FMO DATABASE

FMODB ID: NL9YQ

Calculation Name: 1VIZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VIZ

Chain ID: A

ChEMBL ID:

UniProt ID: O34790

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2822557.900339
FMO2-HF: Nuclear repulsion	2733150.492938
FMO2-HF: Total energy	-89407.407401
FMO2-MP2: Total energy	-89664.326462

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.
-380.615	-376.196	3.717	-3.693	-4.441	-0.032

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 : 0.832 / q_NPA : 0.905

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	TYR	0	0.010	-0.003	3.869	-0.171	1.512	-0.005	-0.773	-0.905	-0.004
4	A	3	ASP	-1	-0.873	-0.926	2.179	-54.775	-53.456	2.773	-2.096	-1.995	-0.017
5	A	4	VAL	0	0.043	0.004	4.078	-3.164	-3.106	0.001	-0.013	-0.045	0.000
7	A	6	GLU	-1	-1.003	-1.002	2.403	-63.581	-62.271	0.949	-0.809	-1.450	-0.011
8	A	7	TRP	0	-0.086	-0.033	5.249	5.773	5.822	-0.001	-0.002	-0.046	0.000
6	A	5	THR	0	-0.010	0.000	5.201	3.667	3.667	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.941	0.960	7.877	27.603	27.603	0.000	0.000	0.000	0.000
10	A	9	HIS	0	-0.022	-0.009	11.522	1.436	1.436	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.038	0.035	11.758	-1.664	-1.664	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.003	0.007	14.288	1.686	1.686	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.773	0.889	17.217	15.126	15.126	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.016	-0.019	19.535	0.869	0.869	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.766	-0.876	22.133	-11.464	-11.464	0.000	0.000	0.000	0.000
16	A	15	PRO	0	-0.005	-0.004	23.798	0.213	0.213	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.068	-0.028	26.052	0.483	0.483	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.722	0.859	27.629	11.836	11.836	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.918	-0.962	28.406	-10.782	-10.782	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.001	-0.005	24.370	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.000	0.009	27.529	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.807	-0.898	26.318	-12.241	-12.241	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.926	-0.952	25.199	-11.466	-11.466	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.013	0.002	25.003	-0.384	-0.384	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.001	-0.006	21.048	-0.551	-0.551	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.905	-0.948	20.838	-14.359	-14.359	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.004	-0.004	20.079	-0.877	-0.877	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.019	-0.016	19.389	-0.583	-0.583	0.000	0.000	0.000	0.000
29	A	28	CYS	0	-0.092	-0.024	16.421	-1.278	-1.278	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.946	-0.977	15.293	-18.258	-18.258	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.076	-0.049	16.426	-0.679	-0.679	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.035	0.024	12.743	0.259	0.259	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.063	-0.038	11.994	-1.953	-1.953	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.762	-0.866	8.216	-35.834	-35.834	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.009	-0.010	9.265	-2.396	-2.396	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.007	0.001	11.733	1.765	1.765	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.004	0.003	14.465	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.015	-0.005	16.682	1.075	1.075	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.077	0.019	19.770	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.022	0.010	21.984	0.442	0.442	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.010	-0.020	25.247	0.144	0.144	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.839	-0.911	27.187	-9.851	-9.851	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.014	0.000	28.454	0.356	0.356	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.008	-0.002	22.840	0.137	0.137	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.005	-0.013	26.221	0.326	0.326	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.877	-0.941	26.737	-11.071	-11.071	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.779	-0.862	27.061	-10.176	-10.176	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.019	-0.022	27.454	-0.417	-0.417	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.032	0.021	22.012	-0.405	-0.405	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.011	0.017	23.146	-0.570	-0.570	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.769	0.857	24.093	9.979	9.979	0.000	0.000	0.000	0.000
52	A	51	MET	0	0.002	0.028	21.945	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	52	MET	0	0.032	0.024	18.526	-0.524	-0.524	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.102	-0.062	19.908	-0.407	-0.407	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.837	0.906	22.403	11.872	11.872	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.076	0.031	16.137	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.928	0.950	15.144	18.272	18.272	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.780	0.899	17.692	13.613	13.613	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.023	-0.008	16.200	0.228	0.228	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.036	-0.031	11.191	-0.213	-0.213	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.007	0.022	10.647	-2.629	-2.629	0.000	0.000	0.000	0.000
62	A	61	PRO	0	-0.028	-0.013	7.818	1.653	1.653	0.000	0.000	0.000	0.000
63	A	62	CYS	0	-0.038	0.000	10.562	1.766	1.766	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.029	0.003	11.517	-0.265	-0.265	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.028	0.000	14.176	1.159	1.159	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.795	-0.897	17.093	-15.993	-15.993	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.041	-0.031	19.184	0.842	0.842	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.012	-0.013	21.673	0.109	0.109	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.019	0.000	25.091	0.537	0.537	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.019	0.008	25.393	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.936	-0.987	26.678	-10.406	-10.406	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.029	-0.009	25.713	0.166	0.166	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.025	0.003	21.135	-0.496	-0.496	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.002	0.013	21.377	0.450	0.450	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.002	0.005	20.015	-0.633	-0.633	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.020	-0.001	17.585	0.318	0.318	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.006	-0.015	14.946	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.842	-0.914	9.813	-25.169	-25.169	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.029	-0.012	7.792	-1.453	-1.453	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.052	-0.042	11.942	1.253	1.253	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.012	0.014	11.075	-0.514	-0.514	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.023	0.000	15.995	1.065	1.065	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.014	0.012	19.363	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.059	-0.022	21.174	0.481	0.481	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.035	-0.033	23.122	-0.237	-0.237	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.017	-0.010	22.492	0.590	0.590	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.014	-0.017	26.428	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.009	-0.014	29.172	0.422	0.422	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.860	0.926	30.905	8.894	8.894	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.033	-0.023	32.894	0.142	0.142	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.055	0.014	31.210	-0.304	-0.304	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.854	-0.935	29.859	-9.835	-9.835	0.000	0.000	0.000	0.000
93	A	92	TRP	0	-0.010	0.000	26.295	-0.480	-0.480	0.000	0.000	0.000	0.000
94	A	93	ILE	0	-0.040	0.015	26.357	-0.429	-0.429	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.023	0.002	25.187	-0.466	-0.466	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.025	-0.007	26.532	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	96	MET	0	0.000	0.020	24.103	0.234	0.234	0.000	0.000	0.000	0.000
98	A	97	HIS	0	0.071	0.020	20.548	0.587	0.587	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.060	-0.031	23.896	0.082	0.082	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.886	0.944	27.098	10.096	10.096	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.039	0.020	22.738	0.110	0.110	0.000	0.000	0.000	0.000
102	A	101	MET	0	-0.030	-0.014	19.772	0.037	0.037	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.772	0.886	25.011	9.504	9.504	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.880	-0.942	28.244	-9.438	-9.438	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.034	-0.010	24.328	0.285	0.285	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.079	0.048	23.711	-0.546	-0.546	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.947	-0.972	22.832	-11.469	-11.469	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.014	-0.008	20.455	-0.381	-0.381	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.007	-0.019	19.144	-0.874	-0.874	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.057	-0.028	18.317	-0.515	-0.515	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.131	-0.063	17.385	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.835	-0.912	15.157	-17.819	-17.819	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.935	-0.960	9.078	-24.892	-24.892	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.032	-0.023	12.560	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.003	-0.001	10.907	-0.378	-0.378	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.029	-0.014	14.058	0.998	0.998	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.831	-0.938	16.167	-18.283	-18.283	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.045	0.023	17.472	1.094	1.094	0.000	0.000	0.000	0.000
119	A	118	TYR	0	-0.057	-0.043	19.457	-0.412	-0.412	0.000	0.000	0.000	0.000
120	A	119	CYS	0	-0.050	-0.015	22.001	0.751	0.751	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.008	-0.005	24.733	-0.229	-0.229	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.027	0.012	27.091	0.417	0.417	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.018	-0.011	28.943	0.493	0.493	0.000	0.000	0.000	0.000
124	A	123	PRO	0	0.023	0.021	31.124	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.913	-0.948	34.243	-8.399	-8.399	0.000	0.000	0.000	0.000
126	A	125	CYS	0	-0.095	-0.048	30.152	-0.289	-0.289	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.875	0.914	31.689	9.357	9.357	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.058	0.030	27.572	0.124	0.124	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.054	0.035	29.674	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.020	-0.008	31.558	0.169	0.169	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.047	-0.032	31.192	0.161	0.161	0.000	0.000	0.000	0.000
132	A	131	THR	0	0.005	-0.006	27.719	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.891	-0.927	31.105	-8.680	-8.680	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.002	0.015	30.407	0.129	0.129	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-1.012	-1.009	32.252	-8.439	-8.439	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.032	0.006	31.551	-0.242	-0.242	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.966	-0.972	32.503	-8.618	-8.618	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.026	0.000	29.556	0.122	0.122	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.078	-0.042	33.370	0.107	0.107	0.000	0.000	0.000	0.000
140	A	139	MET	0	-0.017	-0.009	29.435	-0.368	-0.368	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.892	-0.951	30.043	-9.796	-9.796	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.822	-0.899	30.749	-9.380	-9.380	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.023	0.012	25.849	-0.275	-0.275	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.002	0.002	26.116	-0.402	-0.402	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.037	-0.014	26.479	-0.286	-0.286	0.000	0.000	0.000	0.000
146	A	145	TYR	0	0.015	-0.010	25.784	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.042	0.034	22.370	-0.401	-0.401	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.967	0.968	22.293	11.044	11.044	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.058	-0.018	24.400	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.045	0.003	18.743	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.727	-0.840	18.159	-17.404	-17.404	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.098	-0.039	20.470	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.071	-0.044	21.746	0.227	0.227	0.000	0.000	0.000	0.000
154	A	153	GLN	0	-0.081	-0.033	16.910	-0.911	-0.911	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.002	0.021	16.240	-0.737	-0.737	0.000	0.000	0.000	0.000
156	A	155	PRO	0	0.041	0.024	11.485	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.020	0.010	12.107	-1.397	-1.397	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.001	0.001	14.627	1.413	1.413	0.000	0.000	0.000	0.000
159	A	158	TYR	0	0.031	0.008	17.357	-0.537	-0.537	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.031	-0.008	18.962	0.865	0.865	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.812	-0.910	21.917	-13.802	-13.802	0.000	0.000	0.000	0.000
162	A	161	TYR	0	0.048	0.018	24.042	0.525	0.525	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.004	-0.004	25.441	0.700	0.700	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.027	-0.009	26.572	-0.225	-0.225	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.049	-0.027	29.197	0.147	0.147	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.025	-0.007	26.626	-0.326	-0.326	0.000	0.000	0.000	0.000
167	A	166	GLY	0	0.061	0.023	26.830	0.417	0.417	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.895	-0.943	28.054	-10.490	-10.490	0.000	0.000	0.000	0.000
169	A	168	ILE	0	0.037	0.023	24.219	-0.310	-0.310	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.813	-0.893	25.954	-11.486	-11.486	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.027	-0.001	27.349	-0.163	-0.163	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.006	0.022	21.241	-0.279	-0.279	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.840	0.917	22.536	10.948	10.948	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.840	0.898	23.885	10.226	10.226	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.032	-0.027	21.015	0.142	0.142	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.871	0.921	15.061	19.357	19.357	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.086	-0.042	20.354	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.134	-0.063	22.374	0.458	0.458	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.027	0.004	17.708	0.263	0.263	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.992	-0.994	16.386	-15.397	-15.397	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.066	-0.060	13.409	-1.666	-1.666	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.059	-0.033	13.462	-0.765	-0.765	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.011	-0.001	10.364	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.050	-0.025	13.163	0.948	0.948	0.000	0.000	0.000	0.000
185	A	184	PHE	0	0.028	0.010	10.922	-0.581	-0.581	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.009	-0.011	16.059	1.438	1.438	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.056	0.030	19.152	-0.556	-0.556	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.064	0.016	21.411	0.570	0.570	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.046	-0.005	24.898	-0.118	-0.118	0.000	0.000	0.000	0.000
190	A	189	ILE	0	-0.010	0.001	21.522	0.340	0.340	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.839	0.886	24.543	11.020	11.020	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.862	-0.887	25.190	-11.537	-11.537	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.052	0.017	22.569	-0.401	-0.401	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.886	-0.946	22.841	-12.946	-12.946	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.021	-0.041	24.847	-0.261	-0.261	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.018	0.000	19.846	-0.255	-0.255	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.940	0.969	20.260	14.291	14.291	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.022	-0.013	21.243	-0.178	-0.178	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.027	-0.052	21.448	0.051	0.051	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.011	0.012	16.872	-0.338	-0.338	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.975	-0.959	17.789	-13.760	-13.760	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.078	-0.060	19.763	-0.301	-0.301	0.000	0.000	0.000	0.000
203	A	202	ALA	0	-0.013	-0.009	17.274	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.817	-0.872	12.111	-21.547	-21.547	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.018	-0.011	10.761	-1.534	-1.534	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.043	-0.012	13.575	1.707	1.707	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.021	0.002	15.766	-0.958	-0.958	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.050	-0.020	17.968	1.264	1.264	0.000	0.000	0.000	0.000
209	A	208	GLY	0	0.062	0.034	20.363	-0.253	-0.253	0.000	0.000	0.000	0.000
210	A	209	ASN	0	0.006	-0.033	22.752	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.033	0.039	24.669	0.342	0.342	0.000	0.000	0.000	0.000
212	A	211	VAL	0	0.023	0.016	22.299	0.346	0.346	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.012	-0.016	25.017	0.049	0.049	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.942	-0.938	28.924	-10.472	-10.472	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.880	-0.966	29.158	-10.319	-10.319	0.000	0.000	0.000	0.000
216	A	215	PHE	0	0.046	0.041	23.594	-0.326	-0.326	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.832	-0.925	25.479	-11.975	-11.975	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.723	0.871	26.119	10.596	10.596	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.066	0.029	23.916	-0.378	-0.378	0.000	0.000	0.000	0.000
220	A	219	LEU	0	0.038	0.030	20.142	-0.791	-0.791	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.832	0.900	20.366	11.391	11.391	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.033	-0.026	19.893	-0.570	-0.570	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.041	0.032	14.352	-0.360	-0.360	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.065	0.031	16.065	-0.676	-0.676	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.088	-0.036	17.785	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	225	VAL	0	-0.047	-0.021	14.329	0.427	0.427	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.779	0.863	9.025	30.767	30.767	0.000	0.000	0.000	0.000
228	A	227	GLY	0	-0.068	-0.017	13.474	-0.863	-0.863	0.000	0.000	0.000	0.000
229	A	228	GLU	-2	-1.933	-1.963	16.193	-33.488	-33.488	0.000	0.000	0.000	0.000

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