FMO DATABASE

FMODB ID: VNRZ1

Calculation Name: 2ZIG-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZIG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL84

Base Structure: X-ray

Registration Date: 2025-10-04

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3496749.339674
FMO2-HF: Nuclear repulsion	3395913.395967
FMO2-HF: Total energy	-100835.943707
FMO2-MP2: Total energy	-101137.883206

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:21:VAL)

Summations of interaction energy for fragment #1(A:21:VAL)

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.
22.268	27.233	2.631	-2.755	-4.841	-0.025

Interaction energy analysis for fragmet #1(A:21:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.909

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	23	ARG	1	0.895	0.937	2.355	39.618	41.553	1.030	-0.720	-2.244	0.000
4	A	24	LEU	0	-0.050	-0.014	4.566	2.726	2.768	-0.001	-0.013	-0.028	0.000
223	A	259	ARG	1	0.900	0.939	4.523	36.514	36.609	-0.001	-0.012	-0.082	0.000
251	A	287	GLU	-1	-0.903	-0.958	2.520	-55.375	-52.473	1.604	-2.009	-2.498	-0.025
252	A	288	VAL	0	-0.026	-0.031	5.148	0.627	0.618	-0.001	-0.001	0.011	0.000
5	A	25	HIS	0	0.024	0.002	7.210	-3.578	-3.578	0.000	0.000	0.000	0.000
6	A	26	VAL	0	0.016	-0.003	10.217	1.006	1.006	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.033	0.012	13.795	0.215	0.215	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.846	-0.929	16.540	-13.676	-13.676	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.019	0.013	16.466	-0.568	-0.568	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.741	0.877	17.003	12.935	12.935	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.821	-0.937	18.245	-13.477	-13.477	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.021	0.026	12.229	-0.354	-0.354	0.000	0.000	0.000	0.000
13	A	33	LEU	0	-0.029	-0.002	13.096	-0.890	-0.890	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.040	-0.027	15.043	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	35	SER	0	-0.047	-0.018	13.252	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	36	PHE	0	-0.001	0.001	9.697	-1.221	-1.221	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.045	0.018	11.974	1.343	1.343	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.902	-0.953	15.054	-14.528	-14.528	0.000	0.000	0.000	0.000
19	A	39	ALA	0	-0.068	-0.030	16.284	-0.533	-0.533	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.039	-0.023	11.482	-0.865	-0.865	0.000	0.000	0.000	0.000
21	A	41	VAL	0	-0.015	-0.005	11.425	-2.471	-2.471	0.000	0.000	0.000	0.000
22	A	42	HIS	0	0.013	0.009	11.563	0.812	0.812	0.000	0.000	0.000	0.000
23	A	43	LEU	0	-0.065	-0.024	14.336	1.533	1.533	0.000	0.000	0.000	0.000
24	A	44	VAL	0	0.019	0.015	14.666	-1.436	-1.436	0.000	0.000	0.000	0.000
25	A	45	VAL	0	-0.001	-0.002	16.254	1.050	1.050	0.000	0.000	0.000	0.000
26	A	46	THR	0	-0.037	-0.044	16.957	-0.456	-0.456	0.000	0.000	0.000	0.000
27	A	47	SER	0	0.041	0.011	19.233	0.711	0.711	0.000	0.000	0.000	0.000
28	A	48	PRO	0	-0.022	0.004	21.210	-0.268	-0.268	0.000	0.000	0.000	0.000
29	A	49	PRO	0	0.012	0.008	21.965	0.254	0.254	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.012	-0.014	23.822	0.534	0.534	0.000	0.000	0.000	0.000
31	A	51	TRP	0	0.049	0.030	27.091	0.138	0.138	0.000	0.000	0.000	0.000
32	A	52	THR	0	0.011	-0.010	30.039	0.240	0.240	0.000	0.000	0.000	0.000
33	A	53	LEU	0	-0.021	0.010	32.809	0.165	0.165	0.000	0.000	0.000	0.000
34	A	54	LYS	0	0.053	0.032	35.870	0.294	0.294	0.000	0.000	0.000	0.000
35	A	55	ARG	1	0.715	0.858	39.012	7.197	7.197	0.000	0.000	0.000	0.000
36	A	56	TYR	0	-0.008	-0.007	39.966	0.062	0.062	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.783	-0.922	39.603	-7.208	-7.208	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.935	-0.959	42.079	-6.939	-6.939	0.000	0.000	0.000	0.000
39	A	59	THR	0	0.003	0.012	44.090	0.190	0.190	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.025	0.021	44.597	0.136	0.136	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.046	0.024	43.455	0.077	0.077	0.000	0.000	0.000	0.000
42	A	62	GLN	0	-0.073	-0.037	43.831	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.006	-0.011	45.407	0.024	0.024	0.000	0.000	0.000	0.000
44	A	64	GLY	0	0.099	0.048	42.265	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	65	HIS	1	0.816	0.928	40.193	7.033	7.033	0.000	0.000	0.000	0.000
46	A	66	ILE	0	0.047	-0.009	38.680	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	67	GLU	0	0.020	0.023	37.960	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	68	ASP	0	-0.004	-0.011	35.764	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	69	TYR	0	-0.057	-0.054	33.363	-0.288	-0.288	0.000	0.000	0.000	0.000
50	A	70	GLU	0	-0.026	-0.025	33.168	-0.203	-0.203	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.067	0.046	32.952	-0.201	-0.201	0.000	0.000	0.000	0.000
52	A	72	PHE	0	0.040	0.018	26.570	-0.265	-0.265	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.024	-0.020	28.451	-0.415	-0.415	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.860	-0.923	28.935	-9.538	-9.538	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.984	-0.991	25.853	-11.184	-11.184	0.000	0.000	0.000	0.000
56	A	76	LEU	0	-0.016	-0.003	24.054	-0.561	-0.561	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.796	-0.890	24.204	-11.030	-11.030	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.861	0.937	23.816	11.779	11.779	0.000	0.000	0.000	0.000
59	A	79	VAL	0	0.021	0.021	18.707	-0.422	-0.422	0.000	0.000	0.000	0.000
60	A	80	TRP	0	0.047	-0.004	20.297	-0.774	-0.774	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.922	0.949	22.149	11.005	11.005	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.744	-0.858	18.084	-14.307	-14.307	0.000	0.000	0.000	0.000
63	A	83	VAL	0	0.011	0.008	16.987	-0.626	-0.626	0.000	0.000	0.000	0.000
64	A	84	PHE	0	0.002	-0.003	18.620	-0.402	-0.402	0.000	0.000	0.000	0.000
65	A	85	ARG	1	0.816	0.910	16.876	16.037	16.037	0.000	0.000	0.000	0.000
66	A	86	LEU	0	0.025	-0.003	13.594	-0.201	-0.201	0.000	0.000	0.000	0.000
67	A	87	LEU	0	-0.020	0.004	15.980	-0.924	-0.924	0.000	0.000	0.000	0.000
68	A	88	VAL	0	-0.016	-0.001	16.025	0.707	0.707	0.000	0.000	0.000	0.000
69	A	89	PRO	0	0.056	0.019	18.775	0.297	0.297	0.000	0.000	0.000	0.000
70	A	90	GLY	0	-0.050	-0.028	21.384	-0.373	-0.373	0.000	0.000	0.000	0.000
71	A	91	GLY	0	-0.023	-0.005	19.017	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.821	0.902	19.167	14.543	14.543	0.000	0.000	0.000	0.000
73	A	93	LEU	0	0.036	0.030	19.242	-1.071	-1.071	0.000	0.000	0.000	0.000
74	A	94	VAL	0	-0.020	-0.017	20.257	0.830	0.830	0.000	0.000	0.000	0.000
75	A	95	ILE	0	-0.007	-0.006	20.939	-0.560	-0.560	0.000	0.000	0.000	0.000
76	A	96	VAL	0	-0.002	0.018	22.677	0.559	0.559	0.000	0.000	0.000	0.000
77	A	97	VAL	0	0.001	0.001	25.052	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	98	GLY	0	0.098	0.063	27.945	0.306	0.306	0.000	0.000	0.000	0.000
79	A	99	ASP	-1	-0.815	-0.890	30.846	-9.302	-9.302	0.000	0.000	0.000	0.000
80	A	100	VAL	0	0.003	-0.003	32.307	0.132	0.132	0.000	0.000	0.000	0.000
81	A	101	ALA	0	0.049	0.032	34.956	0.245	0.245	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.077	-0.052	38.357	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	103	ALA	0	0.081	0.046	41.064	0.156	0.156	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.968	0.985	41.243	7.587	7.587	0.000	0.000	0.000	0.000
85	A	105	ARG	1	0.882	0.945	37.660	7.854	7.854	0.000	0.000	0.000	0.000
86	A	106	ARG	1	1.003	0.994	45.302	6.329	6.329	0.000	0.000	0.000	0.000
87	A	107	PHE	0	0.011	0.010	47.383	0.136	0.136	0.000	0.000	0.000	0.000
88	A	108	GLY	0	0.030	0.024	48.419	0.070	0.070	0.000	0.000	0.000	0.000
89	A	109	ARG	1	0.934	0.965	46.729	6.355	6.355	0.000	0.000	0.000	0.000
90	A	110	HIS	0	0.063	0.016	42.826	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.003	0.013	40.727	0.093	0.093	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.011	-0.002	37.471	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.014	0.000	35.394	0.156	0.156	0.000	0.000	0.000	0.000
94	A	114	PRO	0	0.012	0.027	35.456	-0.223	-0.223	0.000	0.000	0.000	0.000
95	A	115	LEU	0	0.058	0.012	29.193	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	116	HIS	1	0.866	0.908	30.375	9.089	9.089	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.008	0.006	31.445	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.817	-0.889	33.040	-8.817	-8.817	0.000	0.000	0.000	0.000
99	A	119	ILE	0	0.030	0.016	26.598	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.017	-0.016	29.512	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.075	-0.037	31.221	0.020	0.020	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.787	0.877	30.469	9.726	9.726	0.000	0.000	0.000	0.000
103	A	123	CYS	0	0.003	-0.002	26.709	-0.284	-0.284	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.987	0.995	28.557	8.781	8.781	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.901	0.956	31.504	9.343	9.343	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.061	-0.036	25.501	0.067	0.067	0.000	0.000	0.000	0.000
107	A	127	GLY	0	0.010	0.028	27.443	-0.296	-0.296	0.000	0.000	0.000	0.000
108	A	128	PHE	0	-0.049	-0.028	22.159	-0.238	-0.238	0.000	0.000	0.000	0.000
109	A	129	ASP	-1	-0.861	-0.933	27.752	-10.255	-10.255	0.000	0.000	0.000	0.000
110	A	130	ASN	0	0.009	0.014	28.419	-0.467	-0.467	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.042	-0.020	26.348	0.294	0.294	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.030	-0.001	30.162	0.181	0.181	0.000	0.000	0.000	0.000
113	A	133	PRO	0	-0.031	0.001	29.321	-0.368	-0.368	0.000	0.000	0.000	0.000
114	A	134	ILE	0	0.002	0.002	26.516	0.304	0.304	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.017	-0.012	29.929	-0.176	-0.176	0.000	0.000	0.000	0.000
116	A	136	TRP	0	-0.012	-0.015	26.779	-0.184	-0.184	0.000	0.000	0.000	0.000
117	A	137	HIS	0	-0.068	-0.057	30.595	0.035	0.035	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.806	0.896	29.216	10.730	10.730	0.000	0.000	0.000	0.000
119	A	139	HIS	-1	-0.881	-0.922	32.669	-8.518	-8.518	0.000	0.000	0.000	0.000
120	A	156	PRO	1	0.879	0.924	55.675	5.724	5.724	0.000	0.000	0.000	0.000
121	A	157	TYR	0	0.021	0.018	53.814	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	158	GLU	-1	-0.881	-0.937	55.999	-5.365	-5.365	0.000	0.000	0.000	0.000
123	A	159	PRO	0	0.015	-0.012	55.020	-0.130	-0.130	0.000	0.000	0.000	0.000
124	A	160	GLY	0	0.012	0.009	52.461	0.048	0.048	0.000	0.000	0.000	0.000
125	A	161	ALA	0	-0.025	0.000	50.797	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	162	ILE	0	-0.053	-0.028	44.660	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	163	ILE	0	0.026	0.019	42.862	0.006	0.006	0.000	0.000	0.000	0.000
128	A	164	LYS	1	0.839	0.920	39.168	8.060	8.060	0.000	0.000	0.000	0.000
129	A	165	THR	0	0.002	-0.013	35.458	0.080	0.080	0.000	0.000	0.000	0.000
130	A	166	GLU	-1	-0.855	-0.920	37.163	-8.063	-8.063	0.000	0.000	0.000	0.000
131	A	167	ILE	0	-0.011	-0.004	33.944	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.878	-0.928	27.811	-11.311	-11.311	0.000	0.000	0.000	0.000
133	A	169	TYR	0	-0.050	-0.034	30.371	0.073	0.073	0.000	0.000	0.000	0.000
134	A	170	ILE	0	0.026	0.019	24.673	-0.387	-0.387	0.000	0.000	0.000	0.000
135	A	171	LEU	0	-0.031	-0.013	26.548	0.294	0.294	0.000	0.000	0.000	0.000
136	A	172	MET	0	0.023	0.029	24.926	-0.925	-0.925	0.000	0.000	0.000	0.000
137	A	173	GLN	0	0.001	-0.008	24.590	0.660	0.660	0.000	0.000	0.000	0.000
138	A	174	ARG	1	0.886	0.950	23.784	11.345	11.345	0.000	0.000	0.000	0.000
139	A	175	LYS	1	0.842	0.944	20.629	15.007	15.007	0.000	0.000	0.000	0.000
140	A	176	PRO	0	0.021	0.020	24.501	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	177	GLY	0	0.040	0.005	25.803	-0.405	-0.405	0.000	0.000	0.000	0.000
142	A	178	GLY	0	-0.005	-0.008	25.653	0.058	0.058	0.000	0.000	0.000	0.000
143	A	179	TYR	0	0.011	-0.008	22.601	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.848	0.942	15.994	18.470	18.470	0.000	0.000	0.000	0.000
145	A	181	LYS	1	0.870	0.933	20.059	13.088	13.088	0.000	0.000	0.000	0.000
146	A	182	PRO	0	-0.006	0.026	17.529	-0.380	-0.380	0.000	0.000	0.000	0.000
147	A	183	THR	0	0.051	0.007	16.535	1.027	1.027	0.000	0.000	0.000	0.000
148	A	184	GLN	0	-0.001	-0.006	18.970	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.727	-0.862	15.737	-18.853	-18.853	0.000	0.000	0.000	0.000
150	A	186	GLN	0	-0.009	-0.002	13.218	0.784	0.784	0.000	0.000	0.000	0.000
151	A	187	ARG	1	0.977	0.992	16.624	12.989	12.989	0.000	0.000	0.000	0.000
152	A	188	GLU	-1	-0.985	-0.983	19.956	-13.160	-13.160	0.000	0.000	0.000	0.000
153	A	189	LYS	1	0.854	0.911	15.074	19.643	19.643	0.000	0.000	0.000	0.000
154	A	190	SER	0	-0.021	-0.024	16.464	-1.352	-1.352	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.880	0.953	18.286	13.453	13.453	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.001	0.009	20.739	-0.304	-0.304	0.000	0.000	0.000	0.000
157	A	193	PRO	0	0.033	0.013	23.138	0.490	0.490	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.982	0.990	26.331	9.031	9.031	0.000	0.000	0.000	0.000
159	A	195	GLU	-1	-0.907	-0.954	29.559	-9.952	-9.952	0.000	0.000	0.000	0.000
160	A	196	ASP	-1	-0.751	-0.861	23.489	-12.964	-12.964	0.000	0.000	0.000	0.000
161	A	197	PHE	0	-0.027	-0.009	26.051	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	198	HIS	0	0.013	-0.014	27.334	0.066	0.066	0.000	0.000	0.000	0.000
163	A	199	ARG	1	0.893	0.969	25.707	11.906	11.906	0.000	0.000	0.000	0.000
164	A	200	PHE	0	0.018	-0.005	22.587	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	201	PHE	0	-0.033	-0.017	23.866	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	202	ARG	1	0.851	0.925	28.846	10.093	10.093	0.000	0.000	0.000	0.000
167	A	203	GLN	0	-0.050	-0.026	30.637	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	204	ILE	0	0.017	0.009	32.854	0.003	0.003	0.000	0.000	0.000	0.000
169	A	205	TRP	0	-0.061	-0.048	23.848	-0.314	-0.314	0.000	0.000	0.000	0.000
170	A	206	ASP	-1	-0.814	-0.917	31.166	-9.337	-9.337	0.000	0.000	0.000	0.000
171	A	207	ASP	0	-0.073	-0.074	28.695	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	208	ILE	0	-0.020	0.004	24.744	-0.238	-0.238	0.000	0.000	0.000	0.000
173	A	209	PRO	0	0.035	0.019	28.842	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.060	0.035	29.414	0.279	0.279	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.881	-0.950	26.867	-11.581	-11.581	0.000	0.000	0.000	0.000
176	A	212	SER	0	0.006	-0.009	25.809	0.093	0.093	0.000	0.000	0.000	0.000
177	A	213	THR	0	-0.068	-0.026	19.822	-0.179	-0.179	0.000	0.000	0.000	0.000
178	A	214	LYS	0	0.077	0.049	19.538	0.306	0.306	0.000	0.000	0.000	0.000
179	A	215	ASP	-1	-0.858	-0.926	20.246	-16.022	-16.022	0.000	0.000	0.000	0.000
180	A	216	HIS	0	-0.001	0.005	21.881	0.418	0.418	0.000	0.000	0.000	0.000
181	A	217	PRO	0	-0.027	-0.032	22.056	-0.648	-0.648	0.000	0.000	0.000	0.000
182	A	218	ALA	0	0.001	0.036	22.625	-0.184	-0.184	0.000	0.000	0.000	0.000
183	A	219	PRO	0	-0.020	-0.028	19.514	-0.674	-0.674	0.000	0.000	0.000	0.000
184	A	220	PHE	0	0.036	0.017	19.486	0.587	0.587	0.000	0.000	0.000	0.000
185	A	221	PRO	0	0.014	0.011	22.241	-0.686	-0.686	0.000	0.000	0.000	0.000
186	A	222	LEU	0	-0.002	-0.007	16.130	-0.335	-0.335	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.826	-0.903	19.006	-13.227	-13.227	0.000	0.000	0.000	0.000
188	A	224	LEU	0	0.040	0.027	21.279	-0.121	-0.121	0.000	0.000	0.000	0.000
189	A	225	ALA	0	0.015	0.003	16.969	-0.129	-0.129	0.000	0.000	0.000	0.000
190	A	226	GLU	-1	-0.789	-0.887	15.902	-18.847	-18.847	0.000	0.000	0.000	0.000
191	A	227	ARG	0	-0.011	0.029	17.792	0.262	0.262	0.000	0.000	0.000	0.000
192	A	228	LEU	0	0.007	0.000	19.668	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	229	VAL	0	-0.019	-0.003	13.624	-0.215	-0.215	0.000	0.000	0.000	0.000
194	A	230	ARG	1	0.803	0.917	16.523	15.304	15.304	0.000	0.000	0.000	0.000
195	A	231	MET	0	-0.056	0.006	18.153	0.442	0.442	0.000	0.000	0.000	0.000
196	A	232	PHE	0	-0.009	-0.021	19.232	0.656	0.656	0.000	0.000	0.000	0.000
197	A	233	SER	0	-0.022	-0.025	14.059	-0.937	-0.937	0.000	0.000	0.000	0.000
198	A	234	PHE	0	-0.012	0.002	14.834	0.995	0.995	0.000	0.000	0.000	0.000
199	A	235	VAL	0	0.024	0.017	11.852	-1.604	-1.604	0.000	0.000	0.000	0.000
200	A	236	GLY	0	-0.031	-0.021	8.447	1.097	1.097	0.000	0.000	0.000	0.000
201	A	237	ASP	-1	-0.794	-0.890	8.986	-22.278	-22.278	0.000	0.000	0.000	0.000
202	A	238	VAL	0	-0.030	-0.024	7.743	-3.023	-3.023	0.000	0.000	0.000	0.000
203	A	239	VAL	0	-0.019	-0.012	9.610	3.142	3.142	0.000	0.000	0.000	0.000
204	A	240	LEU	0	0.002	0.002	10.392	-2.304	-2.304	0.000	0.000	0.000	0.000
205	A	241	ASP	-1	-0.745	-0.864	12.001	-16.689	-16.689	0.000	0.000	0.000	0.000
206	A	242	PRO	0	-0.031	-0.020	13.334	-0.943	-0.943	0.000	0.000	0.000	0.000
207	A	243	PHE	0	0.021	0.000	15.409	0.701	0.701	0.000	0.000	0.000	0.000
208	A	244	ALA	0	0.023	0.023	13.166	0.418	0.418	0.000	0.000	0.000	0.000
209	A	245	GLY	0	0.054	0.034	15.143	0.093	0.093	0.000	0.000	0.000	0.000
210	A	246	THR	0	-0.007	-0.011	15.710	-0.934	-0.934	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.054	0.017	13.370	-0.692	-0.692	0.000	0.000	0.000	0.000
212	A	248	THR	0	-0.046	-0.011	13.907	-1.463	-1.463	0.000	0.000	0.000	0.000
213	A	249	THR	0	-0.001	-0.022	13.741	-0.243	-0.243	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.010	0.003	9.364	-0.825	-0.825	0.000	0.000	0.000	0.000
215	A	251	ILE	0	0.019	0.006	10.051	-2.546	-2.546	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.015	0.013	11.812	-0.571	-0.571	0.000	0.000	0.000	0.000
217	A	253	ALA	0	0.000	-0.011	10.117	0.210	0.210	0.000	0.000	0.000	0.000
218	A	254	ALA	0	-0.003	-0.002	7.252	-0.614	-0.614	0.000	0.000	0.000	0.000
219	A	255	ARG	1	0.809	0.904	8.372	18.919	18.919	0.000	0.000	0.000	0.000
220	A	256	TRP	0	-0.029	-0.021	11.434	1.234	1.234	0.000	0.000	0.000	0.000
221	A	257	GLY	0	0.025	0.020	8.638	1.034	1.034	0.000	0.000	0.000	0.000
222	A	258	ARG	1	0.799	0.881	9.175	21.815	21.815	0.000	0.000	0.000	0.000
224	A	260	ALA	0	0.033	0.025	6.012	4.792	4.792	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.008	-0.003	5.835	-6.394	-6.394	0.000	0.000	0.000	0.000
226	A	262	GLY	0	0.025	-0.001	7.657	2.903	2.903	0.000	0.000	0.000	0.000
227	A	263	VAL	0	-0.027	0.000	9.807	-1.247	-1.247	0.000	0.000	0.000	0.000
228	A	264	GLU	-1	-0.823	-0.914	12.653	-15.649	-15.649	0.000	0.000	0.000	0.000
229	A	265	LEU	0	0.028	0.036	15.244	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	266	VAL	0	-0.058	-0.030	18.367	0.411	0.411	0.000	0.000	0.000	0.000
231	A	267	PRO	0	0.109	0.047	15.963	-0.570	-0.570	0.000	0.000	0.000	0.000
232	A	268	ARG	1	0.937	0.961	16.463	12.214	12.214	0.000	0.000	0.000	0.000
233	A	269	TYR	0	-0.005	-0.010	17.845	0.216	0.216	0.000	0.000	0.000	0.000
234	A	270	ALA	0	0.097	0.044	12.487	-0.569	-0.569	0.000	0.000	0.000	0.000
235	A	271	GLN	0	0.009	0.022	13.041	-2.275	-2.275	0.000	0.000	0.000	0.000
236	A	272	LEU	0	0.042	0.015	14.738	-0.618	-0.618	0.000	0.000	0.000	0.000
237	A	273	ALA	0	-0.009	0.007	12.972	-0.291	-0.291	0.000	0.000	0.000	0.000
238	A	274	LYS	1	0.868	0.937	9.439	21.897	21.897	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.924	-0.969	11.771	-17.591	-17.591	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.852	0.922	14.953	18.235	18.235	0.000	0.000	0.000	0.000
241	A	277	PHE	0	0.002	-0.016	6.789	-0.117	-0.117	0.000	0.000	0.000	0.000
242	A	278	ALA	0	-0.011	-0.006	11.402	-0.525	-0.525	0.000	0.000	0.000	0.000
243	A	279	ARG	1	0.835	0.905	12.250	17.213	17.213	0.000	0.000	0.000	0.000
244	A	280	GLU	0	-0.091	-0.040	14.292	1.276	1.276	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.038	-0.019	8.493	0.518	0.518	0.000	0.000	0.000	0.000
246	A	282	PRO	0	0.054	0.032	10.636	-1.883	-1.883	0.000	0.000	0.000	0.000
247	A	283	GLY	0	0.007	-0.001	11.454	-0.307	-0.307	0.000	0.000	0.000	0.000
248	A	284	PHE	0	-0.061	-0.020	5.351	-3.795	-3.795	0.000	0.000	0.000	0.000
249	A	285	SER	0	-0.016	-0.018	6.120	2.414	2.414	0.000	0.000	0.000	0.000
250	A	286	LEU	0	-0.037	-0.015	5.201	-6.756	-6.756	0.000	0.000	0.000	0.000
253	A	289	LEU	0	-0.023	0.000	5.553	0.277	0.277	0.000	0.000	0.000	0.000
254	A	290	ASP	-1	-0.923	-0.969	9.647	-18.722	-18.722	0.000	0.000	0.000	0.000
255	A	291	GLY	-1	-0.840	-0.893	10.963	-21.195	-21.195	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:VAL)