FMO DATABASE

FMODB ID: NLZ7Q

Calculation Name: 2FO5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: amino{[(4s)-4-amino-5,5-dihydroxypentyl]amino}methaniminium | acetyl group

Ligand 3-letter code: AR7 | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FO5

Chain ID: A

ChEMBL ID:

UniProt ID: P25250

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2527005.666614
FMO2-HF: Nuclear repulsion	2442626.32704
FMO2-HF: Total energy	-84379.339574
FMO2-MP2: Total energy	-84621.047494

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
8.365	10.475	-0.001	-1.005	-1.104	0.002

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.039

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	5	PRO	0	-0.018	0.016	3.732	1.605	3.715	-0.001	-1.005	-1.104	0.002
4	A	6	PRO	0	0.036	0.013	6.033	1.853	1.853	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.017	-0.015	8.311	0.008	0.008	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.027	-0.008	10.477	-0.906	-0.906	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.746	-0.859	12.862	0.101	0.101	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.004	-0.014	12.506	-0.275	-0.275	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.821	0.893	18.001	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.041	-0.014	17.834	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.898	0.955	12.077	2.934	2.934	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.003	0.016	19.061	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.004	-0.010	19.151	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.011	-0.006	20.828	0.036	0.036	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.060	-0.045	23.491	0.053	0.053	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.027	0.010	27.173	0.043	0.043	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.023	-0.002	28.207	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.827	0.922	29.763	0.331	0.331	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.853	-0.939	33.046	0.040	0.040	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.057	0.045	33.517	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.015	0.006	36.547	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.883	0.917	39.008	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	CYS	0	0.016	0.088	38.949	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.068	0.050	37.104	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.049	-0.013	35.521	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.062	0.000	30.942	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	29	TRP	0	0.084	0.051	29.711	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.011	0.029	29.559	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.007	-0.017	30.023	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.036	-0.029	25.274	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.000	0.001	25.206	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.014	0.002	25.633	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.033	-0.009	22.793	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.017	-0.016	21.185	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.006	-0.001	21.655	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.763	-0.870	24.262	-0.548	-0.548	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.031	0.019	20.913	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.023	-0.014	17.327	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.028	0.007	20.159	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.008	0.024	21.618	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.040	-0.023	15.610	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.854	0.929	14.971	2.225	2.225	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.045	-0.044	20.287	0.068	0.068	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.012	0.010	22.043	0.052	0.052	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.053	-0.025	23.267	0.121	0.121	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.005	-0.002	24.141	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.028	-0.008	26.339	0.081	0.081	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.018	-0.012	28.334	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.066	-0.040	27.767	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.009	-0.002	31.472	0.038	0.038	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.764	-0.891	31.275	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.047	-0.041	34.026	0.030	0.030	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.770	-0.881	35.407	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.008	-0.002	30.659	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.019	0.000	35.316	0.024	0.024	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.758	-0.865	38.273	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	59	CYS	0	-0.098	-0.043	37.921	0.013	0.013	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.835	-0.901	33.833	-0.249	-0.249	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.066	-0.044	37.063	0.024	0.024	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.054	-0.007	37.884	0.014	0.014	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.889	-0.950	35.734	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.077	-0.025	32.549	0.056	0.056	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.783	-0.894	36.973	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.004	-0.008	38.641	0.014	0.014	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.113	-0.098	38.141	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.090	-0.054	40.356	0.026	0.026	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.031	0.025	36.374	0.027	0.027	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.013	-0.011	34.438	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.034	0.023	29.843	0.032	0.032	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.028	0.008	25.736	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.860	-0.932	25.971	-0.237	-0.237	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.014	-0.013	27.184	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.027	0.022	29.433	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.042	-0.039	23.248	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.810	-0.875	27.662	-0.569	-0.569	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.033	-0.044	29.891	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.004	-0.004	28.201	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.804	0.910	27.635	0.575	0.575	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.076	-0.053	29.618	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.093	-0.047	33.132	0.041	0.041	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.030	-0.001	33.460	0.013	0.013	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.005	-0.008	30.424	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.012	-0.002	29.475	0.042	0.042	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.024	0.005	32.178	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.010	-0.009	33.102	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.808	-0.912	34.092	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.059	-0.039	35.868	0.026	0.026	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.015	0.004	38.021	0.020	0.020	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.100	-0.084	38.339	0.018	0.018	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.033	0.042	38.599	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.018	-0.035	37.587	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.869	0.919	39.649	0.186	0.186	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.051	-0.004	40.700	0.016	0.016	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.003	-0.013	41.715	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.925	0.968	41.558	0.085	0.085	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.036	-0.011	43.646	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.038	-0.029	44.750	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	CYS	0	0.062	0.049	42.003	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.073	-0.061	43.321	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.084	0.043	38.541	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.019	0.022	41.445	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.922	0.950	43.248	0.201	0.201	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.012	0.013	41.751	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.054	0.015	40.044	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.096	-0.038	41.442	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.016	-0.016	44.393	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.043	-0.029	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.012	0.019	39.045	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.044	-0.012	33.263	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.036	0.009	32.999	0.028	0.028	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.053	-0.019	26.528	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	114	HIS	0	0.026	0.017	28.481	0.019	0.019	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.043	-0.023	24.223	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.775	-0.879	22.256	-1.268	-1.268	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.000	-0.009	24.279	0.066	0.066	0.000	0.000	0.000	0.000
116	A	118	HIS	1	0.842	0.936	21.976	0.422	0.422	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.052	-0.016	16.930	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.817	-0.917	20.106	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.029	-0.022	15.233	-0.142	-0.142	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.034	-0.019	15.320	0.055	0.055	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.059	0.034	17.830	0.180	0.180	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.035	-0.035	19.380	0.047	0.047	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.016	-0.007	13.621	0.428	0.428	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.687	-0.864	13.665	1.957	1.957	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.927	-0.969	9.074	5.252	5.252	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.882	-0.921	9.532	0.804	0.804	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.019	0.021	11.925	-0.628	-0.628	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.013	0.003	8.756	-0.417	-0.417	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.901	0.925	6.022	-2.619	-2.619	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.007	0.026	8.880	-1.273	-1.273	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.053	0.024	12.517	-0.488	-0.488	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.051	-0.023	8.109	-0.304	-0.304	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.123	-0.065	8.380	-1.693	-1.693	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.044	-0.038	11.405	-0.173	-0.173	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.040	-0.017	15.175	0.195	0.195	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.005	0.005	15.731	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.007	0.002	18.934	0.086	0.086	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.028	-0.016	19.565	0.008	0.008	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.049	0.033	22.837	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.028	-0.022	23.845	0.087	0.087	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.789	-0.863	26.348	0.484	0.484	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.048	-0.046	28.550	0.043	0.043	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.044	-0.047	30.760	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.060	0.035	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.916	0.932	33.276	-0.312	-0.312	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.004	0.004	31.283	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.053	0.040	25.870	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	MET	0	-0.022	-0.018	30.537	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.088	-0.041	33.724	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.002	0.011	25.174	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.060	-0.031	31.142	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.918	-0.966	27.952	0.417	0.417	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.002	0.003	25.104	0.042	0.042	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.036	-0.011	20.088	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.010	-0.003	22.935	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.009	-0.013	22.922	0.049	0.049	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.022	0.027	24.599	0.042	0.042	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-1.013	-1.007	27.653	0.621	0.621	0.000	0.000	0.000	0.000
159	A	161	CYS	0	-0.133	-0.107	26.249	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.006	0.001	28.563	0.070	0.070	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.041	-0.042	25.826	0.049	0.049	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.977	-0.983	28.498	0.343	0.343	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.053	-0.030	26.364	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.764	-0.858	29.907	0.269	0.269	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.043	-0.037	29.350	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.039	0.021	27.592	0.026	0.026	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.011	-0.011	23.671	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.041	0.037	22.529	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.005	0.016	16.543	0.043	0.043	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.000	-0.015	18.533	-0.205	-0.205	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.009	-0.025	15.072	-0.267	-0.267	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.030	-0.024	7.449	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.008	0.005	13.077	-0.279	-0.279	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.013	0.002	12.336	0.348	0.348	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.021	-0.005	15.163	-0.308	-0.308	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.956	-0.985	18.489	1.164	1.164	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.898	-0.952	20.733	1.579	1.579	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.027	-0.010	17.176	0.075	0.075	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.835	0.912	16.610	-1.271	-1.271	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.030	0.020	13.395	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	183	TYR	0	0.008	-0.014	15.173	-0.231	-0.231	0.000	0.000	0.000	0.000
182	A	184	TRP	0	0.012	-0.007	12.220	0.007	0.007	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.031	-0.031	17.038	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.006	0.002	19.079	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.842	0.920	21.779	0.291	0.291	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.045	0.031	24.695	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.014	-0.026	27.954	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	190	TRP	0	-0.015	0.000	31.263	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.038	0.022	33.382	0.011	0.011	0.000	0.000	0.000	0.000
190	A	192	PRO	0	-0.019	-0.030	31.976	0.027	0.027	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.059	-0.032	33.049	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.009	0.019	27.829	0.013	0.013	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.040	0.028	29.374	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.737	-0.822	24.349	0.555	0.555	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.066	-0.049	27.388	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.002	0.001	29.424	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.056	-0.038	23.338	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.015	0.008	24.152	0.023	0.023	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.777	0.869	20.197	-0.791	-0.791	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.021	0.023	20.547	0.044	0.044	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.848	-0.924	19.034	1.777	1.777	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.769	0.874	9.790	-4.268	-4.268	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.875	-0.922	11.456	4.820	4.820	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.016	0.011	14.664	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.003	-0.015	18.360	0.071	0.071	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.030	-0.009	20.832	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.008	-0.013	20.199	0.086	0.086	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.069	0.032	19.682	0.063	0.063	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.034	0.021	18.985	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.003	-0.005	19.611	-0.148	-0.148	0.000	0.000	0.000	0.000
211	A	213	CYS	0	-0.005	0.029	22.197	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.102	0.038	23.266	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.062	-0.011	18.574	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.012	-0.005	17.230	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	217	MET	0	-0.092	-0.015	19.049	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.912	-0.959	22.282	0.168	0.168	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.005	0.009	18.791	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.000	0.004	20.199	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	221	TYR	0	0.001	-0.011	14.640	0.064	0.064	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.003	0.022	19.982	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.019	-0.009	18.618	-0.195	-0.195	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.871	0.928	19.546	1.289	1.289	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.104	-0.063	18.656	-0.236	-0.236	0.000	0.000	0.000	0.000
224	A	226	TYR	-1	-0.910	-0.940	20.885	-1.424	-1.424	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)