FMO DATABASE

FMODB ID: 3ZM3L

Calculation Name: 4EQF-A-Xray547

Preferred Name: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EQF

Chain ID: A

ChEMBL ID: CHEMBL1250408

UniProt ID: O88703

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3867151.383035
FMO2-HF: Nuclear repulsion	3757444.095505
FMO2-HF: Total energy	-109707.28753
FMO2-MP2: Total energy	-110029.60456

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-187.299	-185.93	-0.005	-0.532	-0.832	-0.002

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.903

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	9	TYR	0	-0.028	-0.010	3.837	1.247	2.229	-0.008	-0.371	-0.603	-0.001
68	A	74	VAL	0	-0.058	-0.024	3.600	-3.716	-3.329	0.003	-0.161	-0.229	-0.001
4	A	10	PHE	0	0.022	0.012	6.596	1.749	1.749	0.000	0.000	0.000	0.000
5	A	11	HIS	0	-0.030	-0.029	9.330	1.130	1.130	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.032	-0.027	11.929	0.446	0.446	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.978	-0.994	13.882	-14.624	-14.624	0.000	0.000	0.000	0.000
8	A	14	ASN	0	0.000	0.002	15.047	1.846	1.846	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.016	0.000	17.283	0.394	0.394	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.007	0.001	19.920	0.856	0.856	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.877	0.918	17.576	15.120	15.120	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.848	-0.887	18.929	-14.354	-14.354	0.000	0.000	0.000	0.000
13	A	19	TRP	0	-0.021	-0.007	22.001	0.781	0.781	0.000	0.000	0.000	0.000
14	A	20	PRO	0	-0.004	-0.014	22.807	-0.365	-0.365	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.083	0.057	23.999	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.045	-0.017	19.629	0.060	0.060	0.000	0.000	0.000	0.000
17	A	23	PHE	0	0.070	0.028	18.242	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.915	-0.964	20.654	-11.600	-11.600	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.850	-0.917	24.072	-10.934	-10.934	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.038	0.011	20.912	0.153	0.153	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.001	0.005	21.550	0.061	0.061	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.808	0.899	23.790	11.211	11.211	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.833	0.924	23.178	12.444	12.444	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.034	0.032	20.980	0.184	0.184	0.000	0.000	0.000	0.000
25	A	31	LYS	1	0.913	0.955	24.162	10.209	10.209	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.961	-0.991	27.785	-9.780	-9.780	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.028	0.028	26.596	0.200	0.200	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.915	-0.960	23.659	-13.530	-13.530	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.018	0.017	20.268	-0.496	-0.496	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.046	0.028	18.835	-0.904	-0.904	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.020	0.012	18.834	-0.815	-0.815	0.000	0.000	0.000	0.000
32	A	38	THR	0	-0.033	-0.040	18.745	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.030	-0.010	13.853	-0.759	-0.759	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.004	0.012	15.343	-1.001	-1.001	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.001	-0.005	16.999	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	42	MET	0	0.012	0.019	15.048	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.764	-0.858	11.253	-27.510	-27.510	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.051	-0.015	13.473	-0.473	-0.473	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.008	0.003	16.373	0.179	0.179	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.018	-0.009	9.814	-0.134	-0.134	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.065	-0.037	11.602	-0.675	-0.675	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.113	-0.068	13.895	0.588	0.588	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.889	-0.950	16.095	-16.288	-16.288	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.032	-0.014	10.975	-0.804	-0.804	0.000	0.000	0.000	0.000
45	A	51	GLY	0	-0.041	-0.016	11.648	-1.837	-1.837	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.799	-0.903	14.261	-16.953	-16.953	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.021	-0.026	13.576	-1.146	-1.146	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.881	-0.936	14.659	-14.996	-14.996	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.058	0.026	14.803	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	56	TRP	0	-0.038	-0.024	6.168	-3.190	-3.190	0.000	0.000	0.000	0.000
51	A	57	GLN	0	0.006	0.009	12.353	-0.686	-0.686	0.000	0.000	0.000	0.000
52	A	58	PHE	0	-0.025	-0.020	15.091	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.031	0.028	10.093	0.274	0.274	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.018	-0.008	12.151	-0.449	-0.449	0.000	0.000	0.000	0.000
55	A	61	ILE	0	-0.010	-0.011	12.935	0.351	0.351	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.013	-0.018	16.569	0.820	0.820	0.000	0.000	0.000	0.000
57	A	63	GLN	0	0.011	-0.004	11.637	1.659	1.659	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.012	0.009	14.743	0.394	0.394	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.844	-0.906	16.139	-13.630	-13.630	0.000	0.000	0.000	0.000
60	A	66	ASN	0	0.008	-0.015	16.579	1.746	1.746	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.814	-0.873	18.173	-16.786	-16.786	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.010	-0.010	11.671	-1.484	-1.484	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.740	-0.867	12.839	-20.837	-20.837	0.000	0.000	0.000	0.000
64	A	70	GLN	0	-0.017	-0.002	6.811	1.002	1.002	0.000	0.000	0.000	0.000
65	A	71	ALA	0	-0.016	-0.011	7.909	-4.991	-4.991	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.033	0.028	8.732	-2.115	-2.115	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.003	0.003	8.082	-0.590	-0.590	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.015	0.008	6.119	-0.736	-0.736	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.009	0.014	8.569	2.139	2.139	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.019	0.012	6.684	3.664	3.664	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.853	0.928	6.250	34.809	34.809	0.000	0.000	0.000	0.000
73	A	79	CYS	0	-0.058	-0.029	8.288	2.770	2.770	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.018	-0.016	11.880	1.712	1.712	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.925	-0.945	7.841	-34.184	-34.184	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.073	-0.020	10.763	1.163	1.163	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.010	-0.005	13.302	1.936	1.936	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.021	0.010	15.917	0.259	0.259	0.000	0.000	0.000	0.000
79	A	85	ASN	0	0.014	-0.003	17.183	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	86	ASN	0	0.015	0.001	17.048	0.863	0.863	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.029	0.004	18.713	-0.540	-0.540	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.937	0.972	20.292	13.064	13.064	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.067	0.023	14.654	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.039	-0.008	15.877	-0.671	-0.671	0.000	0.000	0.000	0.000
85	A	91	MET	0	-0.018	0.008	17.637	-0.247	-0.247	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.020	0.002	16.603	0.085	0.085	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.003	0.020	11.485	-0.489	-0.489	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.018	0.015	15.027	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	95	VAL	0	-0.001	0.020	18.120	0.363	0.363	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.036	0.008	13.813	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.048	-0.059	10.604	0.107	0.107	0.000	0.000	0.000	0.000
92	A	98	THR	0	-0.009	-0.005	15.768	0.628	0.628	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.005	-0.001	17.535	0.355	0.355	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.063	-0.019	13.433	0.045	0.045	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.010	-0.003	16.680	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	102	HIS	1	0.838	0.918	14.069	21.223	21.223	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.075	0.030	17.439	-0.204	-0.204	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.004	0.005	18.346	0.617	0.617	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.839	-0.925	14.335	-20.093	-20.093	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.028	0.012	16.482	-0.207	-0.207	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.012	-0.003	18.562	0.647	0.647	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.872	-0.927	17.247	-15.099	-15.099	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.006	0.010	16.299	0.400	0.400	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.028	0.019	18.142	0.448	0.448	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.919	0.954	21.892	14.527	14.527	0.000	0.000	0.000	0.000
106	A	112	ASN	0	-0.061	-0.050	19.185	0.904	0.904	0.000	0.000	0.000	0.000
107	A	113	TRP	0	0.033	0.010	21.304	0.498	0.498	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.028	0.013	22.497	0.279	0.279	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.862	0.928	21.752	14.251	14.251	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.058	-0.018	20.736	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	117	ASN	0	0.034	0.031	24.232	0.388	0.388	0.000	0.000	0.000	0.000
112	A	118	PRO	0	-0.041	-0.033	26.857	0.384	0.384	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.822	0.920	30.053	10.656	10.656	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.018	-0.025	28.860	0.298	0.298	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.920	0.984	29.818	9.521	9.521	0.000	0.000	0.000	0.000
116	A	122	TYR	0	-0.083	-0.065	30.711	0.036	0.036	0.000	0.000	0.000	0.000
117	A	123	LEU	-1	-0.892	-0.914	32.264	-9.667	-9.667	0.000	0.000	0.000	0.000
118	A	143	ASP	-1	-0.987	-0.991	29.662	-10.621	-10.621	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.070	0.030	25.932	0.237	0.237	0.000	0.000	0.000	0.000
120	A	145	SER	0	0.019	-0.009	29.110	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	146	VAL	0	-0.036	-0.014	24.542	0.042	0.042	0.000	0.000	0.000	0.000
122	A	147	LEU	0	0.029	0.008	25.163	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.819	-0.901	26.896	-9.802	-9.802	0.000	0.000	0.000	0.000
124	A	149	GLY	0	0.035	0.021	30.196	0.161	0.161	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.053	-0.035	24.552	0.011	0.011	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.792	0.885	27.879	9.786	9.786	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.939	-0.975	29.990	-8.981	-8.981	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.029	-0.003	27.524	0.107	0.107	0.000	0.000	0.000	0.000
129	A	154	TYR	0	-0.045	-0.052	24.117	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	155	LEU	0	-0.029	-0.005	30.618	0.165	0.165	0.000	0.000	0.000	0.000
131	A	156	GLU	-1	-0.897	-0.953	34.088	-8.015	-8.015	0.000	0.000	0.000	0.000
132	A	157	ALA	0	-0.024	-0.008	32.176	0.187	0.187	0.000	0.000	0.000	0.000
133	A	158	ALA	0	-0.047	-0.041	33.553	0.112	0.112	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.032	-0.001	35.168	0.176	0.176	0.000	0.000	0.000	0.000
135	A	160	GLN	0	-0.011	-0.002	37.054	0.322	0.322	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.130	-0.061	34.922	0.111	0.111	0.000	0.000	0.000	0.000
137	A	162	GLY	0	0.015	0.020	38.424	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.948	-0.965	41.869	-7.114	-7.114	0.000	0.000	0.000	0.000
139	A	164	MET	0	-0.065	-0.036	36.580	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	ILE	0	0.061	0.032	35.436	-0.186	-0.186	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.759	-0.872	30.221	-10.653	-10.653	0.000	0.000	0.000	0.000
142	A	167	PRO	0	0.040	0.014	30.301	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	168	ASP	-1	-0.858	-0.906	25.863	-12.373	-12.373	0.000	0.000	0.000	0.000
144	A	169	LEU	0	0.003	-0.001	26.661	-0.422	-0.422	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.006	-0.006	28.936	0.014	0.014	0.000	0.000	0.000	0.000
146	A	171	THR	0	-0.005	-0.012	24.278	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.012	-0.007	24.675	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.014	0.000	25.657	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	174	GLY	0	0.042	0.021	28.778	0.156	0.156	0.000	0.000	0.000	0.000
150	A	175	VAL	0	-0.027	-0.019	22.031	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.016	-0.009	25.281	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	177	PHE	0	-0.008	-0.014	26.872	0.190	0.190	0.000	0.000	0.000	0.000
153	A	178	HIS	0	0.006	0.008	25.501	0.354	0.354	0.000	0.000	0.000	0.000
154	A	179	LEU	0	-0.071	-0.041	21.917	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	180	SER	0	-0.044	-0.031	25.720	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	181	GLY	0	0.016	0.020	29.021	0.272	0.272	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.843	-0.895	30.669	-8.968	-8.968	0.000	0.000	0.000	0.000
158	A	183	PHE	0	0.066	0.010	28.677	0.035	0.035	0.000	0.000	0.000	0.000
159	A	184	ASN	0	-0.006	-0.007	32.860	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.923	0.965	33.943	8.865	8.865	0.000	0.000	0.000	0.000
161	A	186	ALA	0	0.000	0.004	29.766	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.013	0.002	31.719	-0.172	-0.172	0.000	0.000	0.000	0.000
163	A	188	ASP	-1	-0.890	-0.937	33.789	-8.470	-8.470	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.002	0.003	31.576	0.042	0.042	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.005	-0.015	26.173	-0.237	-0.237	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.017	0.001	31.543	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.005	0.027	34.697	0.147	0.147	0.000	0.000	0.000	0.000
168	A	193	ALA	0	-0.021	-0.029	30.409	0.067	0.067	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.017	-0.017	31.470	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	THR	0	-0.067	-0.038	33.870	0.274	0.274	0.000	0.000	0.000	0.000
171	A	196	VAL	0	-0.074	-0.028	34.017	0.180	0.180	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.767	0.871	26.873	11.276	11.276	0.000	0.000	0.000	0.000
173	A	198	PRO	0	0.090	0.051	33.140	-0.242	-0.242	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.875	-0.941	32.972	-8.863	-8.863	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.860	-0.934	27.238	-12.232	-12.232	0.000	0.000	0.000	0.000
176	A	201	TYR	0	0.023	-0.023	23.393	0.321	0.321	0.000	0.000	0.000	0.000
177	A	202	SER	0	0.020	0.013	22.792	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.091	-0.049	25.535	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	204	TRP	0	0.016	0.004	28.064	0.174	0.174	0.000	0.000	0.000	0.000
180	A	205	ASN	0	0.054	0.029	24.307	0.403	0.403	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.853	0.940	20.524	14.085	14.085	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.017	0.039	26.734	0.036	0.036	0.000	0.000	0.000	0.000
183	A	208	GLY	0	0.051	0.016	30.264	0.179	0.179	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.001	0.002	25.770	0.119	0.119	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.032	-0.038	27.847	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.018	-0.002	29.528	0.181	0.181	0.000	0.000	0.000	0.000
187	A	212	ALA	0	-0.002	0.006	29.745	0.186	0.186	0.000	0.000	0.000	0.000
188	A	213	ASN	0	-0.133	-0.080	26.043	-0.153	-0.153	0.000	0.000	0.000	0.000
189	A	214	GLY	0	-0.007	0.009	29.910	0.077	0.077	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.947	-0.974	33.133	-8.446	-8.446	0.000	0.000	0.000	0.000
191	A	216	ARG	1	0.831	0.926	34.862	8.665	8.665	0.000	0.000	0.000	0.000
192	A	217	SER	0	0.067	0.014	35.017	-0.279	-0.279	0.000	0.000	0.000	0.000
193	A	218	GLU	-1	-0.906	-0.962	35.945	-8.206	-8.206	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.866	-0.945	37.254	-8.370	-8.370	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.018	-0.007	32.202	-0.143	-0.143	0.000	0.000	0.000	0.000
196	A	221	VAL	0	-0.006	-0.003	33.284	-0.258	-0.258	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.944	-0.946	35.061	-8.113	-8.113	0.000	0.000	0.000	0.000
198	A	223	ALA	0	-0.001	0.009	32.596	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	224	TYR	0	0.006	-0.017	27.901	-0.373	-0.373	0.000	0.000	0.000	0.000
200	A	225	THR	0	-0.050	-0.031	31.476	-0.130	-0.130	0.000	0.000	0.000	0.000
201	A	226	ARG	1	0.857	0.935	34.103	8.980	8.980	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.004	-0.013	28.685	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	228	LEU	0	-0.071	-0.042	28.175	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	229	GLU	-1	-0.914	-0.942	31.171	-8.545	-8.545	0.000	0.000	0.000	0.000
205	A	230	ILE	0	-0.105	-0.035	30.692	0.085	0.085	0.000	0.000	0.000	0.000
206	A	231	GLN	0	0.007	0.008	25.783	0.248	0.248	0.000	0.000	0.000	0.000
207	A	232	PRO	0	0.026	0.010	28.434	-0.360	-0.360	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.013	0.002	26.509	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	234	PHE	0	-0.036	-0.012	22.105	-0.739	-0.739	0.000	0.000	0.000	0.000
210	A	235	ILE	0	-0.006	0.005	20.912	0.378	0.378	0.000	0.000	0.000	0.000
211	A	236	ARG	1	0.769	0.832	17.311	17.653	17.653	0.000	0.000	0.000	0.000
212	A	237	SER	0	-0.004	-0.004	22.430	0.513	0.513	0.000	0.000	0.000	0.000
213	A	238	ARG	1	0.881	0.959	26.052	11.192	11.192	0.000	0.000	0.000	0.000
214	A	239	TYR	0	0.014	0.004	22.119	0.398	0.398	0.000	0.000	0.000	0.000
215	A	240	ASN	0	-0.015	-0.012	23.258	0.183	0.183	0.000	0.000	0.000	0.000
216	A	241	LEU	0	0.058	0.047	26.702	0.371	0.371	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.043	0.016	28.939	0.395	0.395	0.000	0.000	0.000	0.000
218	A	243	ILE	0	-0.033	-0.032	25.658	0.276	0.276	0.000	0.000	0.000	0.000
219	A	244	SER	0	0.012	-0.006	29.249	0.302	0.302	0.000	0.000	0.000	0.000
220	A	245	CYS	0	-0.070	-0.028	32.196	0.405	0.405	0.000	0.000	0.000	0.000
221	A	246	ILE	0	-0.041	-0.023	29.959	0.278	0.278	0.000	0.000	0.000	0.000
222	A	247	ASN	0	-0.031	-0.008	31.836	0.163	0.163	0.000	0.000	0.000	0.000
223	A	248	LEU	0	-0.015	0.002	35.132	0.240	0.240	0.000	0.000	0.000	0.000
224	A	249	GLY	0	-0.018	-0.002	37.404	0.263	0.263	0.000	0.000	0.000	0.000
225	A	250	ALA	0	-0.005	0.010	37.386	0.159	0.159	0.000	0.000	0.000	0.000
226	A	251	TYR	0	0.047	0.006	35.440	-0.346	-0.346	0.000	0.000	0.000	0.000
227	A	252	ARG	1	0.983	0.991	35.327	7.740	7.740	0.000	0.000	0.000	0.000
228	A	253	GLU	-1	-0.857	-0.926	36.004	-8.528	-8.528	0.000	0.000	0.000	0.000
229	A	254	ALA	0	0.019	0.020	31.995	-0.298	-0.298	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.015	-0.012	31.222	-0.403	-0.403	0.000	0.000	0.000	0.000
231	A	256	SER	0	-0.003	-0.016	31.326	-0.250	-0.250	0.000	0.000	0.000	0.000
232	A	257	ASN	0	-0.013	-0.001	29.938	-0.318	-0.318	0.000	0.000	0.000	0.000
233	A	258	PHE	0	0.007	0.003	26.459	-0.458	-0.458	0.000	0.000	0.000	0.000
234	A	259	LEU	0	-0.002	0.003	26.769	-0.497	-0.497	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.012	-0.013	28.200	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	261	ALA	0	-0.002	-0.006	24.240	-0.286	-0.286	0.000	0.000	0.000	0.000
237	A	262	LEU	0	-0.038	-0.020	22.355	-0.604	-0.604	0.000	0.000	0.000	0.000
238	A	263	SER	0	-0.009	-0.005	24.258	-0.440	-0.440	0.000	0.000	0.000	0.000
239	A	264	LEU	0	-0.018	-0.011	25.074	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	265	GLN	0	0.018	0.000	18.553	-0.951	-0.951	0.000	0.000	0.000	0.000
241	A	266	ARG	1	0.863	0.927	19.948	14.339	14.339	0.000	0.000	0.000	0.000
242	A	267	LYS	0	0.024	0.047	20.733	-3.353	-3.353	0.000	0.000	0.000	0.000
243	A	280	SER	0	-0.005	-0.005	15.831	-0.408	-0.408	0.000	0.000	0.000	0.000
244	A	281	GLY	0	-0.005	-0.013	16.780	1.058	1.058	0.000	0.000	0.000	0.000
245	A	282	ASN	0	-0.024	-0.028	18.675	0.484	0.484	0.000	0.000	0.000	0.000
246	A	283	ILE	0	0.048	0.024	20.523	0.875	0.875	0.000	0.000	0.000	0.000
247	A	284	TRP	0	0.065	0.021	20.913	0.827	0.827	0.000	0.000	0.000	0.000
248	A	285	ALA	0	-0.073	-0.026	22.655	0.555	0.555	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.048	0.025	24.469	0.540	0.540	0.000	0.000	0.000	0.000
250	A	287	LEU	0	0.013	0.016	26.469	0.530	0.530	0.000	0.000	0.000	0.000
251	A	288	ARG	1	0.889	0.940	22.511	13.488	13.488	0.000	0.000	0.000	0.000
252	A	289	ILE	0	0.013	0.015	27.524	0.405	0.405	0.000	0.000	0.000	0.000
253	A	290	ALA	0	0.039	0.025	30.706	0.408	0.408	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.006	-0.018	31.256	0.360	0.360	0.000	0.000	0.000	0.000
255	A	292	SER	0	-0.109	-0.062	33.253	0.274	0.274	0.000	0.000	0.000	0.000
256	A	293	LEU	0	0.017	0.010	34.600	0.259	0.259	0.000	0.000	0.000	0.000
257	A	294	MET	0	-0.077	-0.023	36.815	0.177	0.177	0.000	0.000	0.000	0.000
258	A	295	ASP	-1	-0.913	-0.952	38.399	-7.891	-7.891	0.000	0.000	0.000	0.000
259	A	296	GLN	0	-0.079	-0.023	37.362	0.260	0.260	0.000	0.000	0.000	0.000
260	A	297	PRO	0	0.009	-0.001	36.979	-0.286	-0.286	0.000	0.000	0.000	0.000
261	A	298	GLU	-1	-0.856	-0.942	36.362	-8.494	-8.494	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.012	0.002	34.935	-0.276	-0.276	0.000	0.000	0.000	0.000
263	A	300	PHE	0	-0.003	0.002	31.527	-0.392	-0.392	0.000	0.000	0.000	0.000
264	A	301	GLN	0	0.002	-0.013	31.602	-0.631	-0.631	0.000	0.000	0.000	0.000
265	A	302	ALA	0	0.012	0.022	31.076	-0.309	-0.309	0.000	0.000	0.000	0.000
266	A	303	ALA	0	0.043	0.023	28.358	-0.458	-0.458	0.000	0.000	0.000	0.000
267	A	304	ASN	0	-0.103	-0.051	27.084	-0.868	-0.868	0.000	0.000	0.000	0.000
268	A	305	LEU	0	-0.049	-0.028	26.545	-0.422	-0.422	0.000	0.000	0.000	0.000
269	A	306	GLY	0	-0.040	-0.001	24.420	-0.451	-0.451	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.957	-0.985	25.356	-11.071	-11.071	0.000	0.000	0.000	0.000
271	A	308	LEU	0	0.007	-0.005	25.240	0.181	0.181	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.849	-0.934	28.404	-10.774	-10.774	0.000	0.000	0.000	0.000
273	A	310	VAL	0	-0.074	-0.040	31.289	0.397	0.397	0.000	0.000	0.000	0.000
274	A	311	LEU	0	-0.062	-0.042	29.687	0.304	0.304	0.000	0.000	0.000	0.000
275	A	312	LEU	0	0.040	0.043	30.637	0.060	0.060	0.000	0.000	0.000	0.000
276	A	313	ARG	1	0.897	0.937	34.177	8.341	8.341	0.000	0.000	0.000	0.000
277	A	314	ALA	0	0.081	0.046	35.666	0.026	0.026	0.000	0.000	0.000	0.000
278	A	315	PHE	0	-0.097	-0.060	37.730	0.271	0.271	0.000	0.000	0.000	0.000
279	A	316	ASN	0	-0.103	-0.066	40.262	0.110	0.110	0.000	0.000	0.000	0.000
280	A	317	LEU	0	-0.015	0.014	35.435	0.168	0.168	0.000	0.000	0.000	0.000
281	A	318	ASP	-2	-1.866	-1.913	33.281	-18.536	-18.536	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)