FMO DATABASE

FMODB ID: GR5G1

Calculation Name: 3KD6-B-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | glycerol

Ligand 3-letter code: AMP | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KD6

Chain ID: B

ChEMBL ID:

UniProt ID: Q8KDR9

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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4521663.737141
FMO2-HF: Nuclear repulsion	4404720.609358
FMO2-HF: Total energy	-116943.127783
FMO2-MP2: Total energy	-117284.302031

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-335.779	-330.2	20.057	-12.55	-13.085	-0.113

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.916

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	4	LEU	0	-0.015	0.000	3.884	-3.193	-1.643	-0.016	-0.773	-0.761	-0.001
41	A	42	GLU	-1	-0.891	-0.950	2.136	-138.239	-139.263	19.156	-9.682	-8.450	-0.123
43	A	44	ILE	0	-0.002	0.010	4.705	-10.341	-10.266	-0.001	-0.007	-0.067	0.000
44	A	45	ARG	1	0.785	0.889	3.346	61.860	62.837	0.045	-0.338	-0.684	-0.003
117	A	118	SER	0	-0.023	-0.036	3.229	-8.420	-8.107	0.030	-0.097	-0.246	0.000
118	A	119	LYS	1	0.853	0.944	2.711	43.741	45.368	0.645	-0.779	-1.493	0.009
119	A	120	PHE	0	0.003	0.018	2.967	3.498	5.129	0.197	-0.709	-1.119	0.006
120	A	121	VAL	0	0.055	0.022	5.603	-5.046	-5.119	-0.001	-0.010	0.084	0.000
247	A	248	ALA	0	-0.026	-0.020	3.693	-1.404	-1.250	0.002	-0.027	-0.128	0.000
248	A	249	ARG	1	0.792	0.910	3.824	23.876	24.225	0.000	-0.128	-0.221	-0.001
4	A	5	VAL	0	-0.018	-0.009	6.405	3.209	3.209	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.009	0.007	10.044	0.515	0.515	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.052	0.013	13.398	0.048	0.048	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.016	-0.001	17.022	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.030	-0.010	15.927	-0.761	-0.761	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.037	-0.036	19.826	0.574	0.574	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.049	-0.008	23.470	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.818	-0.931	25.167	-12.516	-12.516	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.882	-0.939	28.254	-9.736	-9.736	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.048	-0.018	27.515	0.175	0.175	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.809	-0.896	32.070	-8.073	-8.073	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.007	-0.003	33.896	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.016	-0.016	36.625	0.173	0.173	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.034	-0.026	37.387	0.289	0.289	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.009	0.014	37.725	0.060	0.060	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.774	0.855	35.230	8.776	8.776	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.009	-0.007	30.280	0.095	0.095	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.823	-0.881	32.104	-9.219	-9.219	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.041	-0.033	30.216	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.004	0.033	26.253	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.021	0.011	20.166	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.069	0.019	22.107	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.006	0.023	21.103	-0.562	-0.562	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.002	-0.010	18.691	-0.814	-0.814	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.013	0.010	14.355	-1.527	-1.527	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.002	-0.027	14.422	-1.909	-1.909	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.036	0.025	15.846	-0.704	-0.704	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.023	-0.002	11.870	-0.577	-0.577	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.025	0.001	10.956	-1.495	-1.495	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.011	0.002	11.714	-1.134	-1.134	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.044	-0.012	14.436	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.039	0.004	8.925	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.071	-0.054	9.711	-1.685	-1.685	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.043	-0.036	10.916	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.018	0.000	9.334	0.963	0.963	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.031	-0.019	5.089	-0.163	-0.163	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.838	-0.914	6.893	-35.104	-35.104	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.017	-0.015	5.679	0.159	0.159	0.000	0.000	0.000	0.000
45	A	46	MET	0	0.017	0.023	6.597	0.995	0.995	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.002	-0.012	10.192	0.696	0.696	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.004	-0.009	12.532	0.314	0.314	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.044	-0.002	16.252	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.005	-0.002	19.559	0.104	0.104	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.039	0.009	22.045	0.195	0.195	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.016	-0.021	25.038	-0.343	-0.343	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.840	-0.898	27.388	-11.366	-11.366	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.003	-0.002	19.520	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.016	0.013	24.122	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.945	0.949	23.161	11.255	11.255	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.899	-0.942	22.333	-12.275	-12.275	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.067	0.036	21.584	-0.777	-0.777	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.003	-0.007	16.794	-0.976	-0.976	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.941	-0.975	17.639	-15.929	-15.929	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.001	0.005	18.666	-0.592	-0.592	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.021	0.009	14.327	-0.885	-0.885	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.811	0.893	14.104	17.988	17.988	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.009	0.001	15.001	-0.786	-0.786	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.878	0.948	13.430	18.023	18.023	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.019	-0.009	10.146	-0.762	-0.762	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.000	0.003	9.473	-3.609	-3.609	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.773	-0.852	7.568	-31.047	-31.047	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.052	0.014	9.700	-0.686	-0.686	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.790	0.870	8.240	31.979	31.979	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.007	0.009	11.473	1.195	1.195	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.025	-0.007	12.768	0.794	0.794	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.014	-0.009	15.659	0.038	0.038	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.022	0.005	18.930	0.043	0.043	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.023	-0.004	22.129	0.173	0.173	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.908	-0.968	25.435	-11.721	-11.721	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.949	-0.959	28.316	-10.063	-10.063	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.001	0.005	27.884	0.233	0.233	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.887	0.947	28.648	9.804	9.804	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.044	-0.019	23.323	-0.423	-0.423	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.005	0.017	23.847	0.438	0.438	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.884	0.927	25.740	10.565	10.565	0.000	0.000	0.000	0.000
82	A	83	TRP	0	-0.017	-0.005	27.579	0.008	0.008	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.046	0.035	29.316	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.015	0.008	32.167	0.063	0.063	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.822	0.905	33.110	8.244	8.244	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.012	-0.007	28.652	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.002	0.004	35.193	0.388	0.388	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.015	-0.033	37.385	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.839	-0.897	35.759	-8.894	-8.894	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.062	-0.013	33.377	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.011	-0.012	30.369	-0.648	-0.648	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.080	-0.057	31.368	-0.222	-0.222	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.928	0.945	25.918	11.648	11.648	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.872	-0.925	33.874	-8.525	-8.525	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.043	-0.019	31.502	-0.383	-0.383	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.074	-0.045	33.839	0.296	0.296	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.813	-0.898	33.994	-9.209	-9.209	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.060	-0.048	28.587	-0.437	-0.437	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.061	-0.013	30.069	0.038	0.038	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.061	0.022	26.056	-0.345	-0.345	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.091	-0.060	26.300	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.028	0.023	23.630	0.093	0.093	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.005	-0.020	18.951	-0.358	-0.358	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.046	0.000	24.129	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.937	-0.976	26.703	-10.698	-10.698	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.046	-0.017	17.056	-0.328	-0.328	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.943	-0.965	21.282	-14.255	-14.255	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.048	-0.018	16.938	-0.445	-0.445	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.047	0.031	16.224	-0.441	-0.441	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.014	0.017	10.183	-1.143	-1.143	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.005	0.016	10.278	0.750	0.750	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.063	0.013	10.573	-1.445	-1.445	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.050	-0.036	8.483	-0.880	-0.880	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.060	-0.055	6.000	-5.177	-5.177	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.878	0.969	6.909	18.585	18.585	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.787	-0.869	5.423	-50.590	-50.590	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.020	-0.008	8.638	3.220	3.220	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.014	-0.003	11.335	0.118	0.118	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.102	0.033	14.491	1.267	1.267	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.017	-0.023	16.303	0.577	0.577	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.009	0.010	18.240	0.140	0.140	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.734	-0.852	21.041	-12.318	-12.318	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.024	0.018	21.471	-0.713	-0.713	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.864	-0.940	21.501	-12.186	-12.186	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.023	-0.012	19.370	-0.413	-0.413	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.027	-0.031	17.062	-0.472	-0.472	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.023	-0.010	16.627	-0.824	-0.824	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.933	0.966	17.744	12.621	12.621	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.010	0.024	12.587	-0.547	-0.547	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.009	-0.001	12.706	-1.329	-1.329	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.860	-0.910	13.923	-16.411	-16.411	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.085	-0.056	13.854	0.247	0.247	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.056	-0.025	7.911	-1.957	-1.957	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.930	-0.969	9.873	-23.429	-23.429	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.967	-0.991	9.308	-21.749	-21.749	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.035	-0.006	7.638	-2.937	-2.937	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.838	0.918	6.316	28.189	28.189	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.036	-0.024	7.771	1.934	1.934	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.004	0.005	8.802	-2.777	-2.777	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.006	-0.003	10.920	1.815	1.815	0.000	0.000	0.000	0.000
145	A	146	CYS	0	-0.066	-0.015	13.297	-0.282	-0.282	0.000	0.000	0.000	0.000
146	A	147	ASP	0	-0.023	-0.032	16.495	0.447	0.447	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.059	0.007	19.267	0.047	0.047	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.029	0.031	22.307	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.032	0.022	25.831	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.036	0.020	28.065	0.200	0.200	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.001	-0.007	23.851	0.345	0.345	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.038	-0.014	26.949	0.101	0.101	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.949	-0.983	29.224	-9.208	-9.208	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.024	-0.004	31.212	0.267	0.267	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.773	0.867	26.971	11.601	11.601	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.044	0.032	28.104	-0.445	-0.445	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.910	-0.973	28.728	-10.099	-10.099	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.886	-0.966	25.666	-11.138	-11.138	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.037	0.016	23.019	-0.617	-0.617	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.909	0.962	23.833	9.888	9.888	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.901	0.953	23.787	11.826	11.826	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.005	0.018	18.457	-0.455	-0.455	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.025	-0.016	19.942	-0.524	-0.524	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.011	-0.007	21.200	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.755	0.848	16.622	16.289	16.289	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.010	0.012	15.667	-1.094	-1.094	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.837	-0.906	12.700	-19.523	-19.523	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.057	-0.043	13.647	0.873	0.873	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.013	0.013	16.213	-0.414	-0.414	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.001	-0.007	15.780	0.420	0.420	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.014	0.013	20.037	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.054	0.033	23.494	0.434	0.434	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.801	-0.918	26.181	-9.998	-9.998	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.028	-0.005	29.407	0.488	0.488	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.837	-0.938	25.305	-12.286	-12.286	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.003	-0.001	27.713	0.067	0.067	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.799	0.869	28.988	9.546	9.546	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.052	-0.007	30.954	0.232	0.232	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.002	0.000	26.306	0.085	0.085	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.051	-0.033	30.785	0.119	0.119	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.007	0.012	32.979	0.232	0.232	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.884	-0.949	35.379	-8.008	-8.008	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.016	-0.001	35.365	-0.235	-0.235	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.015	-0.007	35.136	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.060	0.017	30.263	-0.143	-0.143	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.020	0.012	30.422	-0.317	-0.317	0.000	0.000	0.000	0.000
187	A	188	LYS	0	-0.019	0.010	31.363	-0.231	-0.231	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.022	0.017	29.501	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.027	0.013	27.089	-0.233	-0.233	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.784	0.872	27.421	8.771	8.771	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.004	-0.005	29.069	-0.159	-0.159	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.010	0.004	24.602	-0.126	-0.126	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.802	0.877	22.449	11.998	11.998	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.892	-0.929	25.344	-9.663	-9.663	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.091	-0.037	25.647	0.081	0.081	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.008	0.002	23.003	-0.211	-0.211	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.030	-0.002	19.847	-0.291	-0.291	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.972	0.997	18.477	13.439	13.439	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.005	-0.002	17.160	0.879	0.879	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.013	0.016	19.279	-0.324	-0.324	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.023	-0.015	17.610	0.242	0.242	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.015	0.002	21.667	0.046	0.046	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.825	0.896	21.910	13.453	13.453	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.896	0.957	24.924	10.460	10.460	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.061	0.034	26.901	0.314	0.314	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.715	-0.821	25.013	-13.073	-13.073	0.000	0.000	0.000	0.000
207	A	208	HIS	0	-0.018	-0.002	27.819	0.136	0.136	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.014	0.010	26.767	0.244	0.244	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.066	-0.036	23.191	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.045	-0.017	25.190	0.311	0.311	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.027	0.018	18.858	-0.402	-0.402	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.015	-0.021	22.425	0.666	0.666	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.051	-0.008	19.715	-0.307	-0.307	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.853	-0.920	22.410	-11.719	-11.719	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.120	-0.066	21.263	0.739	0.739	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.024	0.000	24.919	0.325	0.325	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.021	-0.020	25.327	-0.311	-0.311	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.008	-0.002	21.879	0.203	0.203	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.012	-0.015	25.204	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.041	0.039	23.215	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.005	-0.005	25.360	0.060	0.060	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.022	0.009	27.140	-0.366	-0.366	0.000	0.000	0.000	0.000
223	A	224	PHE	0	0.094	0.047	27.328	0.252	0.252	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.058	-0.038	29.270	0.052	0.052	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.045	-0.020	32.052	0.338	0.338	0.000	0.000	0.000	0.000
226	A	227	GLU	0	-0.036	-0.049	26.661	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.005	-0.006	30.647	0.362	0.362	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.015	-0.005	29.706	-0.289	-0.289	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.065	-0.028	30.599	0.397	0.397	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.698	-0.845	28.150	-11.188	-11.188	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.014	-0.003	27.514	-0.435	-0.435	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.047	-0.031	24.980	-0.365	-0.365	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.058	0.027	21.886	-0.240	-0.240	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.014	0.029	20.869	-0.813	-0.813	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.017	-0.022	21.044	-0.387	-0.387	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.818	-0.892	17.933	-16.863	-16.863	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.011	-0.017	16.306	-1.254	-1.254	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.024	0.021	16.293	-0.970	-0.970	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.007	-0.007	15.237	-0.841	-0.841	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.010	0.003	12.147	-1.574	-1.574	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.026	0.015	11.330	-2.091	-2.091	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.029	-0.022	12.273	-0.929	-0.929	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.028	-0.028	7.859	-0.984	-0.984	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.038	0.015	7.437	-3.335	-3.335	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.027	-0.020	7.536	-3.164	-3.164	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.023	-0.027	8.577	-0.929	-0.929	0.000	0.000	0.000	0.000
249	A	250	CYS	0	-0.030	0.004	6.324	0.877	0.877	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.023	0.028	5.226	1.401	1.401	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.016	-0.012	6.127	2.296	2.296	0.000	0.000	0.000	0.000
252	A	253	THR	0	0.043	0.011	8.682	-1.063	-1.063	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.020	-0.020	11.330	1.409	1.409	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.717	-0.820	14.944	-13.895	-13.895	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.004	0.001	17.653	0.073	0.073	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.787	-0.881	12.696	-18.650	-18.650	0.000	0.000	0.000	0.000
257	A	258	MET	0	-0.015	0.003	13.743	-0.331	-0.331	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.850	0.908	15.382	12.846	12.846	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.904	0.943	15.523	17.620	17.620	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.033	0.029	13.247	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.025	-0.010	15.064	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.000	0.021	18.412	0.339	0.339	0.000	0.000	0.000	0.000
263	A	264	TYR	0	0.026	0.013	15.184	0.072	0.072	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.016	0.016	16.602	-0.065	-0.065	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.070	-0.061	17.226	0.567	0.567	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.020	0.017	19.269	0.484	0.484	0.000	0.000	0.000	0.000
267	A	268	MET	0	0.001	0.022	15.611	0.558	0.558	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.025	0.004	19.069	0.380	0.380	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.001	-0.010	21.491	0.607	0.607	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.001	-0.003	21.291	0.474	0.474	0.000	0.000	0.000	0.000
271	A	272	CYS	0	-0.064	-0.024	21.222	0.092	0.092	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.014	0.002	23.068	0.341	0.341	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.785	-0.879	26.414	-11.228	-11.228	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.053	-0.038	26.951	0.333	0.333	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.008	0.008	27.595	-0.153	-0.153	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.028	0.015	25.214	-0.114	-0.114	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.012	-0.009	20.146	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.030	-0.016	21.733	-0.333	-0.333	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.790	0.899	23.851	12.560	12.560	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.031	-0.059	17.799	-0.441	-0.441	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.049	-0.021	20.023	-1.168	-1.168	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.921	-0.971	22.081	-12.572	-12.572	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.078	0.000	19.427	0.052	0.052	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.827	-0.888	20.431	-14.608	-14.608	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.009	-0.029	14.887	-0.120	-0.120	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.042	-0.013	18.845	-0.137	-0.137	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.739	-0.847	22.042	-12.390	-12.390	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.016	-0.017	16.638	0.173	0.173	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.892	-0.944	19.449	-14.903	-14.903	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.872	-0.934	20.541	-11.689	-11.689	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.770	0.898	22.437	12.567	12.567	0.000	0.000	0.000	0.000
292	A	293	TYR	0	-0.007	-0.017	18.779	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.046	-0.037	21.522	0.575	0.575	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.019	-0.022	24.229	0.523	0.523	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.088	-0.052	23.015	0.319	0.319	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.091	-0.033	21.997	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-1.000	-0.997	24.710	-10.099	-10.099	0.000	0.000	0.000	0.000
298	A	299	LEU	-1	-1.001	-0.984	27.917	-10.065	-10.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)