FMO DATABASE

FMODB ID: M8K2Z

Calculation Name: 1D1D-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D1D

Chain ID: A

ChEMBL ID:

UniProt ID: O92954

Base Structure: SolutionNMR

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2293607.448606
FMO2-HF: Nuclear repulsion	2210597.503133
FMO2-HF: Total energy	-83009.945473
FMO2-MP2: Total energy	-83253.365057

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:11:TRP)

Summations of interaction energy for fragment #1(A:11:TRP)

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.
-12.081	-5.052	10.138	-6.525	-10.642	-0.049

Interaction energy analysis for fragmet #1(A:11:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.904

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	13	PRO	0	0.007	0.016	3.845	1.908	3.583	-0.016	-0.654	-1.004	-0.001
105	A	115	GLY	0	-0.005	0.002	3.202	-0.565	-0.123	0.014	-0.160	-0.297	-0.001
106	A	116	ASN	0	-0.048	-0.031	2.187	-20.164	-17.762	4.407	-2.719	-4.090	-0.039
107	A	117	PRO	0	0.055	0.030	2.104	0.343	1.701	5.719	-2.528	-4.550	-0.004
108	A	118	GLN	0	0.015	-0.011	3.255	2.787	3.874	0.015	-0.463	-0.639	-0.004
109	A	119	GLY	0	0.043	0.029	5.285	5.162	5.227	-0.001	-0.001	-0.062	0.000
4	A	14	LEU	0	0.079	0.045	5.850	3.140	3.140	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.886	-0.961	8.973	-20.100	-20.100	0.000	0.000	0.000	0.000
6	A	16	PRO	0	0.051	0.016	11.492	1.312	1.312	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.940	0.992	14.053	19.275	19.275	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.003	-0.002	16.293	1.158	1.158	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.070	0.044	13.664	0.853	0.853	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.006	-0.020	17.530	0.927	0.927	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.964	0.982	19.723	13.577	13.577	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.010	0.010	20.202	0.686	0.686	0.000	0.000	0.000	0.000
13	A	23	ALA	0	0.035	0.016	20.322	0.498	0.498	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.888	-0.922	22.410	-10.708	-10.708	0.000	0.000	0.000	0.000
15	A	25	THR	0	-0.023	-0.008	25.261	0.633	0.633	0.000	0.000	0.000	0.000
16	A	26	VAL	0	-0.004	-0.005	24.000	0.420	0.420	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.867	0.918	26.348	11.069	11.069	0.000	0.000	0.000	0.000
18	A	28	THR	0	-0.100	-0.062	28.020	0.449	0.449	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.854	0.932	30.069	10.429	10.429	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.037	0.036	30.906	0.274	0.274	0.000	0.000	0.000	0.000
21	A	31	LEU	0	0.045	0.014	25.202	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.816	0.903	28.928	9.220	9.220	0.000	0.000	0.000	0.000
23	A	33	SER	0	-0.021	0.007	30.649	0.248	0.248	0.000	0.000	0.000	0.000
24	A	34	PRO	0	0.013	-0.009	30.819	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	35	ILE	0	0.018	-0.003	29.265	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.020	-0.008	25.621	-0.356	-0.356	0.000	0.000	0.000	0.000
27	A	37	MET	0	-0.056	-0.009	25.085	-0.476	-0.476	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.060	0.042	25.654	-0.373	-0.373	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.797	-0.921	24.727	-11.144	-11.144	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.029	-0.014	20.409	-0.669	-0.669	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.907	-0.976	20.987	-12.364	-12.364	0.000	0.000	0.000	0.000
32	A	42	ALA	0	-0.037	-0.010	22.384	-0.236	-0.236	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.076	-0.042	17.280	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	44	MET	0	-0.053	-0.031	16.806	-0.712	-0.712	0.000	0.000	0.000	0.000
35	A	45	SER	0	-0.017	0.019	18.483	0.002	0.002	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.029	-0.004	15.761	0.274	0.274	0.000	0.000	0.000	0.000
37	A	47	PRO	0	-0.026	-0.025	14.229	-0.215	-0.215	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.005	0.004	11.089	-1.052	-1.052	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.005	0.004	6.435	1.015	1.015	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.036	0.023	9.737	1.034	1.034	0.000	0.000	0.000	0.000
41	A	51	HIS	0	0.004	-0.010	6.749	-1.166	-1.166	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.848	-0.919	7.348	-34.025	-34.025	0.000	0.000	0.000	0.000
43	A	53	VAL	0	-0.014	-0.001	9.859	1.859	1.859	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.056	-0.026	10.843	1.209	1.209	0.000	0.000	0.000	0.000
45	A	55	ASN	0	-0.033	-0.016	10.199	1.892	1.892	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.051	0.007	12.332	1.281	1.281	0.000	0.000	0.000	0.000
47	A	57	MET	0	0.017	0.003	14.815	0.870	0.870	0.000	0.000	0.000	0.000
48	A	58	ARG	1	0.945	0.976	15.125	17.421	17.421	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.085	-0.031	15.276	0.665	0.665	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.035	-0.015	17.968	0.790	0.790	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.042	-0.018	20.467	0.861	0.861	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.023	0.015	20.565	-0.505	-0.505	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.054	0.007	20.078	0.051	0.051	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.022	0.022	21.114	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.004	0.001	23.743	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	66	TYR	0	-0.011	-0.005	14.402	-0.348	-0.348	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.036	0.013	19.902	-0.426	-0.426	0.000	0.000	0.000	0.000
58	A	68	LEU	0	0.031	0.018	21.326	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	69	TRP	0	-0.070	-0.037	15.523	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	70	MET	0	0.016	-0.007	14.237	-0.254	-0.254	0.000	0.000	0.000	0.000
61	A	71	ASP	-1	-0.944	-0.940	19.436	-11.623	-11.623	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.050	0.017	22.836	0.014	0.014	0.000	0.000	0.000	0.000
63	A	73	TRP	0	-0.028	-0.021	12.986	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.048	0.027	20.205	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	75	VAL	0	-0.015	0.007	21.026	0.122	0.122	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.010	-0.009	22.443	0.050	0.050	0.000	0.000	0.000	0.000
67	A	77	LEU	0	0.000	-0.004	16.550	0.088	0.088	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.035	-0.043	21.211	0.397	0.397	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.016	-0.001	24.106	0.464	0.464	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.013	0.002	21.407	0.329	0.329	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.001	0.004	20.605	0.229	0.229	0.000	0.000	0.000	0.000
72	A	82	ALA	0	0.026	0.019	24.578	0.385	0.385	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.033	-0.021	27.430	0.409	0.409	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.012	-0.012	25.514	0.302	0.302	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.076	-0.050	27.216	0.090	0.090	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.887	0.953	29.343	9.576	9.576	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.839	-0.917	31.095	-9.266	-9.266	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.039	-0.020	30.046	-0.409	-0.409	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.870	0.915	29.397	9.186	9.186	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.055	0.040	24.614	-0.501	-0.501	0.000	0.000	0.000	0.000
81	A	91	PRO	0	0.017	0.011	22.185	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	92	ALA	0	0.050	0.018	20.338	-0.671	-0.671	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.016	0.000	20.804	-0.600	-0.600	0.000	0.000	0.000	0.000
84	A	94	GLY	0	0.050	0.034	20.406	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.030	-0.001	21.465	-0.434	-0.434	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.018	0.002	24.545	0.475	0.475	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.958	0.961	26.798	8.995	8.995	0.000	0.000	0.000	0.000
88	A	98	GLY	0	-0.033	-0.001	28.449	0.139	0.139	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.860	-0.911	20.745	-14.795	-14.795	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.877	0.950	23.972	10.879	10.879	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.047	0.027	20.508	-0.581	-0.581	0.000	0.000	0.000	0.000
92	A	102	ASN	0	-0.003	-0.031	19.134	0.330	0.330	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.034	0.016	18.546	-0.748	-0.748	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.840	-0.924	15.427	-17.512	-17.512	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.797	0.894	14.011	15.420	15.420	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.031	0.014	13.843	-1.231	-1.231	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.947	0.979	12.781	15.814	15.814	0.000	0.000	0.000	0.000
98	A	108	GLY	0	-0.001	-0.006	9.647	-1.778	-1.778	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.048	-0.037	9.247	-1.990	-1.990	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.001	0.007	11.564	0.863	0.863	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.861	-0.942	11.168	-20.907	-20.907	0.000	0.000	0.000	0.000
102	A	112	GLY	0	-0.016	-0.006	10.005	0.638	0.638	0.000	0.000	0.000	0.000
103	A	113	MET	0	-0.075	-0.020	8.578	-2.268	-2.268	0.000	0.000	0.000	0.000
104	A	114	VAL	0	0.052	0.039	6.657	-4.559	-4.559	0.000	0.000	0.000	0.000
110	A	120	GLN	0	0.022	0.005	7.302	5.106	5.106	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.009	-0.009	8.140	2.969	2.969	0.000	0.000	0.000	0.000
112	A	122	ALA	0	-0.031	0.000	9.762	2.098	2.098	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.043	-0.017	11.552	2.001	2.001	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.053	-0.023	11.728	1.778	1.778	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.874	0.955	14.583	14.116	14.116	0.000	0.000	0.000	0.000
116	A	126	PRO	0	0.032	0.001	16.680	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.017	-0.006	17.444	1.161	1.161	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.850	-0.934	14.540	-19.774	-19.774	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.086	0.047	11.530	0.445	0.445	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.003	0.018	15.246	0.013	0.013	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.004	0.007	18.418	0.587	0.587	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.008	0.007	13.696	0.576	0.576	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.015	-0.003	15.997	0.143	0.143	0.000	0.000	0.000	0.000
124	A	134	ALA	0	0.031	0.007	17.802	0.527	0.527	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.073	-0.048	19.154	0.461	0.461	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.032	0.008	17.677	0.480	0.480	0.000	0.000	0.000	0.000
127	A	137	LEU	0	0.084	0.034	19.760	0.426	0.426	0.000	0.000	0.000	0.000
128	A	138	GLN	0	-0.062	-0.036	22.724	0.897	0.897	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.030	0.020	21.538	0.432	0.432	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.007	-0.002	21.426	0.339	0.339	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.908	0.945	23.894	10.793	10.793	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.901	-0.941	26.658	-9.639	-9.639	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.013	-0.001	23.788	0.350	0.350	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.042	-0.013	26.870	0.235	0.235	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.873	0.943	28.902	9.837	9.837	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.060	0.035	29.520	0.351	0.351	0.000	0.000	0.000	0.000
137	A	147	ALA	0	-0.015	-0.019	30.472	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.897	-0.938	29.871	-9.118	-9.118	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.062	-0.025	28.614	-0.400	-0.400	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.048	0.037	26.427	0.112	0.112	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.023	-0.012	24.362	-0.264	-0.264	0.000	0.000	0.000	0.000
142	A	152	PRO	0	-0.017	-0.005	19.589	0.126	0.126	0.000	0.000	0.000	0.000
143	A	153	TRP	0	0.055	-0.011	19.573	-0.287	-0.287	0.000	0.000	0.000	0.000
144	A	154	ALA	0	-0.045	-0.013	23.075	0.310	0.310	0.000	0.000	0.000	0.000
145	A	155	ASP	-1	-0.847	-0.924	25.592	-10.309	-10.309	0.000	0.000	0.000	0.000
146	A	156	ILE	0	-0.114	-0.039	21.538	0.132	0.132	0.000	0.000	0.000	0.000
147	A	157	THR	0	0.023	0.001	26.003	0.179	0.179	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.034	-0.018	29.203	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.034	0.018	30.213	0.327	0.327	0.000	0.000	0.000	0.000
150	A	160	PRO	0	-0.064	-0.055	32.725	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	161	SER	0	0.002	0.007	33.691	0.174	0.174	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.872	-0.930	28.496	-9.551	-9.551	0.000	0.000	0.000	0.000
153	A	163	SER	0	0.031	0.017	27.952	0.212	0.212	0.000	0.000	0.000	0.000
154	A	164	PHE	0	0.041	0.019	27.675	-0.353	-0.353	0.000	0.000	0.000	0.000
155	A	165	VAL	0	0.035	0.008	23.691	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.936	-0.955	23.406	-12.132	-12.132	0.000	0.000	0.000	0.000
157	A	167	PHE	0	0.042	0.013	22.902	-0.590	-0.590	0.000	0.000	0.000	0.000
158	A	168	ALA	0	-0.002	0.001	23.312	-0.387	-0.387	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.004	-0.006	19.294	-0.797	-0.797	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.911	0.961	18.471	11.525	11.525	0.000	0.000	0.000	0.000
161	A	171	LEU	0	0.008	0.013	19.424	-0.538	-0.538	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.012	-0.005	16.198	-0.331	-0.331	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.950	0.978	12.078	18.537	18.537	0.000	0.000	0.000	0.000
164	A	174	ALA	0	-0.001	0.004	14.952	-0.956	-0.956	0.000	0.000	0.000	0.000
165	A	175	VAL	0	-0.029	-0.013	16.577	-0.338	-0.338	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.963	-0.988	12.127	-19.420	-19.420	0.000	0.000	0.000	0.000
167	A	177	GLY	0	-0.041	-0.006	11.951	-1.517	-1.517	0.000	0.000	0.000	0.000
168	A	178	SER	0	-0.056	-0.036	13.133	0.840	0.840	0.000	0.000	0.000	0.000
169	A	179	ASP	-1	-0.894	-0.955	14.618	-16.071	-16.071	0.000	0.000	0.000	0.000
170	A	180	LEU	0	0.001	0.003	16.132	0.972	0.972	0.000	0.000	0.000	0.000
171	A	181	PRO	0	0.005	-0.002	16.212	-0.966	-0.966	0.000	0.000	0.000	0.000
172	A	182	PRO	0	-0.027	-0.022	15.321	0.021	0.021	0.000	0.000	0.000	0.000
173	A	183	SER	0	-0.048	-0.034	17.230	0.449	0.449	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.081	0.030	20.681	0.251	0.251	0.000	0.000	0.000	0.000
175	A	185	ARG	1	0.964	0.999	14.259	19.026	19.026	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.006	-0.013	18.617	-0.427	-0.427	0.000	0.000	0.000	0.000
177	A	187	PRO	0	0.009	0.014	21.437	0.346	0.346	0.000	0.000	0.000	0.000
178	A	188	VAL	0	0.045	0.022	22.191	0.432	0.432	0.000	0.000	0.000	0.000
179	A	189	ILE	0	0.021	0.019	18.913	0.263	0.263	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.017	-0.006	23.555	0.439	0.439	0.000	0.000	0.000	0.000
181	A	191	ASP	-1	-0.925	-0.961	26.695	-9.651	-9.651	0.000	0.000	0.000	0.000
182	A	192	CYS	0	0.015	0.002	25.732	0.321	0.321	0.000	0.000	0.000	0.000
183	A	193	PHE	0	-0.024	-0.011	24.192	0.280	0.280	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.911	0.969	29.629	9.862	9.862	0.000	0.000	0.000	0.000
185	A	195	GLN	0	-0.057	-0.009	28.924	0.413	0.413	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.931	0.966	32.503	8.906	8.906	0.000	0.000	0.000	0.000
187	A	197	SER	0	-0.047	-0.023	31.508	0.082	0.082	0.000	0.000	0.000	0.000
188	A	198	GLN	0	0.032	0.007	33.417	0.051	0.051	0.000	0.000	0.000	0.000
189	A	199	PRO	0	0.022	0.000	36.498	-0.126	-0.126	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.914	-0.945	37.920	-7.747	-7.747	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.075	0.030	31.751	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	202	GLN	0	0.045	0.045	34.314	-0.129	-0.129	0.000	0.000	0.000	0.000
193	A	203	GLN	0	-0.008	-0.022	35.456	-0.123	-0.123	0.000	0.000	0.000	0.000
194	A	204	LEU	0	-0.046	0.000	34.054	0.040	0.040	0.000	0.000	0.000	0.000
195	A	205	ILE	0	0.005	-0.007	30.340	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	206	ARG	1	0.836	0.905	33.405	8.035	8.035	0.000	0.000	0.000	0.000
197	A	207	ALA	0	-0.017	0.004	36.412	0.115	0.115	0.000	0.000	0.000	0.000
198	A	208	ALA	0	-0.014	0.008	32.345	0.018	0.018	0.000	0.000	0.000	0.000
199	A	209	PRO	0	-0.007	0.010	32.887	0.094	0.094	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.014	-0.018	32.670	-0.258	-0.258	0.000	0.000	0.000	0.000
201	A	211	THR	0	-0.042	-0.019	31.165	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	212	LEU	0	-0.012	0.005	27.921	-0.234	-0.234	0.000	0.000	0.000	0.000
203	A	213	THR	0	-0.016	-0.018	26.682	0.137	0.137	0.000	0.000	0.000	0.000
204	A	214	THR	0	0.033	-0.010	21.724	-0.277	-0.277	0.000	0.000	0.000	0.000
205	A	215	PRO	0	0.005	0.003	19.418	0.498	0.498	0.000	0.000	0.000	0.000
206	A	216	GLY	0	0.032	0.002	21.083	-0.440	-0.440	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.883	-0.912	22.683	-11.435	-11.435	0.000	0.000	0.000	0.000
208	A	218	ILE	0	0.002	0.010	25.995	0.400	0.400	0.000	0.000	0.000	0.000
209	A	219	ILE	0	0.017	0.007	22.905	0.368	0.368	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.983	0.989	25.858	10.818	10.818	0.000	0.000	0.000	0.000
211	A	221	TYR	0	-0.017	-0.019	27.852	0.343	0.343	0.000	0.000	0.000	0.000
212	A	222	VAL	0	0.005	0.002	30.089	0.327	0.327	0.000	0.000	0.000	0.000
213	A	223	LEU	0	-0.015	-0.012	27.316	0.240	0.240	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.947	-0.964	31.686	-8.459	-8.459	0.000	0.000	0.000	0.000
215	A	225	ARG	1	0.923	0.960	33.479	7.915	7.915	0.000	0.000	0.000	0.000
216	A	226	GLN	0	-0.046	-0.036	32.864	0.012	0.012	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.897	0.961	35.439	7.550	7.550	0.000	0.000	0.000	0.000
218	A	228	ILE	0	-0.003	-0.005	36.395	-0.118	-0.118	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.069	-0.030	39.270	0.082	0.082	0.000	0.000	0.000	0.000
220	A	230	PRO	-1	-0.901	-0.940	41.747	-6.807	-6.807	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TRP)