118.034	-113.552	5.689	-5.174	-4.997	-0.069
4	A	3	ARG	1	0.792	0.891	6.348	34.445	34.445	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.860	0.927	8.761	22.794	22.794	0.000	0.000	0.000	0.000
6	A	5	CYS	0	-0.021	-0.012	12.559	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.001	-0.014	14.842	0.538	0.538	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.009	0.001	18.511	0.053	0.053	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.860	-0.917	20.463	-10.523	-10.523	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.009	-0.008	23.211	-0.260	-0.260	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.004	0.011	22.731	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.028	0.001	19.242	-0.884	-0.884	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.856	-0.915	18.192	-14.333	-14.333	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.021	0.004	14.000	0.553	0.553	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.057	0.052	16.491	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.046	-0.023	17.195	0.638	0.638	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.027	-0.011	19.337	0.535	0.535	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.057	-0.030	14.991	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.899	0.951	16.089	14.828	14.828	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.016	0.009	8.240	0.385	0.385	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.053	0.040	12.968	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.016	-0.038	10.712	-1.018	-1.018	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.007	-0.002	11.793	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.017	-0.028	14.217	0.673	0.673	0.000	0.000	0.000	0.000
25	A	24	CYS	0	-0.001	0.010	12.484	-0.759	-0.759	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.016	0.007	14.493	0.864	0.864	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.037	0.006	15.800	-0.517	-0.517	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.005	0.012	18.490	0.776	0.776	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.018	-0.011	21.794	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.018	0.002	24.404	0.178	0.178	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.010	0.015	20.491	0.114	0.114	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.028	0.011	21.586	0.048	0.048	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.816	-0.929	20.199	-13.192	-13.192	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.053	-0.013	18.449	-0.708	-0.708	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.002	0.005	16.556	-1.064	-1.064	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.018	-0.026	15.235	-0.901	-0.901	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.016	0.004	14.632	-0.853	-0.853	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.049	-0.015	10.374	-1.271	-1.271	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.020	0.008	10.138	-1.846	-1.846	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.879	-0.965	10.317	-17.064	-17.064	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.079	-0.060	10.912	-1.088	-1.088	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.028	-0.025	7.121	-0.885	-0.885	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.001	0.009	9.488	0.745	0.745	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.069	-0.035	11.016	0.936	0.936	0.000	0.000	0.000	0.000
46	A	45	HIS	0	-0.022	-0.002	8.743	1.489	1.489	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.031	0.008	9.907	0.425	0.425	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.009	0.022	13.138	0.061	0.061	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.041	0.007	13.512	-0.220	-0.220	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.008	0.007	16.119	0.835	0.835	0.000	0.000	0.000	0.000
51	A	50	HIS	1	0.841	0.934	18.449	13.865	13.865	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.020	-0.007	21.541	0.681	0.681	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.057	-0.034	23.678	-0.277	-0.277	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.018	-0.002	23.765	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.009	0.015	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.073	-0.032	30.668	0.218	0.218	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.080	-0.049	27.922	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.891	0.897	24.327	10.747	10.747	0.000	0.000	0.000	0.000
59	A	58	ILE	0	0.011	0.010	23.310	-0.484	-0.484	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.036	0.004	19.990	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.030	0.039	19.469	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.798	0.862	18.764	14.044	14.044	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.039	-0.011	23.151	0.325	0.325	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.024	-0.005	21.541	0.147	0.147	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.029	-0.002	20.543	-0.429	-0.429	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.067	0.018	19.703	0.566	0.566	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.004	-0.001	16.774	-0.491	-0.491	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.821	0.896	15.554	17.892	17.892	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.008	-0.006	17.423	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.064	0.025	20.843	0.675	0.675	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.042	-0.010	20.322	-0.570	-0.570	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.001	0.001	22.599	0.633	0.633	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.005	-0.010	24.699	-0.272	-0.272	0.000	0.000	0.000	0.000
74	A	73	PRO	0	0.058	0.034	26.979	0.291	0.291	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.029	-0.004	29.948	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.006	0.009	30.692	0.082	0.082	0.000	0.000	0.000	0.000
77	A	76	CYS	0	-0.056	-0.007	28.992	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.081	0.031	30.827	0.359	0.359	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.811	-0.895	31.767	-8.453	-8.453	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.043	-0.041	32.575	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.724	-0.822	28.089	-9.900	-9.900	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.042	0.014	27.648	-0.319	-0.319	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.890	0.946	28.427	8.154	8.154	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.019	-0.006	24.980	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.008	0.010	22.828	-0.314	-0.314	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.866	0.928	24.119	9.514	9.514	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.017	-0.014	26.041	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.050	-0.017	21.985	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.017	-0.010	19.447	-0.740	-0.740	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.007	0.014	18.513	0.405	0.405	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.892	-0.965	21.837	-11.322	-11.322	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.078	-0.030	20.167	0.640	0.640	0.000	0.000	0.000	0.000
93	A	92	VAL	0	-0.009	0.026	19.992	0.099	0.099	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.945	0.975	22.432	10.244	10.244	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.003	0.002	24.097	-0.152	-0.152	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.939	0.965	26.343	9.637	9.637	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.818	0.896	28.336	8.471	8.471	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.020	0.006	28.217	0.212	0.212	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.984	-0.999	31.957	-7.910	-7.910	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.743	-0.836	31.119	-8.884	-8.884	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.927	0.953	33.731	7.589	7.589	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.008	0.002	31.370	0.037	0.037	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.026	-0.002	30.597	-0.222	-0.222	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.017	-0.001	27.208	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.082	0.028	25.315	-0.211	-0.211	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.020	-0.003	22.108	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.002	-0.012	21.975	-0.940	-0.940	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.053	-0.020	24.655	0.068	0.068	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.039	0.017	22.607	0.267	0.267	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.015	0.000	18.254	-0.455	-0.455	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.020	-0.016	18.750	0.575	0.575	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.030	0.025	15.186	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.781	-0.873	14.594	-18.257	-18.257	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.036	-0.014	16.263	0.039	0.039	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.030	0.021	19.862	0.738	0.738	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.001	-0.010	20.386	-0.665	-0.665	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.004	0.019	22.579	0.432	0.432	0.000	0.000	0.000	0.000
118	A	117	ILE	0	-0.031	-0.028	24.342	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	118	HIS	0	0.015	-0.011	27.147	0.096	0.096	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.002	0.006	29.675	0.112	0.112	0.000	0.000	0.000	0.000
121	A	120	ASP	-1	-0.917	-0.958	32.814	-8.337	-8.337	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.018	0.002	29.399	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.825	-0.914	33.430	-7.914	-7.914	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.947	0.959	33.955	8.163	8.163	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.900	-0.946	34.641	-8.050	-8.050	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.050	-0.070	31.035	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.862	-0.912	30.148	-9.677	-9.677	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.940	-0.967	29.944	-8.763	-8.763	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.040	-0.023	28.935	-0.160	-0.160	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.028	-0.023	24.789	-0.351	-0.351	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.017	0.013	25.974	-0.388	-0.388	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.946	-0.971	27.281	-9.989	-9.989	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.090	-0.052	25.378	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.027	-0.002	21.322	-0.322	-0.322	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.006	0.032	22.497	-0.592	-0.592	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.072	-0.034	21.559	-0.461	-0.461	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.916	-0.951	24.377	-11.024	-11.024	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.023	-0.020	24.992	-0.473	-0.473	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.033	0.017	25.607	0.493	0.493	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.724	0.849	27.771	8.896	8.896	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.012	-0.019	27.187	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.022	-0.007	28.665	0.136	0.136	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.005	0.007	22.953	-0.094	-0.094	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.032	0.015	26.168	0.103	0.103	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.067	-0.024	27.792	0.198	0.198	0.000	0.000	0.000	0.000
146	A	145	ASN	0	-0.003	0.002	27.962	0.589	0.589	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.065	0.020	28.709	-0.277	-0.277	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.056	-0.016	26.548	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.064	0.021	24.133	-0.451	-0.451	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.023	0.023	21.066	-0.580	-0.580	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.067	-0.045	20.657	-0.377	-0.377	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.015	-0.008	21.644	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	152	CYS	0	-0.014	0.016	19.301	-0.375	-0.375	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.022	0.009	13.410	0.075	0.075	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.030	0.008	14.543	-0.617	-0.617	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.005	0.001	8.339	1.475	1.475	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.039	-0.054	11.940	2.549	2.549	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.862	0.949	8.145	32.978	32.978	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.100	0.036	12.386	0.755	0.755	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.024	0.007	13.348	-0.378	-0.378	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.062	-0.017	13.721	0.123	0.123	0.000	0.000	0.000	0.000
162	A	161	VAL	0	0.019	-0.006	15.842	0.416	0.416	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.035	-0.005	19.593	-0.269	-0.269	0.000	0.000	0.000	0.000
164	A	163	PRO	0	-0.027	-0.011	22.237	0.078	0.078	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.068	-0.040	23.391	0.262	0.262	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.001	0.016	23.971	0.415	0.415	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.037	-0.036	25.813	-0.219	-0.219	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.008	-0.024	26.109	-0.302	-0.302	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.902	-0.939	26.773	-9.781	-9.781	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.795	-0.886	26.635	-11.130	-11.130	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.046	-0.026	21.139	-0.351	-0.351	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.889	-0.947	23.392	-12.559	-12.559	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.948	-0.966	25.586	-10.713	-10.713	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.028	-0.030	22.918	-0.152	-0.152	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.006	-0.007	21.173	-0.422	-0.422	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.051	-0.029	22.123	-0.410	-0.410	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.044	-0.014	24.882	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.027	-0.025	19.308	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	178	GLN	0	-0.036	-0.001	20.246	-0.783	-0.783	0.000	0.000	0.000	0.000
180	A	179	ILE	0	-0.051	-0.009	15.512	-0.955	-0.955	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.046	-0.030	15.583	0.527	0.527	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.011	0.015	16.245	-0.966	-0.966	0.000	0.000	0.000	0.000
183	A	182	CYS	0	-0.058	-0.033	16.176	0.257	0.257	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.066	0.049	18.136	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.012	-0.017	18.331	-0.474	-0.474	0.000	0.000	0.000	0.000
186	A	185	THR	0	-0.044	-0.038	18.412	0.668	0.668	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.010	0.000	13.323	-1.271	-1.271	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.019	-0.019	16.966	0.241	0.241	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.893	0.949	18.940	14.408	14.408	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.014	-0.003	20.434	0.765	0.765	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.026	-0.001	21.172	0.733	0.733	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.787	-0.909	21.066	-12.691	-12.691	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.022	-0.002	22.436	-0.147	-0.147	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.023	0.003	16.422	-0.366	-0.366	0.000	0.000	0.000	0.000
195	A	194	GLY	0	0.014	0.004	17.277	-0.892	-0.892	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.048	-0.034	18.117	-0.098	-0.098	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.000	-0.004	17.399	-0.108	-0.108	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.049	-0.020	10.464	-1.007	-1.007	0.000	0.000	0.000	0.000
199	A	198	VAL	0	-0.023	-0.007	10.907	1.140	1.140	0.000	0.000	0.000	0.000
200	A	199	VAL	0	-0.018	-0.017	7.381	-1.991	-1.991	0.000	0.000	0.000	0.000
201	A	200	ASN	0	0.024	0.009	6.711	-0.666	-0.666	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.797	-0.906	7.143	-28.431	-28.431	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.001	0.000	6.715	-1.000	-1.000	0.000	0.000	0.000	0.000
207	A	206	CYS	0	-0.014	0.004	9.716	1.421	1.421	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.090	0.036	12.887	0.100	0.100	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.008	0.006	15.875	-0.807	-0.807	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.889	-0.945	17.211	-14.912	-14.912	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.036	-0.011	13.823	0.604	0.604	0.000	0.000	0.000	0.000
212	A	211	THR	0	-0.036	-0.034	16.082	-0.656	-0.656	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.028	0.003	14.302	-0.829	-0.829	0.000	0.000	0.000	0.000
214	A	213	THR	0	0.006	0.010	13.932	-1.692	-1.692	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.690	-0.819	14.690	-17.674	-17.674	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.021	0.011	9.164	-0.345	-0.345	0.000	0.000	0.000	0.000
217	A	216	SER	0	0.002	-0.006	9.928	-2.638	-2.638	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.039	-0.015	11.052	-1.104	-1.104	0.000	0.000	0.000	0.000
219	A	218	VAL	0	0.002	0.001	8.110	-0.513	-0.513	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.843	-0.929	5.626	-45.073	-45.073	0.000	0.000	0.000	0.000
221	A	220	ASN	0	-0.051	-0.028	6.990	-3.976	-3.976	0.000	0.000	0.000	0.000
222	A	221	ILE	0	-0.041	-0.004	9.437	0.184	0.184	0.000	0.000	0.000	0.000
223	A	222	PHE	0	-0.018	-0.009	7.616	0.978	0.978	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.862	0.930	7.581	23.111	23.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)