FMO DATABASE

FMODB ID: Z95KN

Calculation Name: 1H3D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | l(+)-tartaric acid

Ligand 3-letter code: AMP | TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H3D

Chain ID: A

ChEMBL ID:

UniProt ID: P60757

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3796067.854307
FMO2-HF: Nuclear repulsion	3678634.064473
FMO2-HF: Total energy	-117433.789834
FMO2-MP2: Total energy	-117768.335084

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:THR)

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

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.
-50.836	-49.102	-0.014	-0.703	-1.014	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.918

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].
3	A	7	LEU	0	0.027	0.026	3.862	-3.432	-2.325	-0.010	-0.580	-0.516
4	A	8	ARG	1	0.872	0.935	4.318	40.216	40.414	-0.001	-0.012	-0.184
45	A	49	ASP	-1	-0.828	-0.905	5.073	-38.195	-38.100	-0.001	-0.001	-0.092
199	A	203	GLU	-1	-0.825	-0.879	4.643	-49.333	-49.316	-0.001	-0.010	-0.006
202	A	206	LYS	1	0.782	0.861	4.058	58.825	59.142	-0.001	-0.100	-0.216
5	A	9	ILE	0	0.036	0.013	7.448	1.487	1.487	0.000	0.000	0.000
6	A	10	ALA	0	-0.003	0.013	11.229	0.277	0.277	0.000	0.000	0.000
7	A	11	MET	0	0.005	-0.005	13.294	0.766	0.766	0.000	0.000	0.000
8	A	12	GLN	0	0.053	0.035	16.846	-0.017	-0.017	0.000	0.000	0.000
9	A	13	LYS	1	0.878	0.938	19.111	13.476	13.476	0.000	0.000	0.000
10	A	14	SER	0	-0.045	-0.039	20.138	0.322	0.322	0.000	0.000	0.000
11	A	15	GLY	0	0.035	0.013	23.953	-0.071	-0.071	0.000	0.000	0.000
12	A	16	ARG	1	0.947	0.975	26.348	9.873	9.873	0.000	0.000	0.000
13	A	17	LEU	0	0.078	0.053	22.894	0.135	0.135	0.000	0.000	0.000
14	A	18	SER	0	-0.034	0.011	21.824	-0.314	-0.314	0.000	0.000	0.000
15	A	19	ASP	-1	-0.894	-0.952	22.411	-11.946	-11.946	0.000	0.000	0.000
16	A	20	ASP	-1	-0.822	-0.925	24.707	-11.296	-11.296	0.000	0.000	0.000
17	A	21	SER	0	-0.036	-0.032	19.416	-0.403	-0.403	0.000	0.000	0.000
18	A	22	ARG	1	0.884	0.924	20.142	11.844	11.844	0.000	0.000	0.000
19	A	23	GLU	-1	-0.865	-0.896	21.175	-11.751	-11.751	0.000	0.000	0.000
20	A	24	LEU	0	0.015	0.008	21.325	-0.063	-0.063	0.000	0.000	0.000
21	A	25	LEU	0	0.021	0.008	15.926	-0.312	-0.312	0.000	0.000	0.000
22	A	26	ALA	0	0.011	0.007	19.254	-0.180	-0.180	0.000	0.000	0.000
23	A	27	ARG	1	0.825	0.892	21.265	11.952	11.952	0.000	0.000	0.000
24	A	28	CYS	0	-0.019	0.010	19.614	0.258	0.258	0.000	0.000	0.000
25	A	29	GLY	0	-0.026	-0.011	20.414	-0.361	-0.361	0.000	0.000	0.000
26	A	30	ILE	0	-0.029	-0.014	14.858	-0.740	-0.740	0.000	0.000	0.000
27	A	31	LYS	1	0.821	0.910	16.870	16.136	16.136	0.000	0.000	0.000
28	A	32	ILE	0	0.046	0.012	14.314	-1.215	-1.215	0.000	0.000	0.000
29	A	33	ASN	0	0.034	0.018	16.499	1.320	1.320	0.000	0.000	0.000
30	A	34	LEU	0	0.024	-0.001	16.906	-0.729	-0.729	0.000	0.000	0.000
31	A	35	HIS	0	0.007	0.020	19.507	0.203	0.203	0.000	0.000	0.000
32	A	36	THR	0	0.019	0.002	17.582	0.138	0.138	0.000	0.000	0.000
33	A	37	GLN	0	0.047	0.023	20.679	-0.217	-0.217	0.000	0.000	0.000
34	A	38	ARG	1	0.903	0.974	11.616	20.553	20.553	0.000	0.000	0.000
35	A	39	LEU	0	0.060	0.018	15.304	0.159	0.159	0.000	0.000	0.000
36	A	40	ILE	0	0.025	0.026	7.397	-0.328	-0.328	0.000	0.000	0.000
37	A	41	ALA	0	-0.017	-0.005	11.649	-0.166	-0.166	0.000	0.000	0.000
38	A	42	MET	0	-0.017	-0.005	6.520	-0.033	-0.033	0.000	0.000	0.000
39	A	43	ALA	0	-0.013	-0.007	10.414	1.918	1.918	0.000	0.000	0.000
40	A	44	GLU	-1	-0.849	-0.927	11.621	-17.562	-17.562	0.000	0.000	0.000
41	A	45	ASN	0	0.010	0.001	13.610	0.296	0.296	0.000	0.000	0.000
42	A	46	MET	0	-0.004	0.013	12.397	-1.084	-1.084	0.000	0.000	0.000
43	A	47	PRO	0	0.010	-0.003	7.117	-0.639	-0.639	0.000	0.000	0.000
44	A	48	ILE	0	0.029	0.009	7.549	-3.486	-3.486	0.000	0.000	0.000
46	A	50	ILE	0	0.020	0.003	8.386	0.011	0.011	0.000	0.000	0.000
47	A	51	LEU	0	-0.021	-0.017	8.043	0.477	0.477	0.000	0.000	0.000
48	A	52	ARG	1	0.836	0.919	12.105	16.787	16.787	0.000	0.000	0.000
49	A	53	VAL	0	0.043	0.016	14.008	0.435	0.435	0.000	0.000	0.000
50	A	54	ARG	1	0.850	0.916	16.919	12.404	12.404	0.000	0.000	0.000
51	A	55	ASP	-1	-0.826	-0.941	19.126	-12.866	-12.866	0.000	0.000	0.000
52	A	56	ASP	-1	-0.812	-0.906	20.851	-12.013	-12.013	0.000	0.000	0.000
53	A	57	ASP	-1	-0.878	-0.936	17.359	-14.574	-14.574	0.000	0.000	0.000
54	A	58	ILE	0	-0.108	-0.043	15.868	-0.927	-0.927	0.000	0.000	0.000
55	A	59	PRO	0	-0.001	0.004	16.277	-0.867	-0.867	0.000	0.000	0.000
56	A	60	GLY	0	0.102	0.054	17.353	-0.489	-0.489	0.000	0.000	0.000
57	A	61	LEU	0	-0.027	-0.020	12.078	-1.011	-1.011	0.000	0.000	0.000
58	A	62	VAL	0	-0.041	-0.021	12.286	-1.789	-1.789	0.000	0.000	0.000
59	A	63	MET	0	-0.050	-0.013	14.059	-0.551	-0.551	0.000	0.000	0.000
60	A	64	ASP	-1	-0.801	-0.861	14.187	-16.813	-16.813	0.000	0.000	0.000
61	A	65	GLY	0	-0.023	-0.011	11.432	-1.076	-1.076	0.000	0.000	0.000
62	A	66	VAL	0	-0.030	-0.002	8.624	-3.239	-3.239	0.000	0.000	0.000
63	A	67	VAL	0	-0.073	-0.046	7.502	-3.646	-3.646	0.000	0.000	0.000
64	A	68	ASP	-1	-0.733	-0.846	6.485	-41.765	-41.765	0.000	0.000	0.000
65	A	69	LEU	0	0.016	0.004	9.458	2.089	2.089	0.000	0.000	0.000
66	A	70	GLY	0	0.027	0.014	12.320	-0.757	-0.757	0.000	0.000	0.000
67	A	71	ILE	0	-0.028	-0.008	15.133	0.581	0.581	0.000	0.000	0.000
68	A	72	ILE	0	0.005	0.001	18.441	0.154	0.154	0.000	0.000	0.000
69	A	73	GLY	0	0.047	0.026	21.119	0.232	0.232	0.000	0.000	0.000
70	A	74	GLU	-1	-0.727	-0.842	24.703	-11.068	-11.068	0.000	0.000	0.000
71	A	75	ASN	0	0.021	0.006	26.237	-0.223	-0.223	0.000	0.000	0.000
72	A	76	VAL	0	0.000	0.001	23.228	0.155	0.155	0.000	0.000	0.000
73	A	77	LEU	0	0.000	-0.006	20.505	-0.202	-0.202	0.000	0.000	0.000
74	A	78	GLU	-1	-0.805	-0.886	23.383	-10.752	-10.752	0.000	0.000	0.000
75	A	79	GLU	-1	-0.754	-0.874	26.537	-9.523	-9.523	0.000	0.000	0.000
76	A	80	GLU	-1	-0.786	-0.882	21.666	-12.656	-12.656	0.000	0.000	0.000
77	A	81	LEU	0	-0.036	-0.011	23.721	-0.006	-0.006	0.000	0.000	0.000
78	A	82	LEU	0	-0.066	-0.043	25.053	0.208	0.208	0.000	0.000	0.000
79	A	83	ASN	0	-0.047	-0.021	25.603	0.631	0.631	0.000	0.000	0.000
80	A	84	ARG	1	0.810	0.865	18.250	14.951	14.951	0.000	0.000	0.000
81	A	85	ARG	1	0.922	0.966	25.833	11.568	11.568	0.000	0.000	0.000
82	A	86	ALA	0	-0.048	-0.014	28.286	0.282	0.282	0.000	0.000	0.000
83	A	87	GLN	0	-0.052	-0.029	25.619	0.228	0.228	0.000	0.000	0.000
84	A	88	GLY	0	-0.027	0.000	28.812	-0.008	-0.008	0.000	0.000	0.000
85	A	89	GLU	-1	-0.901	-0.948	22.239	-13.395	-13.395	0.000	0.000	0.000
86	A	90	ASP	-1	-0.891	-0.946	24.075	-12.287	-12.287	0.000	0.000	0.000
87	A	91	PRO	0	-0.009	0.010	20.542	-0.608	-0.608	0.000	0.000	0.000
88	A	92	ARG	1	0.841	0.899	18.874	14.477	14.477	0.000	0.000	0.000
89	A	93	TYR	0	0.010	-0.008	17.454	-0.779	-0.779	0.000	0.000	0.000
90	A	94	PHE	0	0.010	0.020	15.548	1.162	1.162	0.000	0.000	0.000
91	A	95	THR	0	-0.003	-0.015	18.835	-0.425	-0.425	0.000	0.000	0.000
92	A	96	LEU	0	-0.039	-0.007	16.115	0.350	0.350	0.000	0.000	0.000
93	A	97	ARG	1	0.901	0.934	20.715	12.824	12.824	0.000	0.000	0.000
94	A	98	ARG	1	0.833	0.902	23.178	10.151	10.151	0.000	0.000	0.000
95	A	99	LEU	0	-0.022	-0.014	21.631	0.057	0.057	0.000	0.000	0.000
96	A	100	ASP	-1	-0.752	-0.856	26.241	-10.880	-10.880	0.000	0.000	0.000
97	A	101	PHE	0	0.020	0.015	22.472	0.292	0.292	0.000	0.000	0.000
98	A	102	GLY	0	0.032	-0.003	27.441	-0.148	-0.148	0.000	0.000	0.000
99	A	103	GLY	0	-0.048	-0.009	28.411	0.017	0.017	0.000	0.000	0.000
100	A	104	CYS	0	-0.072	-0.025	30.550	0.174	0.174	0.000	0.000	0.000
101	A	105	ARG	1	0.785	0.860	33.471	7.606	7.606	0.000	0.000	0.000
102	A	106	LEU	0	-0.001	0.022	33.514	0.003	0.003	0.000	0.000	0.000
103	A	107	SER	0	-0.033	-0.059	36.330	-0.013	-0.013	0.000	0.000	0.000
104	A	108	LEU	0	0.034	0.027	40.070	-0.018	-0.018	0.000	0.000	0.000
105	A	109	ALA	0	-0.009	-0.021	42.905	0.073	0.073	0.000	0.000	0.000
106	A	110	THR	0	0.039	0.018	45.329	0.001	0.001	0.000	0.000	0.000
107	A	111	PRO	0	0.039	0.015	48.797	-0.033	-0.033	0.000	0.000	0.000
108	A	112	VAL	0	-0.053	-0.029	51.563	0.023	0.023	0.000	0.000	0.000
109	A	113	ASP	-1	-0.934	-0.961	53.556	-5.457	-5.457	0.000	0.000	0.000
110	A	114	GLU	-1	-0.914	-0.945	52.564	-5.829	-5.829	0.000	0.000	0.000
111	A	115	ALA	0	0.004	0.001	54.818	-0.095	-0.095	0.000	0.000	0.000
112	A	116	TRP	0	0.017	-0.007	47.290	-0.082	-0.082	0.000	0.000	0.000
113	A	117	ASP	-1	-0.893	-0.946	53.866	-5.686	-5.686	0.000	0.000	0.000
114	A	118	GLY	0	0.018	0.018	50.265	-0.008	-0.008	0.000	0.000	0.000
115	A	119	PRO	0	-0.005	-0.016	46.160	0.055	0.055	0.000	0.000	0.000
116	A	120	LEU	0	0.024	0.017	48.297	-0.035	-0.035	0.000	0.000	0.000
117	A	121	SER	0	-0.027	-0.002	50.855	0.009	0.009	0.000	0.000	0.000
118	A	122	LEU	0	-0.009	-0.021	45.693	0.024	0.024	0.000	0.000	0.000
119	A	123	ASN	0	0.034	0.032	48.354	-0.213	-0.213	0.000	0.000	0.000
120	A	124	GLY	0	-0.038	-0.020	48.733	0.141	0.141	0.000	0.000	0.000
121	A	125	LYS	1	0.911	0.979	48.428	5.983	5.983	0.000	0.000	0.000
122	A	126	ARG	1	0.870	0.921	44.503	6.588	6.588	0.000	0.000	0.000
123	A	127	ILE	0	0.005	0.006	41.958	0.068	0.068	0.000	0.000	0.000
124	A	128	ALA	0	-0.016	-0.007	41.114	-0.133	-0.133	0.000	0.000	0.000
125	A	129	THR	0	-0.017	-0.033	36.245	-0.089	-0.089	0.000	0.000	0.000
126	A	130	SER	0	0.018	-0.015	32.663	0.021	0.021	0.000	0.000	0.000
127	A	131	TYR	0	-0.010	-0.009	28.648	-0.259	-0.259	0.000	0.000	0.000
128	A	132	PRO	0	0.024	0.011	32.270	0.212	0.212	0.000	0.000	0.000
129	A	133	HIS	0	-0.005	-0.019	30.879	0.331	0.331	0.000	0.000	0.000
130	A	134	LEU	0	-0.056	-0.020	30.019	0.148	0.148	0.000	0.000	0.000
131	A	135	LEU	0	-0.017	-0.009	33.590	0.186	0.186	0.000	0.000	0.000
132	A	136	LYS	1	0.869	0.912	36.005	8.408	8.408	0.000	0.000	0.000
133	A	137	ARG	1	0.832	0.912	30.824	9.874	9.874	0.000	0.000	0.000
134	A	138	TYR	0	-0.021	-0.030	36.417	0.144	0.144	0.000	0.000	0.000
135	A	139	LEU	0	-0.006	-0.006	38.839	0.196	0.196	0.000	0.000	0.000
136	A	140	ASP	-1	-0.824	-0.895	38.800	-7.832	-7.832	0.000	0.000	0.000
137	A	141	GLN	0	-0.060	-0.033	36.579	0.143	0.143	0.000	0.000	0.000
138	A	142	LYS	1	0.813	0.919	41.367	7.203	7.203	0.000	0.000	0.000
139	A	143	GLY	0	-0.001	0.012	44.217	0.180	0.180	0.000	0.000	0.000
140	A	144	ILE	0	-0.068	-0.029	44.909	0.161	0.161	0.000	0.000	0.000
141	A	145	SER	0	-0.025	-0.015	44.350	-0.139	-0.139	0.000	0.000	0.000
142	A	146	PHE	0	0.056	0.011	39.217	0.112	0.112	0.000	0.000	0.000
143	A	147	LYS	1	0.890	0.945	42.532	7.084	7.084	0.000	0.000	0.000
144	A	148	SER	0	0.045	0.017	38.047	0.033	0.033	0.000	0.000	0.000
145	A	149	CYS	0	-0.060	-0.020	40.687	0.107	0.107	0.000	0.000	0.000
146	A	150	LEU	0	0.042	0.033	33.538	-0.031	-0.031	0.000	0.000	0.000
147	A	151	LEU	0	0.023	0.011	37.021	0.133	0.133	0.000	0.000	0.000
148	A	152	ASN	0	-0.011	0.008	32.280	-0.167	-0.167	0.000	0.000	0.000
149	A	153	GLY	0	0.062	0.024	33.418	-0.237	-0.237	0.000	0.000	0.000
150	A	154	SER	0	-0.048	-0.022	35.951	0.169	0.169	0.000	0.000	0.000
151	A	155	VAL	0	0.040	0.034	37.436	0.200	0.200	0.000	0.000	0.000
152	A	156	GLU	-1	-0.849	-0.951	40.320	-7.433	-7.433	0.000	0.000	0.000
153	A	157	VAL	0	-0.010	-0.004	43.125	0.190	0.190	0.000	0.000	0.000
154	A	158	ALA	0	-0.014	-0.008	43.619	0.159	0.159	0.000	0.000	0.000
155	A	159	PRO	0	0.024	0.011	45.653	0.111	0.111	0.000	0.000	0.000
156	A	160	ARG	1	0.912	0.960	48.888	6.206	6.206	0.000	0.000	0.000
157	A	161	ALA	0	-0.018	0.006	47.492	0.096	0.096	0.000	0.000	0.000
158	A	162	GLY	0	0.006	0.015	49.650	0.021	0.021	0.000	0.000	0.000
159	A	163	LEU	0	-0.069	-0.038	44.368	-0.029	-0.029	0.000	0.000	0.000
160	A	164	ALA	0	-0.055	-0.048	44.803	-0.152	-0.152	0.000	0.000	0.000
161	A	165	ASP	-1	-0.832	-0.900	46.962	-6.132	-6.132	0.000	0.000	0.000
162	A	166	ALA	0	0.013	0.011	46.329	0.057	0.057	0.000	0.000	0.000
163	A	167	ILE	0	-0.030	-0.015	40.998	-0.093	-0.093	0.000	0.000	0.000
164	A	168	CYS	0	-0.052	-0.021	38.699	0.036	0.036	0.000	0.000	0.000
165	A	169	ASP	-1	-0.800	-0.886	36.047	-8.616	-8.616	0.000	0.000	0.000
166	A	170	LEU	0	-0.038	-0.030	31.410	0.043	0.043	0.000	0.000	0.000
167	A	171	VAL	0	-0.014	0.007	36.056	0.143	0.143	0.000	0.000	0.000
168	A	172	SER	0	-0.010	-0.014	37.148	-0.060	-0.060	0.000	0.000	0.000
169	A	173	THR	0	0.032	-0.005	39.093	0.110	0.110	0.000	0.000	0.000
170	A	174	GLY	0	0.048	0.031	42.125	0.163	0.163	0.000	0.000	0.000
171	A	175	ALA	0	-0.006	0.004	43.670	0.105	0.105	0.000	0.000	0.000
172	A	176	THR	0	0.020	0.007	40.673	0.170	0.170	0.000	0.000	0.000
173	A	177	LEU	0	0.028	0.025	42.593	0.092	0.092	0.000	0.000	0.000
174	A	178	GLU	0	0.023	0.017	45.430	0.136	0.136	0.000	0.000	0.000
175	A	179	ALA	0	-0.015	0.004	46.767	0.139	0.139	0.000	0.000	0.000
176	A	180	ASN	0	-0.068	-0.047	44.877	0.174	0.174	0.000	0.000	0.000
177	A	181	GLY	0	-0.016	-0.003	48.249	0.058	0.058	0.000	0.000	0.000
178	A	182	LEU	0	-0.019	-0.003	45.242	0.057	0.057	0.000	0.000	0.000
179	A	183	ARG	1	0.845	0.910	48.107	6.010	6.010	0.000	0.000	0.000
180	A	184	GLU	-1	-0.754	-0.838	41.920	-7.522	-7.522	0.000	0.000	0.000
181	A	185	VAL	0	-0.071	-0.030	45.430	0.146	0.146	0.000	0.000	0.000
182	A	186	GLU	-1	-0.767	-0.879	43.660	-6.965	-6.965	0.000	0.000	0.000
183	A	187	VAL	0	-0.067	-0.027	38.990	-0.123	-0.123	0.000	0.000	0.000
184	A	188	ILE	0	-0.014	0.000	37.184	0.009	0.009	0.000	0.000	0.000
185	A	189	TYR	0	-0.009	-0.017	29.599	-0.127	-0.127	0.000	0.000	0.000
186	A	190	ARG	1	0.918	0.950	34.399	8.132	8.132	0.000	0.000	0.000
187	A	191	SER	0	0.002	0.006	28.771	-0.248	-0.248	0.000	0.000	0.000
188	A	192	LYS	1	0.911	0.950	28.090	10.537	10.537	0.000	0.000	0.000
189	A	193	ALA	0	0.013	0.016	23.668	-0.264	-0.264	0.000	0.000	0.000
190	A	194	CYS	0	-0.077	-0.036	22.661	0.173	0.173	0.000	0.000	0.000
191	A	195	LEU	0	0.005	-0.002	16.339	-0.439	-0.439	0.000	0.000	0.000
192	A	196	ILE	0	0.020	0.004	16.567	0.419	0.419	0.000	0.000	0.000
193	A	197	GLN	0	0.006	-0.014	13.026	-0.442	-0.442	0.000	0.000	0.000
194	A	198	ARG	1	0.815	0.906	7.624	32.054	32.054	0.000	0.000	0.000
195	A	199	ASP	-1	-0.821	-0.916	13.668	-17.573	-17.573	0.000	0.000	0.000
196	A	200	GLY	0	-0.028	-0.013	12.898	-1.931	-1.931	0.000	0.000	0.000
197	A	201	GLU	-1	-0.959	-0.973	10.844	-24.071	-24.071	0.000	0.000	0.000
198	A	202	MET	0	-0.052	-0.028	9.053	-4.521	-4.521	0.000	0.000	0.000
200	A	204	GLU	-1	-0.852	-0.936	8.347	-21.657	-21.657	0.000	0.000	0.000
201	A	205	SER	0	-0.076	-0.057	6.559	0.290	0.290	0.000	0.000	0.000
203	A	207	GLN	0	0.049	0.012	8.470	0.734	0.734	0.000	0.000	0.000
204	A	208	GLN	0	0.061	0.027	11.657	0.744	0.744	0.000	0.000	0.000
205	A	209	LEU	0	-0.113	-0.058	9.858	1.798	1.798	0.000	0.000	0.000
206	A	210	ILE	0	0.010	0.003	10.884	1.306	1.306	0.000	0.000	0.000
207	A	211	ASP	-1	-0.808	-0.885	14.186	-17.538	-17.538	0.000	0.000	0.000
208	A	212	LYS	1	0.922	0.966	14.921	21.253	21.253	0.000	0.000	0.000
209	A	213	LEU	0	-0.044	-0.029	14.733	0.993	0.993	0.000	0.000	0.000
210	A	214	LEU	0	0.032	0.009	17.783	0.920	0.920	0.000	0.000	0.000
211	A	215	THR	0	0.020	0.003	20.132	0.978	0.978	0.000	0.000	0.000
212	A	216	ARG	1	0.802	0.900	19.158	16.460	16.460	0.000	0.000	0.000
213	A	217	ILE	0	0.019	-0.005	18.997	0.600	0.600	0.000	0.000	0.000
214	A	218	GLN	0	0.060	0.056	23.178	0.283	0.283	0.000	0.000	0.000
215	A	219	GLY	0	0.073	0.046	25.974	0.441	0.441	0.000	0.000	0.000
216	A	220	VAL	0	-0.079	-0.049	24.266	0.415	0.415	0.000	0.000	0.000
217	A	221	ILE	0	-0.043	-0.021	25.451	0.334	0.334	0.000	0.000	0.000
218	A	222	GLN	0	-0.010	-0.024	28.852	0.118	0.118	0.000	0.000	0.000
219	A	223	ALA	0	-0.005	0.012	30.852	0.382	0.382	0.000	0.000	0.000
220	A	224	ARG	1	0.835	0.888	26.501	11.543	11.543	0.000	0.000	0.000
221	A	225	GLU	-1	-0.951	-0.965	32.444	-9.537	-9.537	0.000	0.000	0.000
222	A	226	SER	0	0.016	0.006	34.506	0.339	0.339	0.000	0.000	0.000
223	A	227	LYS	1	0.745	0.864	36.699	8.638	8.638	0.000	0.000	0.000
224	A	228	TYR	0	0.057	0.046	39.828	0.177	0.177	0.000	0.000	0.000
225	A	229	ILE	0	0.020	0.005	41.986	0.149	0.149	0.000	0.000	0.000
226	A	230	MET	0	-0.030	-0.012	45.593	0.088	0.088	0.000	0.000	0.000
227	A	231	MET	0	0.030	0.025	48.955	0.139	0.139	0.000	0.000	0.000
228	A	232	HIS	1	0.811	0.903	52.213	5.850	5.850	0.000	0.000	0.000
229	A	233	ALA	0	0.092	0.043	55.808	-0.018	-0.018	0.000	0.000	0.000
230	A	234	PRO	0	-0.005	0.015	55.976	0.100	0.100	0.000	0.000	0.000
231	A	235	THR	0	-0.038	-0.050	59.044	0.089	0.089	0.000	0.000	0.000
232	A	236	GLU	-1	-0.886	-0.922	59.259	-5.190	-5.190	0.000	0.000	0.000
233	A	237	ARG	1	0.897	0.949	58.312	5.383	5.383	0.000	0.000	0.000
234	A	238	LEU	0	-0.037	-0.022	53.820	-0.115	-0.115	0.000	0.000	0.000
235	A	239	ASP	-1	-0.858	-0.939	53.270	-6.029	-6.029	0.000	0.000	0.000
236	A	240	GLU	0	-0.017	-0.016	52.509	-0.095	-0.095	0.000	0.000	0.000
237	A	241	VAL	0	-0.008	-0.001	50.578	-0.051	-0.051	0.000	0.000	0.000
238	A	242	ILE	0	-0.014	-0.009	47.427	-0.132	-0.132	0.000	0.000	0.000
239	A	243	ALA	0	-0.014	0.001	47.692	-0.147	-0.147	0.000	0.000	0.000
240	A	244	LEU	0	-0.040	-0.017	48.339	-0.053	-0.053	0.000	0.000	0.000
241	A	245	LEU	0	-0.006	-0.009	45.331	-0.049	-0.049	0.000	0.000	0.000
242	A	246	PRO	0	0.058	0.039	41.242	-0.008	-0.008	0.000	0.000	0.000
243	A	247	GLY	0	-0.004	-0.006	40.678	-0.221	-0.221	0.000	0.000	0.000
244	A	248	ALA	0	-0.033	-0.005	37.820	-0.169	-0.169	0.000	0.000	0.000
245	A	249	GLU	-1	-0.878	-0.944	37.689	-8.520	-8.520	0.000	0.000	0.000
246	A	250	ARG	1	0.919	0.964	39.685	6.932	6.932	0.000	0.000	0.000
247	A	251	PRO	0	-0.017	-0.016	43.542	0.003	0.003	0.000	0.000	0.000
248	A	252	THR	0	0.034	0.034	45.303	0.062	0.062	0.000	0.000	0.000
249	A	253	ILE	0	-0.030	-0.034	47.832	0.046	0.046	0.000	0.000	0.000
250	A	254	LEU	0	0.001	0.017	51.503	0.040	0.040	0.000	0.000	0.000
251	A	255	PRO	0	0.014	-0.003	54.014	0.053	0.053	0.000	0.000	0.000
252	A	256	LEU	0	0.016	0.007	57.378	0.122	0.122	0.000	0.000	0.000
253	A	257	ALA	0	-0.020	-0.024	57.275	-0.112	-0.112	0.000	0.000	0.000
254	A	258	GLY	0	0.035	0.024	57.015	0.073	0.073	0.000	0.000	0.000
255	A	259	ASP	-1	-0.857	-0.907	55.888	-5.868	-5.868	0.000	0.000	0.000
256	A	260	GLN	0	-0.036	-0.021	51.021	-0.194	-0.194	0.000	0.000	0.000
257	A	261	GLN	0	-0.039	-0.034	51.132	-0.144	-0.144	0.000	0.000	0.000
258	A	262	ARG	1	0.763	0.883	51.699	6.101	6.101	0.000	0.000	0.000
259	A	263	VAL	0	0.084	0.014	54.389	0.105	0.105	0.000	0.000	0.000
260	A	264	ALA	0	-0.040	0.001	54.231	-0.052	-0.052	0.000	0.000	0.000
261	A	265	MET	0	-0.008	0.004	49.838	-0.059	-0.059	0.000	0.000	0.000
262	A	266	HIS	1	0.867	0.924	46.504	6.701	6.701	0.000	0.000	0.000
263	A	267	MET	0	0.013	-0.002	43.767	-0.014	-0.014	0.000	0.000	0.000
264	A	268	VAL	0	0.057	0.048	37.618	0.115	0.115	0.000	0.000	0.000
265	A	269	SER	0	-0.051	-0.022	41.091	0.078	0.078	0.000	0.000	0.000
266	A	270	SER	0	0.023	-0.003	36.445	-0.149	-0.149	0.000	0.000	0.000
267	A	271	GLU	-1	-0.894	-0.943	37.241	-7.627	-7.627	0.000	0.000	0.000
268	A	272	THR	0	-0.012	-0.007	38.931	0.055	0.055	0.000	0.000	0.000
269	A	273	LEU	0	0.021	-0.002	41.147	0.119	0.119	0.000	0.000	0.000
270	A	274	PHE	0	0.022	0.016	41.341	0.071	0.071	0.000	0.000	0.000
271	A	275	TRP	0	0.027	0.004	46.361	0.122	0.122	0.000	0.000	0.000
272	A	276	GLU	-1	-0.798	-0.878	49.667	-6.310	-6.310	0.000	0.000	0.000
273	A	277	THR	0	-0.003	-0.004	46.917	0.149	0.149	0.000	0.000	0.000
274	A	278	MET	0	-0.008	-0.006	48.959	0.081	0.081	0.000	0.000	0.000
275	A	279	GLU	-1	-0.927	-0.965	51.570	-5.856	-5.856	0.000	0.000	0.000
276	A	280	LYS	1	0.876	0.936	50.931	6.417	6.417	0.000	0.000	0.000
277	A	281	LEU	0	0.053	0.015	49.833	0.120	0.120	0.000	0.000	0.000
278	A	282	LYS	1	0.911	0.960	54.281	5.591	5.591	0.000	0.000	0.000
279	A	283	ALA	0	-0.002	-0.001	57.054	0.110	0.110	0.000	0.000	0.000
280	A	284	LEU	0	-0.059	-0.035	54.730	0.102	0.102	0.000	0.000	0.000
281	A	285	GLY	0	0.020	0.014	58.519	0.065	0.065	0.000	0.000	0.000
282	A	286	ALA	0	-0.042	-0.004	54.888	0.016	0.016	0.000	0.000	0.000
283	A	287	SER	0	-0.021	-0.038	57.015	0.037	0.037	0.000	0.000	0.000
284	A	288	SER	0	-0.019	-0.019	55.460	-0.092	-0.092	0.000	0.000	0.000
285	A	289	ILE	0	0.046	0.034	49.865	-0.051	-0.051	0.000	0.000	0.000
286	A	290	LEU	0	-0.005	0.003	48.583	0.026	0.026	0.000	0.000	0.000
287	A	291	VAL	0	0.034	0.006	43.285	-0.061	-0.061	0.000	0.000	0.000
288	A	292	LEU	0	-0.021	-0.005	42.650	0.069	0.069	0.000	0.000	0.000
289	A	293	PRO	0	0.000	-0.006	38.179	-0.105	-0.105	0.000	0.000	0.000
290	A	294	ILE	0	0.005	0.003	34.281	0.109	0.109	0.000	0.000	0.000
291	A	295	GLU	-1	-0.967	-0.969	32.308	-9.552	-9.552	0.000	0.000	0.000
292	A	296	LYS	1	0.934	0.941	25.704	11.407	11.407	0.000	0.000	0.000
293	A	297	MET	0	0.002	0.013	30.691	0.390	0.390	0.000	0.000	0.000
294	A	298	MET	0	-0.086	-0.055	25.140	-0.588	-0.588	0.000	0.000	0.000
295	A	299	GLU	-2	-1.779	-1.847	29.482	-20.407	-20.407	0.000	0.000	0.000

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