FMO DATABASE

FMODB ID: JY5K9

Calculation Name: 6HD5-u-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HD5

Chain ID: u

ChEMBL ID:

UniProt ID: P07347

Base Structure: ElectronMicroscopy

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2748220.482969
FMO2-HF: Nuclear repulsion	2651217.927792
FMO2-HF: Total energy	-97002.555177
FMO2-MP2: Total energy	-97280.593761

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:PRO)

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

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.
-212.628	-204.482	2.894	-4.513	-6.527	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.921

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	ASN	0	0.038	0.027	3.201	0.487	3.219	0.058	-1.298	-1.492	-0.006
48	A	49	THR	0	0.000	-0.001	2.972	-3.955	-3.003	0.041	-0.365	-0.628	-0.001
49	A	50	THR	0	-0.021	-0.025	2.266	8.613	10.084	0.894	-0.729	-1.636	-0.006
50	A	51	THR	0	-0.046	-0.038	2.664	-24.203	-21.267	1.902	-2.114	-2.724	-0.028
51	A	52	LEU	0	-0.039	-0.014	5.024	2.095	2.150	-0.001	-0.007	-0.047	0.000
4	A	5	ILE	0	-0.009	-0.004	5.481	1.866	1.866	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.850	0.917	9.173	26.531	26.531	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.924	0.954	12.047	15.484	15.484	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.015	0.002	14.945	-0.853	-0.853	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.014	0.005	15.498	0.769	0.769	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.028	-0.002	17.726	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.022	-0.021	17.907	0.831	0.831	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.719	-0.840	14.439	-20.676	-20.676	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.004	-0.017	17.196	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.004	0.006	19.643	0.284	0.284	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.008	0.011	14.774	0.329	0.329	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.013	0.009	15.824	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.003	-0.003	17.250	0.150	0.150	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.011	-0.013	16.799	0.882	0.882	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.012	0.008	14.711	0.067	0.067	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.002	0.007	16.675	0.516	0.516	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.020	0.017	20.136	0.383	0.383	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.076	-0.025	17.048	0.237	0.237	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.156	-0.092	15.758	-1.140	-1.140	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.011	0.011	19.640	0.358	0.358	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.026	0.008	23.101	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.799	-0.910	26.426	-10.894	-10.894	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.031	-0.005	24.231	-0.872	-0.872	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.029	0.027	25.143	0.463	0.463	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.003	-0.011	26.493	-0.186	-0.186	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.066	0.030	23.554	-0.135	-0.135	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.968	0.975	27.291	9.215	9.215	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.035	0.027	26.371	0.288	0.288	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.035	-0.004	22.961	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.023	-0.017	25.084	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.048	-0.034	27.064	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.009	-0.010	25.051	0.109	0.109	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.056	-0.023	19.874	-0.227	-0.227	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.043	-0.029	23.979	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.044	-0.010	26.923	0.367	0.367	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.032	0.004	26.064	0.113	0.113	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.010	0.013	22.268	-0.557	-0.557	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.906	-0.954	21.081	-13.603	-13.603	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.015	0.010	21.934	0.154	0.154	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.011	0.017	19.819	-0.335	-0.335	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.007	-0.007	14.513	-0.368	-0.368	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.001	-0.015	11.779	0.406	0.406	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.002	0.002	8.746	-0.776	-0.776	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.051	-0.040	7.376	0.912	0.912	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.861	-0.917	7.519	-25.606	-25.606	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.100	-0.071	9.124	-2.414	-2.414	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.903	-0.938	11.145	-21.021	-21.021	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.920	-0.950	14.297	-20.304	-20.304	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.101	-0.079	16.300	0.835	0.835	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.825	-0.916	18.779	-14.578	-14.578	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-1.050	-1.025	20.716	-10.604	-10.604	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.110	-0.063	19.562	0.693	0.693	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.994	-0.996	19.529	-15.405	-15.405	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.870	-0.886	19.852	-13.795	-13.795	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.043	-0.036	19.160	1.062	1.062	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.796	-0.878	19.007	-14.326	-14.326	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.854	0.940	19.989	12.892	12.892	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.034	0.012	12.949	-0.301	-0.301	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.967	-0.976	11.890	-23.486	-23.486	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.078	0.036	9.445	0.143	0.143	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.118	-0.083	9.635	-0.537	-0.537	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.100	-0.038	12.425	0.803	0.803	0.000	0.000	0.000	0.000
70	A	71	ASP	0	-0.062	-0.068	13.568	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.105	0.082	15.570	-0.323	-0.323	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.017	-0.035	17.516	0.424	0.424	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.048	-0.032	21.302	0.105	0.105	0.000	0.000	0.000	0.000
74	A	75	ASP	0	-0.002	-0.007	19.891	-0.777	-0.777	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.038	-0.016	22.165	0.114	0.114	0.000	0.000	0.000	0.000
76	A	77	ARG	0	0.063	0.050	14.072	0.345	0.345	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.066	-0.028	17.865	0.529	0.529	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.034	0.027	14.075	-0.922	-0.922	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.975	0.991	13.034	22.833	22.833	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.001	-0.013	16.094	-0.316	-0.316	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.812	-0.896	13.121	-22.361	-22.361	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.009	0.002	15.169	-0.554	-0.554	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.063	-0.055	11.556	-0.656	-0.656	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.052	-0.040	10.644	-2.508	-2.508	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.053	-0.022	10.775	1.588	1.588	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.029	0.011	11.026	1.847	1.847	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.002	-0.013	10.774	-2.016	-2.016	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.105	0.074	7.297	0.148	0.148	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.856	-0.904	5.979	-37.720	-37.720	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.950	0.974	6.093	41.339	41.339	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.023	0.018	7.446	-4.063	-4.063	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.056	-0.039	5.937	0.108	0.108	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.011	-0.021	9.124	1.881	1.881	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.029	-0.001	12.162	-0.784	-0.784	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.018	-0.003	14.908	0.462	0.462	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.041	-0.022	18.098	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.001	-0.008	21.291	0.306	0.306	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.822	0.902	23.945	10.028	10.028	0.000	0.000	0.000	0.000
99	A	100	MET	0	0.041	0.038	27.539	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.006	-0.006	30.280	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.794	-0.876	33.870	-9.515	-9.515	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.917	-0.944	36.073	-8.527	-8.527	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.075	-0.039	38.480	0.069	0.069	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.811	-0.912	40.753	-7.537	-7.537	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.108	-0.052	42.734	0.260	0.260	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.060	-0.041	43.049	0.234	0.234	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.081	-0.038	43.200	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.786	-0.856	37.422	-8.296	-8.296	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.009	0.002	37.443	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.020	0.000	33.494	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.031	0.023	31.830	-0.205	-0.205	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.039	0.016	27.830	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.024	-0.018	28.145	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.025	-0.019	22.498	-0.405	-0.405	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.013	0.003	24.639	0.171	0.171	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.006	-0.014	21.391	0.068	0.068	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.000	0.005	16.430	-0.528	-0.528	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.061	-0.009	16.778	0.611	0.611	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.055	0.019	11.292	-1.008	-1.008	0.000	0.000	0.000	0.000
120	A	121	MET	0	0.060	0.042	10.968	2.042	2.042	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.947	0.959	12.487	14.903	14.903	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.009	0.001	10.482	1.052	1.052	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.001	0.015	7.193	-2.312	-2.312	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.912	0.945	9.584	20.227	20.227	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.918	0.942	10.633	16.965	16.965	0.000	0.000	0.000	0.000
126	A	127	MET	0	0.045	0.033	5.614	0.794	0.794	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.009	0.023	8.759	-1.551	-1.551	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.025	0.020	7.316	-0.728	-0.728	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.027	-0.003	10.613	0.921	0.921	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.831	-0.905	14.277	-16.935	-16.935	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.035	0.008	10.756	2.207	2.207	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.018	0.001	12.275	0.612	0.612	0.000	0.000	0.000	0.000
133	A	134	MET	0	0.007	0.009	14.684	0.950	0.950	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.842	0.922	16.454	16.423	16.423	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.046	0.020	13.937	0.506	0.506	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.004	0.009	17.200	0.665	0.665	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.021	-0.020	19.674	0.723	0.723	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.022	0.022	20.107	0.519	0.519	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.043	0.017	20.235	0.494	0.494	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.028	-0.023	22.228	0.593	0.593	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.781	0.902	25.185	10.445	10.445	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.910	-0.952	23.138	-12.246	-12.246	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.043	-0.026	24.295	0.377	0.377	0.000	0.000	0.000	0.000
144	A	145	HIS	0	-0.017	-0.026	25.884	0.649	0.649	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.085	-0.022	29.246	0.552	0.552	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.011	0.000	28.485	0.291	0.291	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.830	-0.909	30.398	-9.068	-9.068	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.140	-0.115	31.069	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.027	0.032	25.755	-0.143	-0.143	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.036	-0.046	29.064	0.508	0.508	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.015	0.014	24.848	-0.357	-0.357	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.016	0.005	28.176	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.062	-0.025	25.684	-0.600	-0.600	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.778	0.873	26.757	11.369	11.369	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.018	0.009	29.191	0.093	0.093	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.027	-0.014	29.123	-0.280	-0.280	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.006	-0.007	21.998	-0.523	-0.523	0.000	0.000	0.000	0.000
158	A	159	ARG	1	1.013	0.982	24.903	10.916	10.916	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.034	-0.009	19.435	-0.105	-0.105	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.020	0.019	20.972	-0.390	-0.390	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.003	0.008	22.400	0.063	0.063	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.066	-0.033	20.403	-0.305	-0.305	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.007	0.004	17.579	-0.203	-0.203	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.053	0.002	20.886	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.876	0.932	23.856	11.107	11.107	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.828	-0.901	24.334	-11.232	-11.232	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.070	-0.033	18.649	-0.152	-0.152	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.040	-0.022	19.336	-0.153	-0.153	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.004	0.028	23.020	0.333	0.333	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.009	-0.015	23.319	0.249	0.249	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.912	-0.951	28.269	-9.246	-9.246	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.041	-0.035	31.810	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.018	0.000	33.624	0.227	0.227	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.017	-0.019	35.766	0.324	0.324	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.023	-0.017	35.807	-0.272	-0.272	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.840	-0.898	35.636	-8.798	-8.798	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.810	0.866	37.010	7.787	7.787	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.034	-0.018	37.631	0.107	0.107	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.004	0.020	31.541	0.175	0.175	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.002	0.003	28.173	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.012	-0.010	32.553	0.094	0.094	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.857	-0.921	31.549	-9.746	-9.746	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.019	0.023	34.661	0.214	0.214	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.853	-0.923	30.778	-10.308	-10.308	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.822	-0.906	34.830	-8.274	-8.274	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.017	0.003	32.014	-0.334	-0.334	0.000	0.000	0.000	0.000
187	A	188	TYR	0	-0.094	-0.048	31.394	0.294	0.294	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.069	0.048	31.245	-0.399	-0.399	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.059	-0.044	28.300	0.076	0.076	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.937	0.980	31.148	8.656	8.656	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.897	0.950	27.938	10.583	10.583	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.015	0.004	30.707	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.040	-0.005	26.407	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.842	0.906	29.335	9.999	9.999	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.047	0.019	26.880	-0.402	-0.402	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.884	-0.955	26.981	-10.136	-10.136	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.854	-0.915	27.180	-10.196	-10.196	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.044	-0.031	23.265	-0.376	-0.376	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.012	-0.004	21.825	-0.492	-0.492	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.006	-0.010	15.741	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.016	0.008	18.471	-0.478	-0.478	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.008	0.001	20.108	0.201	0.201	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.046	-0.036	18.609	0.271	0.271	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.017	-0.003	16.522	-0.649	-0.649	0.000	0.000	0.000	0.000
205	A	206	HIS	0	0.024	0.053	16.651	-1.002	-1.002	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.889	0.949	12.900	19.701	19.701	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.911	0.933	18.477	14.807	14.807	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.053	0.045	21.606	-0.363	-0.363	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.838	0.923	24.682	9.751	9.751	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.887	-0.958	27.416	-8.902	-8.902	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.008	-0.012	29.886	-0.149	-0.149	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.944	-0.978	23.028	-12.896	-12.896	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.897	-0.942	26.179	-10.725	-10.725	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.725	0.856	21.469	12.833	12.833	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.016	0.012	22.206	0.163	0.163	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.823	-0.891	21.055	-13.201	-13.201	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.902	-0.952	20.046	-13.985	-13.985	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.961	-0.970	22.156	-10.802	-10.802	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.080	-0.043	25.343	0.018	0.018	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.947	-0.973	25.299	-10.488	-10.488	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.023	0.004	22.750	0.204	0.204	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.897	-0.953	19.630	-14.424	-14.424	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.109	-0.055	23.011	0.053	0.053	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.051	-0.014	26.162	0.585	0.585	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.922	-0.953	27.360	-11.215	-11.215	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.910	-0.959	29.159	-9.107	-9.107	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.096	-0.046	27.578	-0.412	-0.412	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.023	0.023	22.720	0.241	0.241	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.885	0.932	26.020	9.851	9.851	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.082	-0.039	28.687	0.218	0.218	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.042	0.037	30.746	0.324	0.324	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.063	-0.050	31.910	0.140	0.140	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.100	-0.060	26.358	0.064	0.064	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.819	-0.912	27.025	-11.317	-11.317	0.000	0.000	0.000	0.000
235	A	236	ILE	-1	-0.955	-0.960	24.139	-10.626	-10.626	0.000	0.000	0.000	0.000

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