FMO DATABASE

FMODB ID: 7N1RK

Calculation Name: 6K2C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6K2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q15386

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	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4722695.195466
FMO2-HF: Nuclear repulsion	4598956.092251
FMO2-HF: Total energy	-123739.103215
FMO2-MP2: Total energy	-124102.202421

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:691:ALA)

Summations of interaction energy for fragment #1(A:691:ALA)

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.
-57.464	-54.995	0.003	-1.188	-1.285	-0.006

Interaction energy analysis for fragmet #1(A:691:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.919

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	693	VAL	0	0.034	0.035	3.539	6.247	7.813	-0.004	-0.669	-0.893	-0.002
4	A	694	PRO	0	0.040	0.021	3.505	-15.484	-15.091	0.003	-0.287	-0.109	-0.002
8	A	698	ARG	1	0.723	0.824	3.739	55.881	56.391	0.004	-0.232	-0.283	-0.002
5	A	695	PHE	0	0.043	0.015	5.751	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	696	GLU	-1	-0.828	-0.932	6.915	-29.232	-29.232	0.000	0.000	0.000	0.000
7	A	697	GLU	-1	-0.823	-0.903	8.939	-21.925	-21.925	0.000	0.000	0.000	0.000
9	A	699	VAL	0	0.002	0.007	9.083	2.479	2.479	0.000	0.000	0.000	0.000
10	A	700	LYS	1	0.851	0.907	11.854	23.333	23.333	0.000	0.000	0.000	0.000
11	A	701	ILE	0	-0.001	0.002	10.497	1.522	1.522	0.000	0.000	0.000	0.000
12	A	702	PHE	0	0.009	-0.001	12.622	1.271	1.271	0.000	0.000	0.000	0.000
13	A	703	GLN	0	0.056	0.026	14.404	1.849	1.849	0.000	0.000	0.000	0.000
14	A	704	ARG	1	0.891	0.947	16.896	15.476	15.476	0.000	0.000	0.000	0.000
15	A	705	LEU	0	-0.020	-0.008	14.577	0.941	0.941	0.000	0.000	0.000	0.000
16	A	706	ILE	0	0.021	0.021	17.953	0.993	0.993	0.000	0.000	0.000	0.000
17	A	707	TYR	0	-0.006	-0.003	20.539	0.829	0.829	0.000	0.000	0.000	0.000
18	A	708	ALA	0	-0.056	-0.029	21.848	0.579	0.579	0.000	0.000	0.000	0.000
19	A	709	ASP	-1	-0.792	-0.868	22.378	-12.593	-12.593	0.000	0.000	0.000	0.000
20	A	710	LYS	1	0.877	0.921	23.896	13.122	13.122	0.000	0.000	0.000	0.000
21	A	711	GLN	0	-0.079	-0.047	26.545	0.639	0.639	0.000	0.000	0.000	0.000
22	A	712	GLU	-1	-0.988	-0.971	27.021	-10.759	-10.759	0.000	0.000	0.000	0.000
23	A	713	VAL	0	-0.019	-0.010	28.426	0.294	0.294	0.000	0.000	0.000	0.000
24	A	714	GLN	0	-0.052	-0.029	30.639	0.163	0.163	0.000	0.000	0.000	0.000
25	A	715	GLY	0	-0.014	-0.006	30.098	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	716	ASP	-1	-0.851	-0.901	30.988	-8.672	-8.672	0.000	0.000	0.000	0.000
27	A	717	GLY	0	-0.020	-0.032	34.471	0.005	0.005	0.000	0.000	0.000	0.000
28	A	718	PRO	0	-0.068	-0.017	35.558	0.041	0.041	0.000	0.000	0.000	0.000
29	A	719	PHE	0	-0.059	-0.054	37.401	0.144	0.144	0.000	0.000	0.000	0.000
30	A	720	LEU	0	-0.020	0.005	38.881	0.219	0.219	0.000	0.000	0.000	0.000
31	A	721	ASP	-1	-0.813	-0.930	36.895	-8.474	-8.474	0.000	0.000	0.000	0.000
32	A	722	GLY	0	0.015	0.012	36.483	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	723	ILE	0	-0.028	-0.003	33.016	0.188	0.188	0.000	0.000	0.000	0.000
34	A	724	ASN	0	-0.038	-0.021	37.152	0.041	0.041	0.000	0.000	0.000	0.000
35	A	725	VAL	0	0.033	0.017	37.234	0.120	0.120	0.000	0.000	0.000	0.000
36	A	726	THR	0	-0.010	-0.008	40.417	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	727	ILE	0	-0.050	-0.020	38.227	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	728	ARG	1	0.837	0.914	41.630	7.199	7.199	0.000	0.000	0.000	0.000
39	A	729	ARG	1	0.917	0.965	36.838	8.323	8.323	0.000	0.000	0.000	0.000
40	A	730	ASN	0	-0.066	0.002	40.656	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	731	TYR	0	-0.021	-0.004	41.123	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	732	ILE	0	0.031	0.016	35.726	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	733	TYR	0	-0.007	-0.027	32.707	-0.362	-0.362	0.000	0.000	0.000	0.000
44	A	734	GLU	-1	-0.884	-0.952	36.978	-8.155	-8.155	0.000	0.000	0.000	0.000
45	A	735	ASP	-1	-0.774	-0.887	40.080	-7.405	-7.405	0.000	0.000	0.000	0.000
46	A	736	ALA	0	0.007	0.003	35.142	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	737	TYR	0	-0.032	-0.012	35.202	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	738	ASP	-1	-0.837	-0.904	36.900	-7.563	-7.563	0.000	0.000	0.000	0.000
49	A	739	LYS	1	0.835	0.902	39.005	7.331	7.331	0.000	0.000	0.000	0.000
50	A	740	LEU	0	0.008	0.010	32.943	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	741	SER	0	0.011	0.031	34.086	-0.405	-0.405	0.000	0.000	0.000	0.000
52	A	742	PRO	0	-0.066	-0.045	33.222	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	743	GLU	-1	-0.773	-0.862	34.994	-8.547	-8.547	0.000	0.000	0.000	0.000
54	A	744	ASN	0	-0.071	-0.028	38.383	0.303	0.303	0.000	0.000	0.000	0.000
55	A	745	GLU	-1	-0.784	-0.885	34.950	-8.531	-8.531	0.000	0.000	0.000	0.000
56	A	746	PRO	0	0.025	0.033	34.080	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	747	ASP	-1	-0.892	-0.953	30.571	-10.072	-10.072	0.000	0.000	0.000	0.000
58	A	748	LEU	0	0.004	-0.004	28.424	0.066	0.066	0.000	0.000	0.000	0.000
59	A	749	LYS	1	0.845	0.897	23.007	12.919	12.919	0.000	0.000	0.000	0.000
60	A	750	LYS	1	0.844	0.952	28.090	8.583	8.583	0.000	0.000	0.000	0.000
61	A	751	ARG	0	0.119	0.072	31.196	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	752	ILE	0	0.002	0.012	31.040	0.278	0.278	0.000	0.000	0.000	0.000
63	A	753	ARG	1	0.770	0.866	32.280	9.341	9.341	0.000	0.000	0.000	0.000
64	A	754	VAL	0	0.040	0.016	35.819	0.100	0.100	0.000	0.000	0.000	0.000
65	A	755	HIS	0	-0.002	0.001	38.717	0.008	0.008	0.000	0.000	0.000	0.000
66	A	756	LEU	0	0.030	0.012	37.950	0.037	0.037	0.000	0.000	0.000	0.000
67	A	757	LEU	0	-0.015	-0.013	42.146	0.109	0.109	0.000	0.000	0.000	0.000
68	A	758	ASN	0	-0.011	-0.019	41.451	0.028	0.028	0.000	0.000	0.000	0.000
69	A	759	ALA	0	-0.001	-0.003	44.659	0.172	0.172	0.000	0.000	0.000	0.000
70	A	760	HIS	0	-0.029	0.012	46.385	0.082	0.082	0.000	0.000	0.000	0.000
71	A	761	GLY	0	0.018	-0.048	44.583	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	762	LEU	0	-0.046	-0.001	39.099	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	763	ASP	-1	-0.850	-0.950	42.731	-7.550	-7.550	0.000	0.000	0.000	0.000
74	A	764	GLU	-1	-0.852	-0.908	41.500	-7.629	-7.629	0.000	0.000	0.000	0.000
75	A	765	ALA	0	0.015	0.011	37.659	-0.190	-0.190	0.000	0.000	0.000	0.000
76	A	766	GLY	0	0.031	-0.008	37.182	0.155	0.155	0.000	0.000	0.000	0.000
77	A	767	ILE	0	0.041	-0.003	37.722	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	768	ASP	0	-0.010	0.003	33.969	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	769	GLY	0	0.037	0.027	37.741	0.022	0.022	0.000	0.000	0.000	0.000
80	A	770	GLY	0	-0.006	-0.024	34.001	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	771	GLY	0	-0.018	-0.011	32.794	-0.323	-0.323	0.000	0.000	0.000	0.000
82	A	772	ILE	0	0.022	0.022	34.451	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	773	PHE	0	0.009	0.005	29.116	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	774	ARG	1	0.878	0.922	28.472	10.294	10.294	0.000	0.000	0.000	0.000
85	A	775	GLU	-1	-0.867	-0.946	30.935	-9.574	-9.574	0.000	0.000	0.000	0.000
86	A	776	PHE	0	0.012	0.000	33.441	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	777	LEU	0	0.009	0.004	26.874	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	778	ASN	0	0.025	0.005	28.951	-0.555	-0.555	0.000	0.000	0.000	0.000
89	A	779	GLU	-1	-0.815	-0.895	30.029	-9.534	-9.534	0.000	0.000	0.000	0.000
90	A	780	LEU	0	-0.026	0.001	31.675	0.105	0.105	0.000	0.000	0.000	0.000
91	A	781	LEU	0	-0.042	-0.021	25.711	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	782	LYS	1	0.856	0.897	29.372	9.680	9.680	0.000	0.000	0.000	0.000
93	A	783	SER	0	-0.014	0.009	30.865	0.127	0.127	0.000	0.000	0.000	0.000
94	A	784	GLY	0	0.038	-0.003	31.827	0.054	0.054	0.000	0.000	0.000	0.000
95	A	785	PHE	0	-0.050	-0.040	24.799	-0.186	-0.186	0.000	0.000	0.000	0.000
96	A	786	ASN	0	0.013	0.019	29.271	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	787	PRO	0	0.003	-0.016	30.652	0.139	0.139	0.000	0.000	0.000	0.000
98	A	788	ASN	0	-0.022	-0.010	32.886	0.099	0.099	0.000	0.000	0.000	0.000
99	A	789	GLN	0	0.008	0.017	33.851	0.234	0.234	0.000	0.000	0.000	0.000
100	A	790	GLY	0	-0.002	0.016	34.733	0.038	0.038	0.000	0.000	0.000	0.000
101	A	791	PHE	0	0.026	0.021	30.665	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	792	PHE	0	0.020	0.017	23.937	-0.446	-0.446	0.000	0.000	0.000	0.000
103	A	793	LYS	1	0.892	0.951	28.040	11.006	11.006	0.000	0.000	0.000	0.000
104	A	794	THR	0	0.068	0.038	26.725	-0.350	-0.350	0.000	0.000	0.000	0.000
105	A	795	THR	0	-0.129	-0.073	23.230	0.158	0.158	0.000	0.000	0.000	0.000
106	A	796	ASN	0	0.011	-0.001	26.502	0.629	0.629	0.000	0.000	0.000	0.000
107	A	797	GLU	-1	-0.857	-0.913	21.507	-14.132	-14.132	0.000	0.000	0.000	0.000
108	A	798	GLY	0	0.018	0.008	25.630	0.029	0.029	0.000	0.000	0.000	0.000
109	A	799	LEU	0	-0.026	-0.009	19.429	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	800	LEU	0	0.031	0.006	23.094	0.454	0.454	0.000	0.000	0.000	0.000
111	A	801	TYR	0	-0.032	-0.020	22.555	-0.663	-0.663	0.000	0.000	0.000	0.000
112	A	802	PRO	0	0.017	0.011	23.649	0.521	0.521	0.000	0.000	0.000	0.000
113	A	803	ASN	0	0.013	-0.003	26.838	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	804	PRO	0	-0.046	-0.046	29.113	0.152	0.152	0.000	0.000	0.000	0.000
115	A	805	ALA	0	-0.013	-0.003	31.434	0.184	0.184	0.000	0.000	0.000	0.000
116	A	806	ALA	0	0.022	0.022	32.673	0.250	0.250	0.000	0.000	0.000	0.000
117	A	807	GLN	0	-0.046	-0.034	34.692	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	808	MET	0	-0.056	-0.022	36.986	0.240	0.240	0.000	0.000	0.000	0.000
119	A	809	LEU	0	0.007	0.007	37.177	0.190	0.190	0.000	0.000	0.000	0.000
120	A	810	VAL	0	-0.013	-0.001	36.126	0.116	0.116	0.000	0.000	0.000	0.000
121	A	811	GLY	0	0.056	0.037	39.425	0.114	0.114	0.000	0.000	0.000	0.000
122	A	812	ASP	-1	-0.850	-0.949	38.436	-8.131	-8.131	0.000	0.000	0.000	0.000
123	A	813	SER	0	-0.034	-0.008	37.687	-0.227	-0.227	0.000	0.000	0.000	0.000
124	A	814	PHE	0	0.005	-0.001	32.116	-0.287	-0.287	0.000	0.000	0.000	0.000
125	A	815	ALA	0	-0.017	-0.012	31.758	-0.282	-0.282	0.000	0.000	0.000	0.000
126	A	816	ARG	1	0.811	0.860	31.570	8.260	8.260	0.000	0.000	0.000	0.000
127	A	817	HIS	0	0.064	0.059	32.749	-0.316	-0.316	0.000	0.000	0.000	0.000
128	A	818	TYR	0	-0.048	-0.052	27.551	-0.172	-0.172	0.000	0.000	0.000	0.000
129	A	819	TYR	0	0.013	0.012	27.686	-0.538	-0.538	0.000	0.000	0.000	0.000
130	A	820	PHE	0	0.016	0.015	28.403	-0.343	-0.343	0.000	0.000	0.000	0.000
131	A	821	LEU	0	0.000	-0.002	27.555	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	822	GLY	0	0.000	0.003	24.386	-0.385	-0.385	0.000	0.000	0.000	0.000
133	A	823	ARG	1	0.765	0.862	24.362	9.757	9.757	0.000	0.000	0.000	0.000
134	A	824	MET	0	-0.041	-0.002	26.264	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	825	LEU	0	0.013	0.000	20.289	-0.165	-0.165	0.000	0.000	0.000	0.000
136	A	826	GLY	0	0.009	-0.002	21.568	-0.567	-0.567	0.000	0.000	0.000	0.000
137	A	827	LYS	1	0.798	0.900	22.591	10.895	10.895	0.000	0.000	0.000	0.000
138	A	828	ALA	0	-0.001	0.000	23.269	0.051	0.051	0.000	0.000	0.000	0.000
139	A	829	LEU	0	-0.023	-0.012	17.004	-0.331	-0.331	0.000	0.000	0.000	0.000
140	A	830	TYR	0	-0.051	-0.037	20.240	-0.273	-0.273	0.000	0.000	0.000	0.000
141	A	831	GLU	-1	-0.866	-0.948	22.297	-11.534	-11.534	0.000	0.000	0.000	0.000
142	A	832	ASN	0	-0.071	-0.014	19.901	-0.250	-0.250	0.000	0.000	0.000	0.000
143	A	833	MET	0	-0.017	-0.002	21.912	0.534	0.534	0.000	0.000	0.000	0.000
144	A	834	LEU	0	-0.010	-0.002	18.652	-0.328	-0.328	0.000	0.000	0.000	0.000
145	A	835	VAL	0	0.028	0.004	22.138	0.729	0.729	0.000	0.000	0.000	0.000
146	A	836	GLU	-1	-0.775	-0.859	22.583	-13.004	-13.004	0.000	0.000	0.000	0.000
147	A	837	LEU	0	-0.028	-0.010	22.728	0.456	0.456	0.000	0.000	0.000	0.000
148	A	838	PRO	0	-0.007	0.020	20.502	-0.889	-0.889	0.000	0.000	0.000	0.000
149	A	839	PHE	0	0.039	0.003	18.733	0.758	0.758	0.000	0.000	0.000	0.000
150	A	840	ALA	0	0.006	0.006	18.646	-0.678	-0.678	0.000	0.000	0.000	0.000
151	A	841	GLY	0	0.057	0.019	15.388	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	842	PHE	0	-0.042	-0.023	15.645	-0.409	-0.409	0.000	0.000	0.000	0.000
153	A	843	PHE	0	-0.033	-0.025	17.700	0.542	0.542	0.000	0.000	0.000	0.000
154	A	844	LEU	0	0.060	0.031	14.688	0.043	0.043	0.000	0.000	0.000	0.000
155	A	845	SER	0	0.043	0.007	12.867	0.096	0.096	0.000	0.000	0.000	0.000
156	A	846	LYS	1	0.796	0.905	14.297	14.365	14.365	0.000	0.000	0.000	0.000
157	A	847	LEU	0	-0.029	-0.009	17.150	0.884	0.884	0.000	0.000	0.000	0.000
158	A	848	LEU	0	0.000	0.014	10.706	0.679	0.679	0.000	0.000	0.000	0.000
159	A	849	GLY	-1	-0.914	-0.938	14.041	-18.411	-18.411	0.000	0.000	0.000	0.000
160	A	927	ARG	1	1.013	1.002	20.384	13.908	13.908	0.000	0.000	0.000	0.000
161	A	928	LEU	0	0.110	0.046	25.533	0.284	0.284	0.000	0.000	0.000	0.000
162	A	929	ASN	0	0.025	0.011	20.539	0.757	0.757	0.000	0.000	0.000	0.000
163	A	930	ARG	1	0.888	0.937	24.069	10.149	10.149	0.000	0.000	0.000	0.000
164	A	931	GLN	0	0.020	0.009	26.478	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	932	ILE	0	0.038	0.037	24.066	0.175	0.175	0.000	0.000	0.000	0.000
166	A	933	ARG	1	0.974	0.983	25.236	10.781	10.781	0.000	0.000	0.000	0.000
167	A	934	GLN	0	0.050	0.031	26.025	-0.538	-0.538	0.000	0.000	0.000	0.000
168	A	935	HIS	0	0.054	0.032	27.226	-0.269	-0.269	0.000	0.000	0.000	0.000
169	A	936	CYS	0	-0.027	-0.022	22.342	-0.341	-0.341	0.000	0.000	0.000	0.000
170	A	937	LEU	0	-0.028	-0.003	23.302	-0.450	-0.450	0.000	0.000	0.000	0.000
171	A	938	ALA	0	0.030	0.019	24.979	-0.151	-0.151	0.000	0.000	0.000	0.000
172	A	939	PHE	0	0.040	0.019	21.497	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	940	ARG	1	0.832	0.919	17.237	16.197	16.197	0.000	0.000	0.000	0.000
174	A	941	GLN	0	0.015	0.002	22.318	-0.650	-0.650	0.000	0.000	0.000	0.000
175	A	942	GLY	0	0.021	0.008	25.066	0.201	0.201	0.000	0.000	0.000	0.000
176	A	943	LEU	0	0.005	-0.009	18.909	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	944	ALA	0	-0.028	-0.006	21.707	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	945	ASN	0	-0.063	-0.014	22.632	0.227	0.227	0.000	0.000	0.000	0.000
179	A	946	VAL	0	-0.003	0.007	23.623	0.322	0.322	0.000	0.000	0.000	0.000
180	A	947	VAL	0	0.004	-0.002	18.656	-0.181	-0.181	0.000	0.000	0.000	0.000
181	A	948	SER	0	0.012	0.016	17.887	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	949	LEU	0	0.031	-0.006	16.637	-0.964	-0.964	0.000	0.000	0.000	0.000
183	A	950	GLU	-1	-0.835	-0.902	13.769	-21.466	-21.466	0.000	0.000	0.000	0.000
184	A	951	TRP	0	0.011	-0.004	12.447	-1.596	-1.596	0.000	0.000	0.000	0.000
185	A	952	LEU	0	0.009	0.006	12.237	-1.698	-1.698	0.000	0.000	0.000	0.000
186	A	953	ARG	1	0.797	0.860	10.644	17.911	17.911	0.000	0.000	0.000	0.000
187	A	954	MET	0	-0.057	0.003	7.698	-2.436	-2.436	0.000	0.000	0.000	0.000
188	A	955	PHE	0	-0.051	-0.025	6.517	-6.938	-6.938	0.000	0.000	0.000	0.000
189	A	956	ASP	-1	-0.833	-0.919	5.510	-36.790	-36.790	0.000	0.000	0.000	0.000
190	A	957	GLN	0	-0.018	-0.019	7.459	4.818	4.818	0.000	0.000	0.000	0.000
191	A	958	GLN	0	0.019	-0.009	8.930	3.009	3.009	0.000	0.000	0.000	0.000
192	A	959	GLU	-1	-0.757	-0.827	5.325	-53.421	-53.421	0.000	0.000	0.000	0.000
193	A	960	ILE	0	0.028	0.011	9.874	2.314	2.314	0.000	0.000	0.000	0.000
194	A	961	GLN	0	-0.003	-0.001	12.767	2.162	2.162	0.000	0.000	0.000	0.000
195	A	962	VAL	0	-0.022	0.004	12.390	1.313	1.313	0.000	0.000	0.000	0.000
196	A	963	LEU	0	-0.046	-0.024	11.985	1.154	1.154	0.000	0.000	0.000	0.000
197	A	964	ILE	0	-0.026	0.006	15.160	1.170	1.170	0.000	0.000	0.000	0.000
198	A	965	SER	0	-0.004	-0.010	17.902	0.844	0.844	0.000	0.000	0.000	0.000
199	A	966	GLY	0	0.099	0.059	17.837	0.564	0.564	0.000	0.000	0.000	0.000
200	A	967	ALA	0	-0.010	-0.014	15.187	-0.767	-0.767	0.000	0.000	0.000	0.000
201	A	968	GLN	0	-0.035	-0.030	15.454	0.772	0.772	0.000	0.000	0.000	0.000
202	A	969	VAL	0	-0.023	-0.005	15.739	-0.593	-0.593	0.000	0.000	0.000	0.000
203	A	970	PRO	0	0.022	0.019	18.271	0.597	0.597	0.000	0.000	0.000	0.000
204	A	971	ILE	0	-0.012	-0.008	21.342	-0.354	-0.354	0.000	0.000	0.000	0.000
205	A	972	SER	0	-0.020	-0.021	22.474	0.446	0.446	0.000	0.000	0.000	0.000
206	A	973	LEU	0	0.052	0.010	24.158	0.048	0.048	0.000	0.000	0.000	0.000
207	A	974	GLU	-1	-0.849	-0.901	25.319	-11.861	-11.861	0.000	0.000	0.000	0.000
208	A	975	ASP	-1	-0.796	-0.880	22.223	-14.367	-14.367	0.000	0.000	0.000	0.000
209	A	976	LEU	0	0.018	0.011	24.661	0.230	0.230	0.000	0.000	0.000	0.000
210	A	977	LYS	1	0.915	0.982	26.902	10.110	10.110	0.000	0.000	0.000	0.000
211	A	978	SER	0	-0.064	-0.045	26.731	0.407	0.407	0.000	0.000	0.000	0.000
212	A	979	PHE	0	-0.040	-0.023	23.853	0.032	0.032	0.000	0.000	0.000	0.000
213	A	980	THR	0	-0.047	-0.023	27.993	0.029	0.029	0.000	0.000	0.000	0.000
214	A	981	ASN	0	-0.035	-0.030	31.021	0.171	0.171	0.000	0.000	0.000	0.000
215	A	982	TYR	0	0.064	0.016	33.423	0.126	0.126	0.000	0.000	0.000	0.000
216	A	983	SER	0	0.029	0.009	37.172	0.118	0.118	0.000	0.000	0.000	0.000
217	A	984	GLY	0	0.018	0.008	40.102	0.040	0.040	0.000	0.000	0.000	0.000
218	A	985	GLY	0	0.027	0.010	43.491	0.158	0.158	0.000	0.000	0.000	0.000
219	A	986	TYR	0	-0.062	-0.032	40.362	0.059	0.059	0.000	0.000	0.000	0.000
220	A	987	SER	0	0.018	-0.008	39.142	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	988	ALA	0	0.040	0.016	36.093	0.056	0.056	0.000	0.000	0.000	0.000
222	A	989	ASP	-1	-0.844	-0.919	37.853	-8.040	-8.040	0.000	0.000	0.000	0.000
223	A	990	HIS	0	0.017	0.028	41.225	0.074	0.074	0.000	0.000	0.000	0.000
224	A	991	PRO	0	0.028	0.001	42.503	-0.155	-0.155	0.000	0.000	0.000	0.000
225	A	992	VAL	0	0.030	0.027	42.597	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	993	ILE	0	-0.011	0.011	37.556	-0.177	-0.177	0.000	0.000	0.000	0.000
227	A	994	LYS	1	0.785	0.882	38.776	7.665	7.665	0.000	0.000	0.000	0.000
228	A	995	VAL	0	-0.024	0.008	40.288	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	996	PHE	0	0.025	-0.003	33.892	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	997	TRP	0	-0.016	-0.043	31.183	-0.274	-0.274	0.000	0.000	0.000	0.000
231	A	998	ARG	1	0.863	0.924	35.630	7.413	7.413	0.000	0.000	0.000	0.000
232	A	999	VAL	0	-0.026	-0.006	37.736	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	1000	VAL	0	-0.036	-0.026	32.764	-0.122	-0.122	0.000	0.000	0.000	0.000
234	A	1001	GLU	-1	-0.956	-0.981	32.527	-9.235	-9.235	0.000	0.000	0.000	0.000
235	A	1002	GLY	0	-0.003	0.014	33.358	-0.116	-0.116	0.000	0.000	0.000	0.000
236	A	1003	PHE	0	-0.087	-0.042	32.370	0.151	0.151	0.000	0.000	0.000	0.000
237	A	1004	THR	0	0.028	-0.028	31.376	-0.422	-0.422	0.000	0.000	0.000	0.000
238	A	1005	ASP	-1	-0.871	-0.953	24.704	-12.764	-12.764	0.000	0.000	0.000	0.000
239	A	1006	GLU	-1	-0.882	-0.929	27.315	-11.520	-11.520	0.000	0.000	0.000	0.000
240	A	1007	GLU	-1	-0.760	-0.833	29.438	-9.128	-9.128	0.000	0.000	0.000	0.000
241	A	1008	LYS	1	0.834	0.902	26.276	11.889	11.889	0.000	0.000	0.000	0.000
242	A	1009	ARG	1	0.877	0.950	23.885	12.442	12.442	0.000	0.000	0.000	0.000
243	A	1010	LYS	1	0.863	0.913	27.541	9.201	9.201	0.000	0.000	0.000	0.000
244	A	1011	LEU	0	0.012	0.009	30.934	0.134	0.134	0.000	0.000	0.000	0.000
245	A	1012	LEU	0	-0.021	-0.008	24.045	0.117	0.117	0.000	0.000	0.000	0.000
246	A	1013	LYS	1	0.872	0.939	28.047	11.044	11.044	0.000	0.000	0.000	0.000
247	A	1014	PHE	0	-0.022	-0.007	29.257	0.126	0.126	0.000	0.000	0.000	0.000
248	A	1015	VAL	0	-0.026	-0.021	31.067	0.192	0.192	0.000	0.000	0.000	0.000
249	A	1016	THR	0	-0.001	-0.013	27.132	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	1017	SER	0	-0.064	-0.018	28.491	-0.138	-0.138	0.000	0.000	0.000	0.000
251	A	1018	CYS	0	-0.046	-0.014	22.559	-0.243	-0.243	0.000	0.000	0.000	0.000
252	A	1019	SER	0	-0.019	-0.042	24.603	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	1020	ARG	1	0.836	0.905	18.860	15.553	15.553	0.000	0.000	0.000	0.000
254	A	1021	PRO	0	0.038	0.031	18.944	0.291	0.291	0.000	0.000	0.000	0.000
255	A	1022	PRO	0	0.062	0.027	18.207	-0.932	-0.932	0.000	0.000	0.000	0.000
256	A	1023	LEU	0	-0.035	-0.009	10.915	0.248	0.248	0.000	0.000	0.000	0.000
257	A	1024	LEU	0	-0.026	-0.013	13.407	-0.528	-0.528	0.000	0.000	0.000	0.000
258	A	1025	GLY	0	0.030	0.021	16.289	0.682	0.682	0.000	0.000	0.000	0.000
259	A	1026	PHE	0	-0.025	-0.038	19.568	0.034	0.034	0.000	0.000	0.000	0.000
260	A	1027	LYS	1	0.829	0.925	19.453	15.833	15.833	0.000	0.000	0.000	0.000
261	A	1028	GLU	-1	-0.892	-0.922	18.411	-15.083	-15.083	0.000	0.000	0.000	0.000
262	A	1029	LEU	0	-0.056	-0.025	21.380	-0.334	-0.334	0.000	0.000	0.000	0.000
263	A	1030	TYR	0	-0.051	-0.028	21.815	0.796	0.796	0.000	0.000	0.000	0.000
264	A	1031	PRO	0	-0.044	-0.039	26.223	0.026	0.026	0.000	0.000	0.000	0.000
265	A	1032	ALA	0	0.078	0.054	27.500	-0.240	-0.240	0.000	0.000	0.000	0.000
266	A	1033	PHE	0	0.026	0.012	28.066	0.355	0.355	0.000	0.000	0.000	0.000
267	A	1034	CYS	0	-0.037	0.009	29.767	0.269	0.269	0.000	0.000	0.000	0.000
268	A	1035	ILE	0	0.023	0.024	33.552	0.117	0.117	0.000	0.000	0.000	0.000
269	A	1036	HIS	0	-0.020	-0.046	36.629	0.258	0.258	0.000	0.000	0.000	0.000
270	A	1037	ASN	0	-0.019	-0.014	39.894	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	1038	GLY	0	-0.053	-0.023	43.496	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1039	GLY	0	0.052	0.018	45.557	0.077	0.077	0.000	0.000	0.000	0.000
273	A	1040	SER	0	0.016	-0.007	48.595	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	1041	ASP	-1	-0.885	-0.938	50.867	-6.172	-6.172	0.000	0.000	0.000	0.000
275	A	1042	LEU	0	-0.016	-0.015	49.287	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	1043	GLU	-1	-0.886	-0.955	50.137	-6.146	-6.146	0.000	0.000	0.000	0.000
277	A	1044	ARG	1	0.800	0.900	42.937	7.148	7.148	0.000	0.000	0.000	0.000
278	A	1045	LEU	0	0.050	0.028	43.746	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	1046	PRO	0	-0.012	-0.013	40.274	0.018	0.018	0.000	0.000	0.000	0.000
280	A	1047	THR	0	0.012	0.010	40.308	0.105	0.105	0.000	0.000	0.000	0.000
281	A	1048	ALA	0	0.035	0.034	35.005	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	1049	SER	0	-0.041	-0.028	35.690	0.313	0.313	0.000	0.000	0.000	0.000
283	A	1050	THR	0	0.090	0.052	31.641	-0.051	-0.051	0.000	0.000	0.000	0.000
284	A	1051	CYS	0	-0.020	0.037	30.985	-0.195	-0.195	0.000	0.000	0.000	0.000
285	A	1052	MET	0	-0.060	-0.044	31.986	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	1053	ASN	0	-0.002	0.002	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	1054	LEU	0	-0.008	0.009	30.917	0.021	0.021	0.000	0.000	0.000	0.000
288	A	1055	LEU	0	0.028	0.006	34.505	0.105	0.105	0.000	0.000	0.000	0.000
289	A	1056	LYS	1	0.868	0.943	36.616	7.604	7.604	0.000	0.000	0.000	0.000
290	A	1057	LEU	0	0.054	0.017	39.235	0.023	0.023	0.000	0.000	0.000	0.000
291	A	1058	PRO	0	0.008	0.020	41.721	0.038	0.038	0.000	0.000	0.000	0.000
292	A	1059	GLU	-1	-0.820	-0.873	44.852	-6.790	-6.790	0.000	0.000	0.000	0.000
293	A	1060	PHE	0	-0.025	-0.029	43.823	0.150	0.150	0.000	0.000	0.000	0.000
294	A	1061	TYR	0	-0.029	-0.046	45.425	-0.161	-0.161	0.000	0.000	0.000	0.000
295	A	1062	ASP	-1	-0.829	-0.913	47.167	-6.678	-6.678	0.000	0.000	0.000	0.000
296	A	1063	GLU	-1	-0.798	-0.888	42.681	-7.587	-7.587	0.000	0.000	0.000	0.000
297	A	1064	THR	0	0.012	0.017	43.665	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	1065	LEU	0	-0.026	0.004	45.626	-0.073	-0.073	0.000	0.000	0.000	0.000
299	A	1066	LEU	0	0.002	0.009	39.739	-0.085	-0.085	0.000	0.000	0.000	0.000
300	A	1067	ARG	1	0.890	0.932	37.172	8.215	8.215	0.000	0.000	0.000	0.000
301	A	1068	SER	0	-0.054	-0.041	41.304	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	1069	LYS	1	0.895	0.959	43.433	6.574	6.574	0.000	0.000	0.000	0.000
303	A	1070	LEU	0	-0.012	-0.009	36.525	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	1071	LEU	0	0.013	0.000	36.511	-0.147	-0.147	0.000	0.000	0.000	0.000
305	A	1072	TYR	0	0.001	0.008	39.459	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	1073	ALA	0	0.001	-0.009	40.191	0.008	0.008	0.000	0.000	0.000	0.000
307	A	1074	ILE	0	-0.048	-0.019	34.737	-0.126	-0.126	0.000	0.000	0.000	0.000
308	A	1075	GLU	-1	-0.825	-0.912	37.199	-8.896	-8.896	0.000	0.000	0.000	0.000
309	A	1076	CYS	0	-0.111	-0.052	39.001	0.121	0.121	0.000	0.000	0.000	0.000
310	A	1077	ALA	0	-0.071	-0.032	36.881	0.095	0.095	0.000	0.000	0.000	0.000
311	A	1078	ALA	-1	-0.970	-0.960	35.915	-8.882	-8.882	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:691:ALA)