FMO DATABASE

FMODB ID: 74L8K

Calculation Name: 1XU4-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | magnesium ion | potassium ion

Ligand 3-letter code: ANP | MG | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XU4

Chain ID: A

ChEMBL ID:

UniProt ID: O73948

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4563178.101858
FMO2-HF: Nuclear repulsion	4440251.888661
FMO2-HF: Total energy	-122926.213197
FMO2-MP2: Total energy	-123281.630863

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-301.588	-288.829	23.265	-15.346	-20.672	-0.149

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.894

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	7	ASP	-1	-0.864	-0.913	1.770	-102.377	-100.256	11.556	-7.868	-5.809	-0.090
4	A	8	LEU	0	0.007	0.027	2.639	9.267	10.386	0.577	-0.337	-1.358	-0.001
7	A	11	VAL	0	-0.018	-0.004	2.594	1.710	2.433	0.239	-0.192	-0.770	0.000
12	A	16	ALA	0	0.004	-0.009	2.325	-2.079	-1.516	1.558	-0.592	-1.529	0.000
13	A	17	GLU	-1	-0.945	-0.965	2.986	-26.187	-25.597	0.231	0.109	-0.930	-0.007
15	A	19	LEU	0	-0.037	-0.015	2.502	0.108	1.134	0.978	-0.428	-1.575	-0.002
16	A	20	VAL	0	-0.038	-0.027	2.567	-0.334	0.240	0.703	-0.227	-1.049	-0.002
17	A	21	GLU	-1	-0.947	-0.957	4.720	-19.374	-19.367	-0.001	-0.010	0.004	0.000
20	A	24	TYR	0	-0.112	-0.097	4.560	0.385	0.488	-0.001	-0.013	-0.088	0.000
21	A	25	ILE	0	0.037	0.003	2.585	-11.095	-8.496	0.945	-1.417	-2.126	-0.014
22	A	26	ASP	-1	-0.821	-0.906	2.712	-42.406	-40.649	0.593	-1.015	-1.334	-0.015
23	A	27	PHE	0	0.000	-0.011	2.012	-5.890	-4.480	4.683	-3.063	-3.030	-0.017
26	A	30	ILE	0	-0.005	-0.002	2.405	1.327	1.494	1.204	-0.293	-1.078	-0.001
5	A	9	PRO	0	-0.010	-0.002	5.621	2.075	2.075	0.000	0.000	0.000	0.000
6	A	10	GLY	0	-0.015	-0.022	8.997	1.089	1.089	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.040	0.026	6.082	-2.944	-2.944	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.019	-0.011	5.975	-2.748	-2.748	0.000	0.000	0.000	0.000
10	A	14	SER	0	0.069	0.036	6.211	-1.407	-1.407	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.008	-0.001	5.673	1.367	1.367	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.858	0.936	5.518	23.613	23.613	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.039	-0.013	7.072	1.759	1.759	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.046	0.030	7.278	1.048	1.048	0.000	0.000	0.000	0.000
24	A	28	MET	0	0.080	0.044	5.456	2.310	2.310	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.783	0.896	6.464	26.126	26.126	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.000	-0.002	6.558	2.582	2.582	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.063	-0.054	9.404	2.698	2.698	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.002	0.024	9.281	1.382	1.382	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.113	-0.087	11.246	0.853	0.853	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.011	-0.024	12.398	-0.855	-0.855	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.000	0.008	13.947	-0.262	-0.262	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.718	-0.804	11.090	-19.684	-19.684	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.020	0.000	7.476	-0.923	-0.923	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.098	-0.058	10.922	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.908	-0.942	13.680	-15.165	-15.165	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.049	-0.010	7.511	0.191	0.191	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.856	-0.957	11.382	-19.571	-19.571	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.017	-0.006	13.194	0.364	0.364	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.046	-0.011	7.204	-1.077	-1.077	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.021	0.006	11.742	0.850	0.850	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.849	-0.936	13.346	-15.417	-15.417	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.826	0.886	14.753	17.985	17.985	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.021	0.002	10.302	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.081	0.040	9.975	-1.793	-1.793	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.012	-0.004	10.535	-0.992	-0.992	0.000	0.000	0.000	0.000
47	A	51	LYS	0	-0.013	0.020	11.453	0.441	0.441	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.045	0.030	6.151	-1.527	-1.527	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.011	0.015	7.397	-1.798	-1.798	0.000	0.000	0.000	0.000
50	A	54	MET	0	-0.058	-0.031	9.513	0.312	0.312	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.014	-0.008	9.039	0.487	0.487	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.024	0.014	5.909	-1.005	-1.005	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.884	0.933	7.536	20.739	20.739	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.986	-0.969	11.253	-21.162	-21.162	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.002	-0.012	5.994	0.021	0.021	0.000	0.000	0.000	0.000
56	A	60	CYS	0	-0.071	-0.024	9.196	-1.372	-1.372	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.820	-0.903	11.267	-15.993	-15.993	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.018	-0.008	12.115	1.632	1.632	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.022	-0.015	15.352	0.338	0.338	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.073	-0.050	18.544	0.342	0.342	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.884	0.961	18.353	16.088	16.088	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.042	-0.031	23.522	0.652	0.652	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.029	0.009	27.228	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.023	-0.002	27.322	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.819	-0.906	23.293	-13.388	-13.388	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.044	-0.012	24.114	-0.333	-0.333	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.018	-0.008	26.104	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.890	0.959	23.624	11.858	11.858	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.100	0.053	18.973	-0.521	-0.521	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.797	0.885	22.583	11.026	11.026	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.029	-0.036	25.085	0.347	0.347	0.000	0.000	0.000	0.000
72	A	76	THR	0	0.012	0.006	19.531	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.044	-0.004	21.761	-0.277	-0.277	0.000	0.000	0.000	0.000
74	A	78	TRP	0	-0.049	-0.019	21.036	0.818	0.818	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.855	0.911	25.412	10.193	10.193	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.024	0.002	27.567	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.028	-0.025	29.502	0.303	0.303	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.040	-0.068	33.134	0.004	0.004	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.010	-0.003	35.389	0.083	0.083	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.076	-0.043	38.193	0.245	0.245	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.037	-0.016	39.435	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.888	-0.938	41.090	-6.849	-6.849	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.023	-0.019	37.020	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.682	-0.794	35.492	-8.974	-8.974	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.056	-0.014	36.648	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.028	-0.024	38.622	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.035	-0.013	32.738	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	92	GLY	0	-0.006	0.005	33.665	-0.265	-0.265	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.032	-0.023	33.741	-0.251	-0.251	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.024	0.013	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.046	-0.035	29.326	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.751	-0.857	26.673	-10.868	-10.868	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.014	-0.011	21.632	0.222	0.222	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.045	-0.033	19.229	0.242	0.242	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.008	-0.013	21.612	0.632	0.632	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.005	0.011	24.393	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.007	-0.019	26.591	0.378	0.378	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.773	-0.859	30.133	-8.672	-8.672	0.000	0.000	0.000	0.000
99	A	103	PHE	0	0.016	0.008	32.686	0.336	0.336	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.017	0.009	35.861	0.012	0.012	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.055	0.014	38.469	0.131	0.131	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.016	0.022	42.042	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	107	PHE	0	0.083	0.037	43.711	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.038	0.004	44.143	0.132	0.132	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.045	-0.046	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.067	0.030	41.231	0.008	0.008	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.872	0.949	36.940	7.567	7.567	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.039	0.008	35.771	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	113	GLN	0	-0.010	0.008	36.004	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.077	0.037	33.901	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.024	0.025	31.765	-0.302	-0.302	0.000	0.000	0.000	0.000
112	A	116	HIS	0	0.009	0.005	31.897	-0.204	-0.204	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.054	0.015	33.669	0.095	0.095	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.001	-0.008	29.956	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	119	CYS	0	-0.040	-0.028	29.021	-0.360	-0.360	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.000	0.004	29.877	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.016	-0.037	31.975	0.018	0.018	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.016	-0.002	24.227	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	123	GLN	0	-0.039	-0.037	25.811	-0.350	-0.350	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.011	0.013	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.001	-0.012	28.662	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.945	-0.965	29.849	-8.964	-8.964	0.000	0.000	0.000	0.000
123	A	127	PHE	0	-0.088	-0.040	31.898	0.267	0.267	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.005	0.014	24.941	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.025	-0.012	28.825	0.037	0.037	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.008	-0.023	24.931	-0.405	-0.405	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.864	-0.924	26.323	-11.258	-11.258	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.931	-0.981	24.737	-11.721	-11.721	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-1.019	-0.996	23.521	-12.650	-12.650	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.095	-0.042	22.036	-0.555	-0.555	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.008	0.010	20.598	-0.742	-0.742	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.022	0.018	18.048	0.426	0.426	0.000	0.000	0.000	0.000
133	A	137	LYS	1	1.007	0.971	20.572	11.561	11.561	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.021	-0.009	18.486	0.234	0.234	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.845	-0.916	16.495	-17.498	-17.498	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.020	0.021	18.204	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.015	0.006	20.203	0.718	0.718	0.000	0.000	0.000	0.000
138	A	142	GLN	0	-0.056	-0.029	20.694	-0.351	-0.351	0.000	0.000	0.000	0.000
139	A	143	PRO	0	0.032	0.047	21.406	-0.479	-0.479	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.900	0.940	20.371	13.969	13.969	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.017	0.007	22.466	-0.248	-0.248	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.010	0.007	21.014	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	147	TYR	0	0.008	-0.034	24.319	0.259	0.259	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.001	0.002	23.673	0.143	0.143	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.783	-0.881	27.984	-8.476	-8.476	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.005	-0.028	31.440	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.852	-0.904	32.998	-7.794	-7.794	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.043	-0.013	35.619	0.228	0.228	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.057	-0.039	36.320	0.181	0.181	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.042	0.024	31.868	0.100	0.100	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.788	0.881	35.319	7.957	7.957	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.070	0.035	34.664	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.847	-0.936	36.461	-7.676	-7.676	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.751	0.865	38.607	7.509	7.509	0.000	0.000	0.000	0.000
155	A	159	ILE	0	0.037	0.023	33.121	0.036	0.036	0.000	0.000	0.000	0.000
156	A	160	MET	0	-0.014	0.007	36.370	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.031	0.000	38.454	0.008	0.008	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.043	-0.019	37.550	0.036	0.036	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.005	0.017	35.825	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.919	-0.947	37.445	-7.354	-7.354	0.000	0.000	0.000	0.000
161	A	165	HIS	0	-0.033	-0.025	40.855	0.077	0.077	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.039	-0.005	37.241	0.086	0.086	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.029	-0.004	38.493	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.057	-0.029	33.385	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.807	-0.889	35.077	-8.641	-8.641	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.044	-0.007	34.673	-0.234	-0.234	0.000	0.000	0.000	0.000
167	A	171	GLN	0	-0.087	-0.059	32.034	0.109	0.109	0.000	0.000	0.000	0.000
168	A	172	THR	0	0.010	-0.022	30.259	-0.341	-0.341	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.006	0.008	29.759	-0.393	-0.393	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.073	-0.022	29.536	-0.271	-0.271	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.847	-0.911	27.953	-10.332	-10.332	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.071	-0.026	25.069	-1.085	-1.085	0.000	0.000	0.000	0.000
173	A	177	THR	0	-0.018	-0.018	25.303	-0.297	-0.297	0.000	0.000	0.000	0.000
174	A	178	PHE	0	0.029	0.026	20.638	0.346	0.346	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.026	-0.016	25.266	0.162	0.162	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.010	0.006	25.109	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.840	0.926	27.255	8.795	8.795	0.000	0.000	0.000	0.000
178	A	182	ALA	0	0.010	0.011	28.886	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.010	-0.032	30.524	0.294	0.294	0.000	0.000	0.000	0.000
180	A	184	ASN	0	-0.004	-0.006	30.360	0.029	0.029	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.022	-0.072	29.817	-0.328	-0.328	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.839	-0.907	27.024	-10.142	-10.142	0.000	0.000	0.000	0.000
183	A	187	MET	0	-0.028	-0.007	25.672	-0.260	-0.260	0.000	0.000	0.000	0.000
184	A	188	GLN	0	0.011	0.006	25.685	-0.465	-0.465	0.000	0.000	0.000	0.000
185	A	189	MET	0	-0.049	-0.016	23.531	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.042	0.032	20.038	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	191	PHE	0	-0.045	-0.042	20.788	-0.416	-0.416	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.011	0.003	21.101	-0.350	-0.350	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.922	-0.971	17.831	-13.831	-13.831	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.944	0.972	16.378	13.033	13.033	0.000	0.000	0.000	0.000
191	A	195	ILE	0	-0.017	-0.003	17.045	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.818	-0.898	11.651	-21.881	-21.881	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.891	-0.945	12.456	-19.631	-19.631	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.013	-0.001	13.761	-0.317	-0.317	0.000	0.000	0.000	0.000
195	A	199	ILE	0	-0.001	0.007	11.484	0.052	0.052	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.074	-0.024	8.583	-0.932	-0.932	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.994	-0.997	10.677	-17.273	-17.273	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.025	-0.008	12.783	0.795	0.795	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.083	-0.054	14.068	1.587	1.587	0.000	0.000	0.000	0.000
200	A	204	ASN	0	0.008	-0.009	16.229	-0.930	-0.930	0.000	0.000	0.000	0.000
201	A	205	ILE	0	-0.027	-0.019	17.274	1.026	1.026	0.000	0.000	0.000	0.000
202	A	206	LYS	1	0.853	0.921	16.843	16.461	16.461	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.012	0.006	21.170	0.456	0.456	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.008	0.009	20.780	-0.152	-0.152	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.015	0.009	23.989	0.366	0.366	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.018	0.002	24.820	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.753	-0.814	28.833	-8.362	-8.362	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.023	-0.002	32.576	0.019	0.019	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.054	0.023	28.412	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.021	-0.045	31.365	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.078	-0.067	34.030	0.092	0.092	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.023	0.024	31.591	0.245	0.245	0.000	0.000	0.000	0.000
213	A	217	PHE	0	0.079	0.026	28.206	0.301	0.301	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.819	0.907	34.446	7.468	7.468	0.000	0.000	0.000	0.000
215	A	219	ASN	0	-0.020	-0.014	37.792	0.334	0.334	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.765	-0.842	33.177	-8.753	-8.753	0.000	0.000	0.000	0.000
217	A	221	TYR	0	-0.102	-0.065	32.776	0.091	0.091	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.003	0.015	38.294	0.065	0.065	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.006	0.006	41.902	0.127	0.127	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.950	0.935	41.634	6.552	6.552	0.000	0.000	0.000	0.000
221	A	225	GLY	0	0.013	0.013	42.115	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.933	0.970	36.977	7.729	7.729	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.009	0.009	37.233	-0.212	-0.212	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.036	0.012	35.654	-0.177	-0.177	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.857	-0.922	31.645	-9.238	-9.238	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.869	0.967	32.157	8.005	8.005	0.000	0.000	0.000	0.000
227	A	231	GLN	0	-0.068	-0.048	32.097	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.054	0.033	28.262	-0.519	-0.519	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.840	0.914	27.720	9.207	9.207	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.007	-0.006	26.982	-0.265	-0.265	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.048	0.009	27.228	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	236	ARG	1	0.928	0.966	22.789	10.840	10.840	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.000	0.015	22.336	-0.771	-0.771	0.000	0.000	0.000	0.000
234	A	238	MET	0	0.016	0.010	23.230	-0.312	-0.312	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.003	0.008	21.341	-0.202	-0.202	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.014	-0.010	18.025	-0.694	-0.694	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.026	-0.026	19.150	-0.461	-0.461	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.054	-0.038	21.428	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.960	0.992	12.422	18.934	18.934	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.007	-0.008	15.951	-0.857	-0.857	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.024	0.002	17.172	-0.430	-0.430	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.925	-0.968	17.134	-14.965	-14.965	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.060	-0.037	11.249	-0.461	-0.461	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.012	0.007	10.365	-1.160	-1.160	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.005	0.017	14.865	1.295	1.295	0.000	0.000	0.000	0.000
246	A	250	CYS	0	-0.023	0.021	18.036	0.535	0.535	0.000	0.000	0.000	0.000
247	A	251	VAL	0	0.026	0.019	20.430	0.196	0.196	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.016	0.008	21.888	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.020	-0.003	24.774	0.454	0.454	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.011	0.002	27.825	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	255	THR	0	-0.029	-0.043	30.306	0.319	0.319	0.000	0.000	0.000	0.000
252	A	256	ASN	0	0.014	-0.015	33.629	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.048	-0.032	35.980	0.331	0.331	0.000	0.000	0.000	0.000
254	A	258	VAL	0	0.019	0.018	39.414	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	259	SER	0	-0.081	-0.053	42.341	0.069	0.069	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.030	0.004	44.852	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	LYS	0	0.008	0.031	45.843	0.089	0.089	0.000	0.000	0.000	0.000
258	A	262	PRO	0	0.037	0.015	46.669	-0.118	-0.118	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.883	-0.949	43.157	-7.033	-7.033	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.020	-0.002	46.725	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.074	0.026	41.485	0.031	0.031	0.000	0.000	0.000	0.000
262	A	266	PHE	0	-0.007	-0.020	46.694	0.024	0.024	0.000	0.000	0.000	0.000
263	A	267	GLY	0	-0.050	-0.011	49.925	0.052	0.052	0.000	0.000	0.000	0.000
264	A	268	MET	0	-0.105	-0.037	45.089	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.053	0.035	49.369	0.087	0.087	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.972	-0.985	45.763	-6.397	-6.397	0.000	0.000	0.000	0.000
267	A	271	GLN	0	-0.002	-0.003	42.329	-0.159	-0.159	0.000	0.000	0.000	0.000
268	A	272	ALA	0	0.013	0.012	37.953	0.026	0.026	0.000	0.000	0.000	0.000
269	A	273	ILE	0	-0.052	-0.016	37.128	0.040	0.040	0.000	0.000	0.000	0.000
270	A	274	GLY	0	0.053	0.030	34.744	-0.174	-0.174	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.016	-0.001	34.890	-0.099	-0.099	0.000	0.000	0.000	0.000
272	A	276	HIS	0	0.065	0.017	35.220	-0.233	-0.233	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.033	0.000	28.816	-0.120	-0.120	0.000	0.000	0.000	0.000
274	A	278	VAL	0	0.008	0.005	30.098	-0.271	-0.271	0.000	0.000	0.000	0.000
275	A	279	GLY	0	-0.015	-0.009	31.579	-0.123	-0.123	0.000	0.000	0.000	0.000
276	A	280	HIS	0	-0.007	-0.013	30.791	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	281	ALA	0	0.001	0.008	26.829	-0.238	-0.238	0.000	0.000	0.000	0.000
278	A	282	ALA	0	-0.018	0.001	27.358	-0.374	-0.374	0.000	0.000	0.000	0.000
279	A	283	THR	0	0.046	0.036	26.695	0.185	0.185	0.000	0.000	0.000	0.000
280	A	284	PHE	0	0.037	0.010	28.562	0.306	0.306	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.837	0.910	32.434	8.459	8.459	0.000	0.000	0.000	0.000
282	A	286	PHE	0	0.080	0.033	34.485	0.268	0.268	0.000	0.000	0.000	0.000
283	A	287	PHE	0	-0.031	-0.020	38.045	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	288	VAL	0	-0.027	0.000	39.715	0.112	0.112	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.774	0.839	42.309	6.654	6.654	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.830	0.914	46.101	6.345	6.345	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.058	0.037	48.459	0.073	0.073	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.896	0.935	51.224	5.498	5.498	0.000	0.000	0.000	0.000
289	A	293	GLY	0	0.035	0.019	52.654	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	294	ASP	-1	-0.769	-0.851	48.333	-6.319	-6.319	0.000	0.000	0.000	0.000
291	A	295	LYS	1	0.889	0.960	47.561	6.247	6.247	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.751	0.877	44.114	6.738	6.738	0.000	0.000	0.000	0.000
293	A	297	VAL	0	0.002	0.005	45.276	0.036	0.036	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.013	0.016	39.938	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	299	LYS	1	0.767	0.874	42.062	7.192	7.192	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.036	0.031	35.949	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	301	TYR	0	-0.108	-0.070	38.143	0.215	0.215	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.837	-0.916	35.129	-8.567	-8.567	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.014	0.016	33.488	-0.192	-0.192	0.000	0.000	0.000	0.000
300	A	304	PRO	0	0.006	0.019	29.789	0.184	0.184	0.000	0.000	0.000	0.000
301	A	305	HIS	0	-0.047	-0.030	31.286	0.020	0.020	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.025	0.006	34.175	0.158	0.158	0.000	0.000	0.000	0.000
303	A	307	PRO	0	-0.028	-0.014	37.060	0.063	0.063	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.799	-0.898	40.558	-7.454	-7.454	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.022	-0.011	41.782	0.188	0.188	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.814	-0.891	42.604	-6.666	-6.666	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.047	0.046	41.623	0.019	0.019	0.000	0.000	0.000	0.000
308	A	312	ILE	0	-0.076	-0.052	43.644	0.019	0.019	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.042	0.026	41.287	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	314	ARG	1	0.755	0.841	44.641	6.561	6.561	0.000	0.000	0.000	0.000
311	A	315	ILE	0	-0.022	-0.006	41.753	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	316	THR	0	-0.027	-0.021	44.643	0.134	0.134	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.826	-0.927	44.745	-6.724	-6.724	0.000	0.000	0.000	0.000
314	A	318	LYS	1	0.857	0.917	42.733	6.568	6.568	0.000	0.000	0.000	0.000
315	A	319	GLY	0	0.027	0.015	40.307	-0.209	-0.209	0.000	0.000	0.000	0.000
316	A	320	ILE	0	-0.082	-0.040	37.524	0.223	0.223	0.000	0.000	0.000	0.000
317	A	321	GLN	0	0.000	0.014	41.000	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	322	ASP	-2	-1.557	-1.744	43.161	-13.803	-13.803	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)