FMO DATABASE

FMODB ID: 5YM3Z

Calculation Name: 6V1R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[n-cyclohexylamino]ethane sulfonic acid | acetylcholine | spermidine | di(hydroxyethyl)ether

Ligand 3-letter code: NHE | ACH | SPD | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6V1R

Chain ID: A

ChEMBL ID:

UniProt ID:

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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3912668.419754
FMO2-HF: Nuclear repulsion	3804492.102981
FMO2-HF: Total energy	-108176.316773
FMO2-MP2: Total energy	-108496.425455

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.
-94.017	-89.524	0.796	-2.345	-2.943	-0.02

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 : 0.844 / q_NPA : 0.914

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	ASP	-1	-0.807	-0.884	2.654	-55.673	-51.274	0.798	-2.331	-2.866	-0.020
4	A	4	THR	0	-0.029	-0.021	4.679	3.638	3.680	-0.001	-0.008	-0.033	0.000
227	A	227	LYS	1	0.775	0.896	4.027	41.444	41.496	-0.001	-0.006	-0.044	0.000
5	A	5	VAL	0	0.017	0.021	8.505	0.703	0.703	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.037	-0.011	11.528	0.775	0.775	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.016	0.014	15.117	0.666	0.666	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.012	-0.008	17.930	0.225	0.225	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.023	-0.038	21.374	0.289	0.289	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.009	0.028	24.952	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	0.003	28.416	-0.138	-0.138	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.008	-0.001	29.652	0.391	0.391	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.019	-0.026	30.291	-0.437	-0.437	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.699	-0.795	30.093	-9.866	-9.866	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.007	0.019	27.895	-0.346	-0.346	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.012	-0.006	25.569	-0.582	-0.582	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.003	0.011	25.057	-0.574	-0.574	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.020	-0.003	25.078	-0.470	-0.470	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.003	0.007	21.998	-0.574	-0.574	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.004	0.000	20.565	-1.447	-1.447	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.045	-0.011	20.613	-0.570	-0.570	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.004	-0.002	17.883	-0.540	-0.540	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.007	-0.005	16.405	-0.981	-0.981	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.750	-0.858	15.856	-16.841	-16.841	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.024	-0.003	16.951	-0.479	-0.479	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.012	-0.009	11.646	-0.619	-0.619	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.862	-0.924	12.219	-22.730	-22.730	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.036	-0.004	13.249	-0.663	-0.663	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.046	-0.030	14.220	0.173	0.173	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.046	-0.039	9.227	-0.889	-0.889	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.879	-0.932	5.768	-35.583	-35.583	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.065	-0.025	5.550	-3.971	-3.971	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.871	0.930	7.594	34.183	34.183	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	-0.007	10.242	-0.698	-0.698	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.034	-0.006	13.004	0.990	0.990	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.826	0.892	15.436	17.155	17.155	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.830	0.922	18.866	15.304	15.304	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	0.002	20.854	0.342	0.342	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.026	-0.027	22.955	-0.188	-0.188	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.027	-0.005	26.430	0.232	0.232	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.015	30.258	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.058	0.022	32.543	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.045	0.010	31.361	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.053	0.036	30.359	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.050	-0.020	27.035	-0.337	-0.337	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.028	0.011	24.746	-0.509	-0.509	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.045	0.034	24.146	-0.634	-0.634	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.787	-0.896	25.130	-10.993	-10.993	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.059	-0.020	21.984	-0.370	-0.370	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.011	0.014	19.435	-0.700	-0.700	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.821	0.913	20.265	10.158	10.158	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.826	0.935	20.501	12.941	12.941	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.070	0.040	16.689	-0.518	-0.518	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.046	-0.042	14.577	0.556	0.556	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.018	-0.011	12.574	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.044	-0.018	14.309	0.286	0.286	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.024	-0.005	17.759	0.960	0.960	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.017	0.006	18.593	1.002	1.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.033	-0.026	17.652	-0.299	-0.299	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.744	-0.869	13.376	-20.468	-20.468	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.008	-0.012	14.329	0.360	0.360	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.036	-0.054	18.310	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.006	0.010	21.811	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.806	-0.850	24.945	-10.291	-10.291	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.039	-0.062	27.651	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.059	-0.052	31.299	0.067	0.067	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.028	0.013	32.882	0.080	0.080	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.008	-0.013	30.688	0.342	0.342	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.044	0.022	31.739	0.073	0.073	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.009	-0.016	32.550	0.059	0.059	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.012	-0.012	35.737	0.166	0.166	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.956	-0.966	32.828	-9.112	-9.112	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.085	-0.042	31.979	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.050	-0.018	35.507	0.120	0.120	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.009	0.009	38.681	0.181	0.181	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.059	-0.037	40.274	0.181	0.181	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.007	0.000	41.698	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.000	-0.006	41.985	0.177	0.177	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.005	0.008	42.181	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.021	-0.027	39.333	0.058	0.058	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.844	-0.903	40.552	-7.586	-7.586	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.016	-0.022	36.877	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.882	-0.939	35.836	-8.252	-8.252	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.037	0.024	35.849	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.011	0.012	36.022	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.052	-0.057	27.074	-0.265	-0.265	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.912	-0.975	31.596	-9.785	-9.785	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.054	-0.024	33.056	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	-0.008	30.053	-0.167	-0.167	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.889	0.954	25.229	11.152	11.152	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.859	0.930	27.795	8.706	8.706	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.763	-0.873	29.489	-9.365	-9.365	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.007	-0.008	25.725	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.851	0.931	21.537	12.747	12.747	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.823	0.890	25.614	8.927	8.927	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.882	0.956	27.970	9.187	9.187	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.031	-0.001	24.548	0.044	0.044	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.035	0.034	20.211	-0.345	-0.345	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.007	-0.002	20.718	-0.718	-0.718	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.029	-0.016	20.342	0.692	0.692	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.077	0.032	22.007	-0.343	-0.343	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.049	-0.020	19.100	0.097	0.097	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.967	0.994	23.784	11.928	11.928	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.013	-0.002	26.228	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.047	0.017	24.957	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.013	0.021	28.633	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.044	-0.006	29.928	0.323	0.323	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.043	0.008	33.655	-0.274	-0.274	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.020	-0.029	34.010	0.456	0.456	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.016	-0.006	36.360	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.035	0.019	38.171	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.045	-0.028	41.498	0.163	0.163	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.012	0.003	45.072	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.015	-0.001	46.843	0.070	0.070	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.014	0.006	49.329	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.883	0.935	52.175	5.861	5.861	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.863	-0.950	53.470	-5.938	-5.938	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.871	-0.945	55.533	-5.088	-5.088	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.007	0.009	56.513	0.105	0.105	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.000	-0.011	55.920	0.072	0.072	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.907	0.960	58.065	5.112	5.112	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.101	-0.053	61.031	0.071	0.071	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.007	-0.010	60.913	0.112	0.112	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.050	-0.018	61.377	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.005	0.016	56.744	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.899	0.943	55.717	5.459	5.459	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.025	0.003	54.045	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.019	0.014	47.461	0.059	0.059	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.006	-0.041	53.700	0.084	0.084	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.872	-0.923	57.004	-5.292	-5.292	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.013	0.005	53.024	0.075	0.075	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.009	0.005	56.198	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.863	0.947	57.610	5.244	5.244	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.045	-0.014	59.060	0.102	0.102	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.014	0.001	56.647	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.820	-0.898	58.413	-5.127	-5.127	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.845	0.921	60.964	5.082	5.082	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.061	-0.025	56.515	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.026	-0.007	53.022	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.003	0.014	48.058	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.036	0.006	48.506	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.012	-0.021	44.820	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.013	-0.007	39.449	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.003	-0.003	36.473	0.054	0.054	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.024	0.005	33.707	0.074	0.074	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.013	0.026	38.459	0.109	0.109	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.034	-0.032	41.668	0.205	0.205	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.939	-0.973	39.131	-7.851	-7.851	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.016	0.028	39.123	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.022	-0.027	38.814	0.218	0.218	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.824	-0.893	38.112	-7.981	-7.981	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.026	0.015	41.227	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.009	-0.017	42.994	0.213	0.213	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.001	0.009	44.062	0.215	0.215	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.056	0.033	45.811	0.164	0.164	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.008	0.016	46.800	0.178	0.178	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.031	-0.018	48.538	0.068	0.068	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.815	0.888	50.129	6.406	6.406	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.004	0.019	49.762	0.124	0.124	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.030	-0.047	50.048	0.161	0.161	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.038	-0.020	54.624	0.092	0.092	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.027	0.012	51.691	0.102	0.102	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.921	55.503	5.279	5.279	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.035	0.020	51.907	0.071	0.071	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.883	0.956	56.070	5.341	5.341	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.022	-0.018	53.152	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.010	0.012	48.902	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.929	0.965	49.144	6.143	6.143	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.027	0.020	43.219	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.057	-0.019	43.925	0.104	0.104	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.836	-0.913	39.829	-8.064	-8.064	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.004	-0.010	35.352	0.232	0.232	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.062	0.034	39.943	0.127	0.127	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.007	0.006	41.620	0.188	0.188	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.790	0.864	40.452	7.872	7.872	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.043	-0.052	41.627	0.232	0.232	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.019	0.015	45.848	0.147	0.147	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.034	0.017	48.282	0.160	0.160	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.060	-0.025	48.940	0.165	0.165	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.892	-0.944	50.642	-5.963	-5.963	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.008	-0.017	52.107	0.184	0.184	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.058	-0.013	54.205	0.088	0.088	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.895	-0.939	51.939	-6.145	-6.145	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.090	-0.049	50.021	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.005	-0.016	53.498	0.034	0.034	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.024	-0.015	50.227	0.023	0.023	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.031	0.016	45.445	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.738	-0.851	42.215	-7.424	-7.424	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.030	0.007	42.751	-0.201	-0.201	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.003	0.009	35.358	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.025	0.022	39.134	0.025	0.025	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.037	-0.061	34.526	0.157	0.157	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.739	-0.831	37.189	-8.207	-8.207	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.031	0.006	37.873	0.173	0.173	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.021	-0.008	39.088	0.189	0.189	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.016	0.031	42.123	0.248	0.248	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.023	-0.027	42.746	0.189	0.189	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.044	-0.020	44.700	0.094	0.094	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.035	-0.030	45.170	0.154	0.154	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.891	0.961	48.950	6.301	6.301	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.032	0.024	47.381	0.111	0.111	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.884	0.956	49.973	5.968	5.968	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.041	0.027	45.020	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.075	-0.038	49.102	0.147	0.147	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.915	-0.965	49.367	-6.102	-6.102	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.751	-0.855	46.729	-6.531	-6.531	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.741	-0.862	49.644	-5.841	-5.841	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.814	0.905	51.724	5.783	5.783	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.032	0.000	46.869	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.023	-0.024	44.282	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.031	-0.018	42.118	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.016	0.040	38.581	0.061	0.061	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.009	-0.004	37.402	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.036	-0.048	35.199	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.012	0.003	32.751	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.028	0.035	29.173	-0.153	-0.153	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.013	-0.002	26.728	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.008	0.017	21.424	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.029	-0.006	22.227	0.105	0.105	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.028	0.004	14.530	-0.435	-0.435	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.792	0.871	16.073	16.840	16.840	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.022	-0.017	16.403	0.182	0.182	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.764	-0.853	14.216	-18.409	-18.409	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.004	-0.006	11.451	-1.544	-1.544	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.034	-0.019	11.607	-1.180	-1.180	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.885	-0.936	13.471	-17.272	-17.272	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.003	0.006	5.106	-3.514	-3.514	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.045	0.030	10.137	1.686	1.686	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.850	-0.944	8.966	-25.744	-25.744	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.014	0.004	11.297	1.335	1.335	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.883	0.942	14.427	15.238	15.238	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.865	-0.933	17.340	-13.756	-13.756	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.028	-0.012	14.125	0.796	0.796	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.032	0.013	16.697	0.708	0.708	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.050	-0.034	19.270	1.254	1.254	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.886	0.950	18.181	16.408	16.408	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.022	0.007	21.518	0.439	0.439	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.051	-0.022	24.388	0.447	0.447	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.054	-0.047	26.935	0.220	0.220	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.018	0.009	26.356	0.336	0.336	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.014	0.004	27.012	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.014	-0.017	31.155	0.037	0.037	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.023	0.004	34.701	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.876	-0.925	37.103	-7.993	-7.993	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.779	-0.881	33.228	-9.462	-9.462	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.026	0.025	30.351	-0.210	-0.210	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.008	0.005	33.832	0.055	0.055	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.835	0.926	36.391	7.900	7.900	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.006	0.002	29.931	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.046	-0.012	33.081	-0.339	-0.339	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.005	0.000	34.717	0.037	0.037	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.861	0.933	33.390	8.951	8.951	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.027	0.004	31.429	-0.066	-0.066	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.866	-0.925	34.676	-8.675	-8.675	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.029	-0.016	37.776	0.238	0.238	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.922	-0.954	37.450	-8.257	-8.257	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.018	36.936	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.072	-0.042	32.811	-0.437	-0.437	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.794	-0.900	27.639	-11.466	-11.466	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.053	-0.002	27.330	-0.089	-0.089	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.038	-0.015	23.482	-0.322	-0.322	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.835	0.896	24.870	9.858	9.858	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.007	0.002	27.248	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.004	0.000	24.176	0.087	0.087	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.846	0.898	20.561	14.946	14.946	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.842	-0.908	24.320	-10.555	-10.555	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.020	0.013	27.365	0.151	0.151	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.012	-0.012	21.428	0.050	0.050	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.815	0.909	22.139	13.474	13.474	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.941	-0.960	26.140	-9.561	-9.561	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.778	0.862	28.006	10.144	10.144	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.015	-0.002	26.375	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.060	-0.014	23.194	-0.434	-0.434	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.010	-0.014	19.497	-0.902	-0.902	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.029	0.023	20.774	0.675	0.675	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.005	-0.014	21.840	-0.735	-0.735	0.000	0.000	0.000	0.000
278	A	278	VAL	-1	-0.919	-0.937	17.763	-14.584	-14.584	0.000	0.000	0.000	0.000

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