FMO DATABASE

FMODB ID: Y1962

Calculation Name: 3QTT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | beta-alanine | magnesium ion

Ligand 3-letter code: ANP | BAL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QTT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NF57

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3592559.899148
FMO2-HF: Nuclear repulsion	3489891.927051
FMO2-HF: Total energy	-102667.972098
FMO2-MP2: Total energy	-102972.072395

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:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-5.194	-2.205	0.184	-1.663	-1.51	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.911

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	ILE	0	-0.040	-0.014	2.819	-14.239	-11.463	0.186	-1.653	-1.310	-0.013
4	A	6	ILE	0	0.034	0.011	5.307	4.415	4.474	-0.001	-0.005	-0.053	0.000
86	A	88	ASP	-1	-0.883	-0.935	4.808	-39.632	-39.478	-0.001	-0.005	-0.147	0.000
5	A	7	ALA	0	-0.054	-0.029	8.148	1.204	1.204	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.819	-0.913	11.631	-21.857	-21.857	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.010	0.002	14.235	1.832	1.832	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.018	0.001	15.916	-1.092	-1.092	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.928	0.974	17.927	13.984	13.984	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.038	0.021	11.248	1.196	1.196	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.062	0.027	13.341	-0.736	-0.736	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.006	-0.006	14.591	-0.688	-0.688	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.067	-0.019	14.202	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.046	0.036	9.417	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.835	0.897	12.858	17.654	17.654	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.051	-0.040	15.441	0.807	0.807	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.003	-0.001	13.283	0.823	0.823	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.044	-0.002	11.742	-0.257	-0.257	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.010	0.008	15.693	1.219	1.219	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.952	0.947	18.737	12.309	12.309	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.010	0.000	20.529	0.028	0.028	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.000	0.020	13.054	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.815	0.906	17.315	16.064	16.064	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.018	0.006	14.740	-1.088	-1.088	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.020	0.013	15.197	1.371	1.371	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.012	-0.023	15.383	-1.163	-1.163	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.027	0.000	15.887	1.245	1.245	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.010	0.021	17.125	-0.884	-0.884	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.048	-0.047	17.098	0.547	0.547	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.040	-0.012	19.554	0.126	0.126	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.048	0.028	17.356	0.156	0.156	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.032	-0.024	18.213	0.857	0.857	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.032	-0.009	14.308	1.023	1.023	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.040	0.013	18.421	0.312	0.312	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.062	0.006	19.295	-1.121	-1.121	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.032	0.024	20.534	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.051	0.035	17.810	-0.310	-0.310	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.027	0.012	15.057	-0.463	-0.463	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.056	-0.027	16.700	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.000	-0.005	19.048	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.011	0.008	12.251	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.955	0.985	14.513	16.874	16.874	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.841	0.927	15.808	13.647	13.647	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.009	0.014	15.298	0.175	0.175	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.898	0.931	8.064	31.187	31.187	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.073	-0.029	13.888	0.321	0.321	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.785	-0.874	17.042	-13.140	-13.140	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.089	-0.062	15.075	1.224	1.224	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.780	-0.872	13.379	-18.088	-18.088	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.005	0.007	10.337	-1.809	-1.809	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.043	-0.028	10.479	2.460	2.460	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.007	0.003	10.727	-2.469	-2.469	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.004	-0.005	12.294	1.965	1.965	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.009	0.007	13.436	-0.914	-0.914	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.026	0.009	13.557	0.529	0.529	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.040	0.009	16.811	0.159	0.159	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.008	0.010	20.187	0.459	0.459	0.000	0.000	0.000	0.000
58	A	60	ASN	0	0.040	0.007	23.289	0.372	0.372	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.056	0.034	25.721	0.319	0.319	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.013	-0.010	28.970	0.350	0.350	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.009	0.031	26.838	0.227	0.227	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.034	-0.018	26.891	0.051	0.051	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.046	0.034	32.224	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.023	0.008	34.812	0.210	0.210	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.078	0.039	34.155	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.023	0.004	33.638	-0.203	-0.203	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.813	-0.885	31.428	-10.494	-10.494	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.007	-0.012	26.131	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.006	0.000	28.726	-0.231	-0.231	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.032	-0.003	29.512	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.010	0.004	22.910	0.147	0.147	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.005	0.018	23.771	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.009	-0.014	20.793	-0.191	-0.191	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.020	0.000	17.421	0.800	0.800	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.053	0.043	13.397	-0.695	-0.695	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.049	0.015	12.900	-2.791	-2.791	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.005	0.002	12.635	-0.683	-0.683	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.771	-0.888	13.066	-19.534	-19.534	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.023	0.008	7.739	-1.178	-1.178	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.024	0.007	8.296	-5.236	-5.236	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.003	0.009	9.767	-0.630	-0.630	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.010	-0.003	9.281	-0.331	-0.331	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.001	-0.002	5.293	-1.642	-1.642	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.054	-0.028	5.990	-0.592	-0.592	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.080	-0.042	8.680	2.937	2.937	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.047	-0.019	6.146	1.821	1.821	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.806	-0.898	5.917	-40.899	-40.899	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.039	-0.030	6.490	-4.775	-4.775	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.015	0.018	8.492	3.424	3.424	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.038	-0.030	10.347	0.030	0.030	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.027	-0.035	13.432	1.434	1.434	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.004	0.021	15.025	0.252	0.252	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.026	-0.019	18.182	0.617	0.617	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.904	-0.983	21.230	-11.189	-11.189	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.871	0.927	24.435	11.200	11.200	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.812	-0.888	19.949	-15.400	-15.400	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.015	0.000	20.919	0.174	0.174	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.056	-0.042	24.560	0.591	0.591	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.026	0.038	26.805	0.193	0.193	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.862	-0.928	28.677	-9.798	-9.798	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.046	0.024	31.037	0.340	0.340	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.030	-0.036	32.171	-0.219	-0.219	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.010	0.005	33.264	0.299	0.299	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.014	0.000	34.086	0.240	0.240	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.871	0.937	33.541	8.429	8.429	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.012	0.002	32.776	0.220	0.220	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.816	-0.899	35.493	-8.541	-8.541	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.045	-0.017	36.916	0.164	0.164	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.951	0.963	39.290	7.614	7.614	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.039	0.015	39.118	0.036	0.036	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.776	-0.873	42.901	-7.057	-7.057	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.026	-0.024	38.407	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.034	-0.021	39.122	-0.244	-0.244	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.009	-0.005	40.071	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.014	0.006	41.735	0.053	0.053	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.057	-0.022	39.513	-0.215	-0.215	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.659	-0.792	34.963	-8.915	-8.915	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.021	-0.001	38.143	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.934	0.977	39.343	7.479	7.479	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.045	-0.020	39.621	0.124	0.124	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.828	0.928	31.359	9.734	9.734	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.080	0.035	37.872	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.035	0.017	37.668	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	127	HIS	0	-0.081	-0.036	30.268	-0.270	-0.270	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.028	-0.011	32.825	-0.318	-0.318	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.001	-0.003	33.475	-0.279	-0.279	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.045	0.033	31.897	-0.191	-0.191	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.045	0.000	28.321	-0.444	-0.444	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.038	-0.001	28.654	-0.409	-0.409	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.002	-0.007	29.896	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.029	-0.010	24.168	-0.298	-0.298	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.004	-0.004	25.045	-0.579	-0.579	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.045	0.027	25.432	-0.403	-0.403	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.863	0.930	24.945	11.155	11.155	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.014	0.001	19.651	-0.554	-0.554	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.012	0.021	21.204	-0.806	-0.806	0.000	0.000	0.000	0.000
138	A	140	GLN	0	0.007	0.004	23.020	-0.444	-0.444	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.055	-0.016	18.542	-0.148	-0.148	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.019	-0.049	16.983	-0.435	-0.435	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.891	0.973	18.576	14.544	14.544	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.029	0.037	18.739	-0.287	-0.287	0.000	0.000	0.000	0.000
143	A	145	ASN	0	0.063	0.043	19.563	0.210	0.210	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.023	-0.023	19.708	1.511	1.511	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.014	0.012	19.955	-0.815	-0.815	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.037	-0.037	18.773	0.434	0.434	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.020	0.000	21.687	-0.181	-0.181	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.038	0.019	24.360	0.054	0.054	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.830	-0.928	25.913	-9.620	-9.620	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.934	0.989	27.602	11.094	11.094	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.902	-0.950	27.950	-10.916	-10.916	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.040	0.013	30.753	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.012	-0.022	33.060	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	156	GLN	0	0.024	0.012	27.181	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.003	-0.001	28.407	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.055	-0.029	30.650	0.038	0.038	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.001	0.000	33.542	0.080	0.080	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.026	0.010	27.086	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.929	0.965	30.524	9.997	9.997	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.076	-0.038	32.156	0.067	0.067	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.015	-0.002	29.307	0.076	0.076	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.003	-0.012	27.863	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.920	0.976	30.921	8.599	8.599	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.831	-0.905	34.282	-8.437	-8.437	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.062	-0.039	32.148	0.145	0.145	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.038	-0.013	32.254	-0.209	-0.209	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.001	0.012	26.641	-0.243	-0.243	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.027	-0.018	25.605	0.403	0.403	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.038	-0.028	23.046	-0.465	-0.465	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.932	0.974	24.608	12.564	12.564	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.007	0.005	24.362	-0.507	-0.507	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.070	-0.031	22.630	0.504	0.504	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.019	-0.013	24.826	-0.208	-0.208	0.000	0.000	0.000	0.000
174	A	176	CYS	0	-0.010	0.007	22.723	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.060	0.030	25.249	0.149	0.149	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.026	-0.019	26.378	-0.525	-0.525	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.028	-0.004	23.083	0.061	0.061	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.806	0.861	26.524	9.727	9.727	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.023	0.015	27.712	-0.302	-0.302	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.025	0.005	29.551	0.227	0.227	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.006	0.012	32.492	0.169	0.169	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.100	0.055	33.601	0.319	0.319	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.009	0.009	31.909	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.024	-0.001	29.941	-0.377	-0.377	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.016	-0.011	23.952	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.013	-0.023	26.365	-0.247	-0.247	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.017	-0.014	22.061	0.158	0.158	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.853	0.896	24.901	10.796	10.796	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.024	-0.005	27.712	0.432	0.432	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.815	0.914	21.233	14.494	14.494	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.030	-0.018	27.277	-0.195	-0.195	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.056	-0.001	30.251	0.289	0.289	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.014	-0.002	32.645	-0.208	-0.208	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.065	0.019	35.181	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.015	-0.019	36.140	0.083	0.083	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.825	-0.909	35.918	-8.394	-8.394	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.014	-0.013	32.185	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.858	-0.922	35.665	-7.696	-7.696	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.014	-0.006	39.199	0.100	0.100	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.018	-0.018	35.652	0.073	0.073	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.005	0.000	35.096	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.983	1.003	38.206	7.415	7.415	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.037	-0.015	39.650	0.125	0.125	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.043	-0.076	35.572	0.029	0.029	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.962	-0.990	39.276	-7.654	-7.654	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.031	-0.005	41.907	0.126	0.126	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.053	-0.035	39.192	0.056	0.056	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.895	0.942	37.942	8.107	8.107	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.049	-0.009	41.475	0.026	0.026	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.808	-0.899	45.090	-6.525	-6.525	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.814	-0.885	46.235	-6.391	-6.391	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.030	-0.036	42.316	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.073	-0.047	47.745	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.064	0.023	51.425	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.037	0.005	46.657	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.928	-0.934	49.531	-5.940	-5.940	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.887	-0.951	51.984	-6.114	-6.114	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.004	0.007	44.659	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.028	-0.038	47.480	-0.174	-0.174	0.000	0.000	0.000	0.000
220	A	222	ASN	0	-0.023	-0.012	48.504	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.867	0.950	48.134	6.375	6.375	0.000	0.000	0.000	0.000
222	A	224	ILE	0	0.031	0.025	42.902	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	225	ASN	0	0.029	0.018	45.633	-0.232	-0.232	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.069	-0.032	47.573	0.032	0.032	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.050	-0.040	44.092	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.010	0.008	44.703	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.058	-0.023	41.664	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.937	0.970	42.538	7.322	7.322	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.019	0.007	42.281	-0.267	-0.267	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.018	-0.003	39.919	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.060	-0.076	37.928	0.161	0.161	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.062	0.034	42.586	-0.200	-0.200	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.024	-0.015	43.375	0.110	0.110	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.932	0.970	43.403	6.583	6.583	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.006	0.002	41.219	0.127	0.127	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.023	-0.017	42.405	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.007	-0.017	42.158	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.822	0.913	34.139	8.980	8.980	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.010	0.025	40.284	0.181	0.181	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.014	-0.025	36.058	-0.333	-0.333	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.033	0.010	38.404	0.270	0.270	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.004	0.007	37.781	-0.326	-0.326	0.000	0.000	0.000	0.000
243	A	245	PHE	0	0.036	0.015	36.345	0.277	0.277	0.000	0.000	0.000	0.000
244	A	246	TYR	0	-0.017	-0.009	37.573	-0.289	-0.289	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.050	0.037	36.713	0.230	0.230	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.061	0.043	37.564	-0.229	-0.229	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.875	0.925	34.567	9.255	9.255	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.020	-0.009	32.295	-0.183	-0.183	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.737	0.837	34.289	9.010	9.010	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.041	-0.021	31.753	-0.433	-0.433	0.000	0.000	0.000	0.000
251	A	253	ILE	0	-0.004	-0.003	32.278	0.262	0.262	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.749	-0.831	33.124	-9.807	-9.807	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.073	-0.038	32.780	0.370	0.370	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.037	0.024	34.502	-0.319	-0.319	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.000	0.002	36.604	0.190	0.190	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.884	0.931	39.346	6.756	6.756	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.895	-0.938	42.530	-7.014	-7.014	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.039	-0.018	37.279	0.017	0.017	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.006	0.017	37.222	-0.279	-0.279	0.000	0.000	0.000	0.000
260	A	262	PRO	0	-0.090	-0.031	35.938	0.171	0.171	0.000	0.000	0.000	0.000
261	A	263	SER	-1	-0.884	-0.955	33.526	-8.905	-8.905	0.000	0.000	0.000	0.000

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