FMO DATABASE

FMODB ID: VV7K1

Calculation Name: 2CC1-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q59517

Base Structure: X-ray

Registration Date: 2025-10-03

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3381436.046467
FMO2-HF: Nuclear repulsion	3281933.002146
FMO2-HF: Total energy	-99503.044321
FMO2-MP2: Total energy	-99790.818416

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-141.775	-134.635	1.966	-4.149	-4.958	-0.039

Interaction energy analysis for fragmet #1(A:27:ALA)

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 : 0.911

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	29	ILE	0	0.071	0.031	3.513	3.317	4.533	0.005	-0.418	-0.803	-0.001
4	A	30	ASP	-1	-0.911	-0.970	2.125	-55.471	-53.528	1.891	-1.463	-2.371	-0.017
5	A	31	ASP	-1	-0.888	-0.948	3.025	-82.288	-78.412	0.071	-2.260	-1.687	-0.021
6	A	32	GLN	0	-0.027	-0.023	5.270	5.421	5.526	-0.001	-0.008	-0.097	0.000
7	A	33	LEU	0	0.020	0.009	6.950	4.578	4.578	0.000	0.000	0.000	0.000
8	A	34	ALA	0	-0.008	0.001	7.234	3.668	3.668	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.805	-0.876	8.970	-19.358	-19.358	0.000	0.000	0.000	0.000
10	A	36	LEU	0	0.000	-0.002	11.393	2.375	2.375	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.797	-0.879	11.522	-24.817	-24.817	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.792	0.866	13.135	21.793	21.793	0.000	0.000	0.000	0.000
13	A	39	ARG	1	0.645	0.764	14.904	19.362	19.362	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.774	-0.860	17.012	-15.870	-15.870	0.000	0.000	0.000	0.000
15	A	41	ASN	0	-0.049	-0.009	18.019	0.623	0.623	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.003	0.008	15.677	0.762	0.762	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.026	-0.002	14.830	-1.104	-1.104	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.005	-0.015	11.964	1.219	1.219	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.020	0.015	11.881	-2.058	-2.058	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.024	-0.023	8.843	0.729	0.729	0.000	0.000	0.000	0.000
21	A	47	TYR	0	-0.008	-0.011	11.237	-1.763	-1.763	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.032	0.023	11.615	1.455	1.455	0.000	0.000	0.000	0.000
23	A	49	ALA	0	-0.007	-0.021	11.898	-1.595	-1.595	0.000	0.000	0.000	0.000
24	A	50	ASN	0	0.028	0.025	14.007	1.905	1.905	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.060	-0.045	15.946	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.038	-0.021	18.895	0.344	0.344	0.000	0.000	0.000	0.000
27	A	53	SER	0	0.012	0.002	15.094	0.171	0.171	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.000	0.013	16.192	-0.330	-0.330	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.899	0.962	6.099	29.114	29.114	0.000	0.000	0.000	0.000
30	A	56	ARG	1	0.960	0.983	8.193	26.744	26.744	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.041	-0.027	6.204	-2.912	-2.912	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.004	-0.010	6.776	3.902	3.902	0.000	0.000	0.000	0.000
33	A	59	HIS	1	0.885	0.956	6.135	31.103	31.103	0.000	0.000	0.000	0.000
34	A	61	ARG	1	0.814	0.877	8.545	26.657	26.657	0.000	0.000	0.000	0.000
35	A	62	PRO	0	-0.011	0.006	9.823	1.574	1.574	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.880	-0.955	12.623	-18.533	-18.533	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.876	-0.929	13.221	-21.554	-21.554	0.000	0.000	0.000	0.000
38	A	65	MET	0	-0.048	-0.011	16.552	0.378	0.378	0.000	0.000	0.000	0.000
39	A	66	PHE	0	0.007	-0.001	15.591	0.065	0.065	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.049	0.023	20.904	0.423	0.423	0.000	0.000	0.000	0.000
41	A	68	MET	0	-0.009	0.010	23.599	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	69	CYS	0	0.009	0.038	24.635	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.007	-0.030	27.650	0.016	0.016	0.000	0.000	0.000	0.000
44	A	71	THR	0	-0.018	-0.011	23.312	0.173	0.173	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.032	0.013	26.603	0.053	0.053	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.750	0.890	28.861	9.539	9.539	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.046	0.030	28.558	0.270	0.270	0.000	0.000	0.000	0.000
48	A	75	TYR	0	-0.038	-0.055	24.190	0.190	0.190	0.000	0.000	0.000	0.000
49	A	76	VAL	0	-0.015	0.004	30.323	0.266	0.266	0.000	0.000	0.000	0.000
50	A	77	ALA	0	0.050	0.019	33.235	0.262	0.262	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.023	0.013	31.377	0.220	0.220	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.919	0.962	33.424	8.381	8.381	0.000	0.000	0.000	0.000
53	A	80	VAL	0	0.026	0.001	35.574	0.247	0.247	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.002	0.003	34.998	0.227	0.227	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.013	0.003	33.791	0.301	0.301	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.060	-0.004	38.007	0.101	0.101	0.000	0.000	0.000	0.000
57	A	84	ALA	0	0.031	0.018	41.125	0.186	0.186	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.846	-0.909	37.902	-8.058	-8.058	0.000	0.000	0.000	0.000
59	A	86	HIS	1	0.780	0.872	39.396	7.697	7.697	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.019	0.022	44.300	0.120	0.120	0.000	0.000	0.000	0.000
61	A	88	GLU	-1	-0.989	-0.977	43.557	-6.864	-6.864	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.055	-0.030	41.782	0.083	0.083	0.000	0.000	0.000	0.000
63	A	90	SER	0	0.024	-0.011	45.934	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.001	-0.012	40.463	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.887	-0.927	44.602	-6.468	-6.468	0.000	0.000	0.000	0.000
66	A	93	ASN	0	0.021	0.009	46.963	0.213	0.213	0.000	0.000	0.000	0.000
67	A	94	ARG	1	0.892	0.956	47.425	6.080	6.080	0.000	0.000	0.000	0.000
68	A	95	VAL	0	0.004	0.001	45.789	0.044	0.044	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.005	0.002	48.774	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	97	VAL	0	-0.029	-0.020	46.106	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.869	-0.943	48.490	-6.077	-6.077	0.000	0.000	0.000	0.000
72	A	99	ALA	0	-0.004	-0.007	48.427	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.914	-0.954	49.168	-6.158	-6.158	0.000	0.000	0.000	0.000
74	A	101	ALA	0	-0.099	-0.048	46.065	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.040	-0.010	44.505	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.007	0.011	39.430	0.018	0.018	0.000	0.000	0.000	0.000
77	A	104	PRO	0	0.032	0.017	39.216	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	105	ASN	0	0.006	0.004	34.519	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	106	SER	0	0.025	0.021	37.958	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.007	0.013	38.259	0.180	0.180	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.076	-0.044	39.972	0.113	0.113	0.000	0.000	0.000	0.000
82	A	109	THR	0	0.017	-0.027	41.878	0.196	0.196	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.865	-0.948	42.640	-7.250	-7.250	0.000	0.000	0.000	0.000
84	A	111	ALA	0	-0.061	-0.025	45.761	0.166	0.166	0.000	0.000	0.000	0.000
85	A	112	ARG	1	0.842	0.916	47.471	6.515	6.515	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.051	0.031	48.466	0.065	0.065	0.000	0.000	0.000	0.000
87	A	114	GLY	0	-0.015	-0.001	49.934	0.114	0.114	0.000	0.000	0.000	0.000
88	A	115	ALA	0	-0.050	-0.020	51.735	0.147	0.147	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.909	-0.962	50.436	-6.043	-6.043	0.000	0.000	0.000	0.000
90	A	117	MET	0	-0.081	-0.029	42.693	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	118	THR	0	-0.029	-0.034	45.897	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.048	0.016	42.630	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.036	0.032	41.226	-0.233	-0.233	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.788	-0.876	40.733	-6.864	-6.864	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.004	0.004	41.084	-0.169	-0.169	0.000	0.000	0.000	0.000
96	A	123	CYS	0	-0.023	-0.009	37.050	-0.269	-0.269	0.000	0.000	0.000	0.000
97	A	124	GLN	0	-0.047	-0.030	36.280	-0.110	-0.110	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.000	0.004	36.801	-0.191	-0.191	0.000	0.000	0.000	0.000
99	A	126	ALA	0	-0.020	-0.009	35.187	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.020	-0.015	31.033	-0.349	-0.349	0.000	0.000	0.000	0.000
101	A	128	GLN	0	0.026	0.013	32.032	-0.219	-0.219	0.000	0.000	0.000	0.000
102	A	129	ARG	1	0.977	0.972	33.800	8.018	8.018	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.014	0.025	31.673	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.765	-0.857	33.516	-7.842	-7.842	0.000	0.000	0.000	0.000
105	A	132	ASN	0	0.046	0.013	35.046	-0.317	-0.317	0.000	0.000	0.000	0.000
106	A	133	THR	0	0.025	0.006	37.494	0.021	0.021	0.000	0.000	0.000	0.000
107	A	134	ALA	0	0.016	-0.002	38.859	0.087	0.087	0.000	0.000	0.000	0.000
108	A	135	ALA	0	-0.012	0.002	35.388	0.008	0.008	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.044	0.010	37.360	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	137	LEU	0	0.007	0.003	39.780	0.108	0.108	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.008	0.015	37.693	0.095	0.095	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.010	0.001	34.877	0.020	0.020	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.911	0.940	38.867	6.941	6.941	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.063	-0.017	41.791	0.218	0.218	0.000	0.000	0.000	0.000
115	A	142	ILE	0	-0.014	-0.015	35.894	0.056	0.056	0.000	0.000	0.000	0.000
116	A	143	GLY	0	0.010	0.011	39.838	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.018	-0.012	38.726	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	145	PRO	0	0.026	0.003	34.393	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	146	ALA	0	0.043	0.025	33.932	-0.279	-0.279	0.000	0.000	0.000	0.000
120	A	147	ALA	0	0.024	0.024	34.984	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.001	0.007	30.289	-0.146	-0.146	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.026	-0.010	30.074	-0.430	-0.430	0.000	0.000	0.000	0.000
123	A	150	ALA	0	-0.007	-0.008	30.766	-0.227	-0.227	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.002	0.007	29.392	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.038	0.022	26.960	-0.176	-0.176	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.809	0.890	27.163	10.847	10.847	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.090	-0.051	29.276	0.004	0.004	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.028	-0.011	26.541	0.045	0.045	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.013	0.012	25.414	-0.368	-0.368	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.732	-0.798	23.261	-13.328	-13.328	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.933	-0.975	23.115	-11.886	-11.886	0.000	0.000	0.000	0.000
132	A	159	ARG	1	0.837	0.913	19.750	14.127	14.127	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.020	-0.026	23.586	0.137	0.137	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.801	0.880	25.482	10.934	10.934	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.000	0.006	28.606	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.805	-0.881	30.930	-9.797	-9.797	0.000	0.000	0.000	0.000
137	A	164	ARG	1	0.766	0.856	31.212	10.041	10.041	0.000	0.000	0.000	0.000
138	A	165	TRP	0	0.015	-0.001	35.082	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.755	-0.870	33.112	-9.692	-9.692	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.052	0.025	35.509	0.272	0.272	0.000	0.000	0.000	0.000
141	A	168	GLU	-1	-0.883	-0.959	34.425	-8.538	-8.538	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.076	-0.022	30.562	-0.269	-0.269	0.000	0.000	0.000	0.000
143	A	170	ASN	0	-0.037	-0.052	29.509	-0.692	-0.692	0.000	0.000	0.000	0.000
144	A	171	SER	0	0.020	0.020	29.583	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.002	-0.001	25.860	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.032	0.034	26.770	-0.380	-0.380	0.000	0.000	0.000	0.000
147	A	174	PRO	0	-0.008	-0.009	24.370	-0.278	-0.278	0.000	0.000	0.000	0.000
148	A	175	GLY	0	0.004	0.009	24.649	0.294	0.294	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.819	-0.877	25.764	-9.997	-9.997	0.000	0.000	0.000	0.000
150	A	177	PRO	0	0.005	-0.016	26.398	-0.307	-0.307	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.802	0.889	27.471	9.505	9.505	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.709	-0.842	28.654	-9.991	-9.991	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.056	-0.031	23.675	-0.447	-0.447	0.000	0.000	0.000	0.000
154	A	181	SER	0	0.030	-0.022	22.206	0.127	0.127	0.000	0.000	0.000	0.000
155	A	182	THR	0	-0.016	0.008	17.195	-0.412	-0.412	0.000	0.000	0.000	0.000
156	A	183	PRO	0	0.025	0.024	14.219	0.534	0.534	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.030	0.006	14.348	0.326	0.326	0.000	0.000	0.000	0.000
158	A	185	ALA	0	-0.066	-0.021	16.125	0.607	0.607	0.000	0.000	0.000	0.000
159	A	186	LEU	0	0.065	0.021	19.744	0.559	0.559	0.000	0.000	0.000	0.000
160	A	187	ALA	0	-0.021	0.001	16.931	0.476	0.476	0.000	0.000	0.000	0.000
161	A	188	VAL	0	0.001	0.002	18.926	0.412	0.412	0.000	0.000	0.000	0.000
162	A	189	GLY	0	0.063	0.033	20.970	0.529	0.529	0.000	0.000	0.000	0.000
163	A	190	TYR	0	-0.030	-0.053	21.820	0.538	0.538	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.940	0.968	20.742	12.733	12.733	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.052	-0.026	22.891	0.395	0.395	0.000	0.000	0.000	0.000
166	A	193	ILE	0	-0.024	-0.022	26.059	0.432	0.432	0.000	0.000	0.000	0.000
167	A	194	LEU	0	0.031	0.025	24.637	0.328	0.328	0.000	0.000	0.000	0.000
168	A	195	ALA	0	-0.074	-0.047	24.046	0.126	0.126	0.000	0.000	0.000	0.000
169	A	196	GLY	0	-0.037	-0.007	26.088	-0.223	-0.223	0.000	0.000	0.000	0.000
170	A	197	ASP	-1	-0.896	-0.942	27.740	-9.724	-9.724	0.000	0.000	0.000	0.000
171	A	198	ALA	0	-0.015	0.005	29.666	0.244	0.244	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.018	-0.002	31.592	0.255	0.255	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.032	-0.036	33.717	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	201	PRO	0	0.009	-0.016	33.824	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	202	PRO	0	-0.004	-0.008	34.770	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	203	GLN	0	0.051	0.024	36.823	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.889	0.947	29.200	9.850	9.850	0.000	0.000	0.000	0.000
178	A	205	GLY	0	0.023	0.018	32.130	-0.240	-0.240	0.000	0.000	0.000	0.000
179	A	206	LEU	0	0.021	0.018	33.917	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	207	LEU	0	-0.008	-0.001	30.046	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.826	-0.914	28.398	-10.596	-10.596	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-0.853	-0.918	30.808	-8.997	-8.997	0.000	0.000	0.000	0.000
183	A	210	TRP	0	-0.010	-0.027	33.657	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	211	MET	0	-0.032	-0.006	26.416	0.009	0.009	0.000	0.000	0.000	0.000
185	A	212	ARG	1	0.802	0.888	29.303	9.654	9.654	0.000	0.000	0.000	0.000
186	A	213	ALA	0	-0.005	-0.001	30.650	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	214	ASN	0	-0.044	-0.009	27.849	0.249	0.249	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.066	-0.043	31.610	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.059	-0.025	29.311	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.030	-0.029	24.938	-0.331	-0.331	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.023	-0.022	22.620	0.320	0.320	0.000	0.000	0.000	0.000
192	A	221	MET	0	-0.018	-0.005	19.862	-0.169	-0.169	0.000	0.000	0.000	0.000
193	A	222	ARG	1	0.811	0.895	21.536	10.660	10.660	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.014	-0.001	23.726	0.159	0.159	0.000	0.000	0.000	0.000
195	A	224	GLY	0	-0.031	-0.005	19.785	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.052	-0.022	19.335	-0.801	-0.801	0.000	0.000	0.000	0.000
197	A	226	PRO	0	-0.009	-0.003	20.343	0.456	0.456	0.000	0.000	0.000	0.000
198	A	227	GLU	-1	-0.885	-0.950	23.369	-9.940	-9.940	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.027	-0.021	26.257	-0.186	-0.186	0.000	0.000	0.000	0.000
200	A	229	TRP	0	0.001	0.007	19.165	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	230	THR	0	-0.026	-0.011	25.488	0.309	0.309	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.017	-0.035	22.956	-0.448	-0.448	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.001	0.010	25.258	0.517	0.517	0.000	0.000	0.000	0.000
204	A	233	ASP	-1	-0.762	-0.841	23.783	-12.343	-12.343	0.000	0.000	0.000	0.000
205	A	234	LYS	1	0.815	0.903	24.791	11.079	11.079	0.000	0.000	0.000	0.000
206	A	235	THR	0	0.031	0.025	24.606	-0.294	-0.294	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.035	-0.019	24.853	0.515	0.515	0.000	0.000	0.000	0.000
208	A	237	SER	0	-0.022	-0.012	25.047	-0.487	-0.487	0.000	0.000	0.000	0.000
209	A	238	GLY	0	0.034	0.005	26.919	0.437	0.437	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.861	-0.914	27.656	-10.282	-10.282	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.080	-0.040	25.365	-0.398	-0.398	0.000	0.000	0.000	0.000
212	A	242	GLY	0	0.100	0.063	24.380	-0.671	-0.671	0.000	0.000	0.000	0.000
213	A	243	SER	0	-0.056	-0.034	22.898	-0.767	-0.767	0.000	0.000	0.000	0.000
214	A	244	THR	0	-0.042	-0.039	21.831	0.892	0.892	0.000	0.000	0.000	0.000
215	A	245	ASN	0	-0.026	-0.009	20.455	-1.453	-1.453	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.737	-0.899	20.157	-12.433	-12.433	0.000	0.000	0.000	0.000
217	A	247	ALA	0	0.001	0.018	19.612	-0.951	-0.951	0.000	0.000	0.000	0.000
218	A	248	GLY	0	0.044	0.008	20.657	0.835	0.835	0.000	0.000	0.000	0.000
219	A	249	ILE	0	-0.054	-0.012	20.694	-0.754	-0.754	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.030	0.016	19.792	0.542	0.542	0.000	0.000	0.000	0.000
221	A	251	PHE	0	-0.039	-0.034	21.652	-0.263	-0.263	0.000	0.000	0.000	0.000
222	A	252	GLY	0	0.072	0.026	23.291	0.066	0.066	0.000	0.000	0.000	0.000
223	A	254	PRO	0	-0.023	-0.006	24.083	0.344	0.344	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.886	-0.933	24.680	-11.221	-11.221	0.000	0.000	0.000	0.000
225	A	256	GLY	0	-0.011	0.001	26.008	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	257	GLN	0	-0.034	-0.011	20.439	0.237	0.237	0.000	0.000	0.000	0.000
227	A	258	ARG	1	0.891	0.949	21.107	11.906	11.906	0.000	0.000	0.000	0.000
228	A	259	LEU	0	0.028	0.013	15.841	-0.493	-0.493	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.037	-0.004	17.126	0.587	0.587	0.000	0.000	0.000	0.000
230	A	261	LEU	0	0.006	-0.007	15.304	-1.333	-1.333	0.000	0.000	0.000	0.000
231	A	262	VAL	0	0.001	0.005	15.801	1.064	1.064	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.023	0.001	14.550	-1.680	-1.680	0.000	0.000	0.000	0.000
233	A	264	MET	0	-0.036	-0.006	15.990	1.156	1.156	0.000	0.000	0.000	0.000
234	A	265	THR	0	0.007	-0.005	16.126	-1.060	-1.060	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.884	0.942	18.367	14.595	14.595	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.058	0.028	19.474	-1.047	-1.047	0.000	0.000	0.000	0.000
237	A	268	GLN	0	-0.064	-0.049	16.000	0.516	0.516	0.000	0.000	0.000	0.000
238	A	269	ALA	0	-0.043	-0.010	20.850	0.429	0.429	0.000	0.000	0.000	0.000
239	A	270	HIS	0	0.016	-0.013	24.503	0.379	0.379	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.840	-0.923	27.399	-9.954	-9.954	0.000	0.000	0.000	0.000
241	A	272	PRO	0	-0.004	-0.015	28.465	-0.291	-0.291	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.890	0.941	30.341	9.499	9.499	0.000	0.000	0.000	0.000
243	A	274	ALA	0	-0.009	0.013	25.849	0.022	0.022	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.880	-0.943	26.331	-10.975	-10.975	0.000	0.000	0.000	0.000
245	A	276	ASN	0	-0.061	-0.025	25.280	-0.195	-0.195	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.008	0.006	19.494	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.864	0.911	21.227	10.955	10.955	0.000	0.000	0.000	0.000
248	A	279	PRO	0	0.008	-0.006	22.325	-0.290	-0.290	0.000	0.000	0.000	0.000
249	A	280	LEU	0	0.053	0.041	15.677	-0.454	-0.454	0.000	0.000	0.000	0.000
250	A	281	ILE	0	0.009	0.007	17.305	-1.002	-1.002	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.034	0.033	18.138	-0.430	-0.430	0.000	0.000	0.000	0.000
252	A	283	GLU	-1	-0.802	-0.876	15.823	-18.726	-18.726	0.000	0.000	0.000	0.000
253	A	284	LEU	0	-0.006	-0.019	12.907	-1.274	-1.274	0.000	0.000	0.000	0.000
254	A	285	THR	0	-0.038	-0.029	13.731	-1.003	-1.003	0.000	0.000	0.000	0.000
255	A	286	ALA	0	0.016	0.006	15.398	-0.361	-0.361	0.000	0.000	0.000	0.000
256	A	287	LEU	0	-0.075	-0.026	10.072	-0.738	-0.738	0.000	0.000	0.000	0.000
257	A	288	VAL	0	-0.008	-0.012	9.778	-1.871	-1.871	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.039	0.040	11.243	-0.581	-0.581	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.005	-0.007	12.188	0.302	0.302	0.000	0.000	0.000	0.000
260	A	291	SER	0	-0.088	-0.046	7.660	-1.708	-1.708	0.000	0.000	0.000	0.000
261	A	292	LEU	0	-0.091	-0.055	9.508	-1.153	-1.153	0.000	0.000	0.000	0.000
262	A	293	LEU	-1	-0.913	-0.930	12.186	-17.181	-17.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)