FMO DATABASE

FMODB ID: RLK18

Calculation Name: 3CH7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CH7

Chain ID: A

ChEMBL ID:

UniProt ID: A4HFB4

Base Structure: X-ray

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3443051.048113
FMO2-HF: Nuclear repulsion	3342979.988624
FMO2-HF: Total energy	-100071.059489
FMO2-MP2: Total energy	-100363.132743

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:THR)

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

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.
-154.911	-146.3	12.324	-10.913	-10.021	-0.114

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.879

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	PHE	0	0.013	0.024	3.399	3.592	6.177	-0.001	-1.160	-1.424	-0.001
4	A	5	ALA	0	0.016	0.005	4.414	-6.947	-6.910	-0.001	-0.033	-0.002	0.000
233	A	234	GLU	-1	-0.842	-0.928	1.965	-132.644	-127.751	12.267	-9.292	-7.868	-0.116
234	A	235	SER	0	-0.015	-0.004	4.140	-1.110	-0.916	-0.001	-0.045	-0.148	0.000
246	A	247	ARG	1	0.842	0.913	3.054	44.627	45.529	0.060	-0.383	-0.579	0.003
5	A	6	PRO	0	-0.012	0.011	6.722	4.152	4.152	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.004	0.004	9.747	0.062	0.062	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.000	-0.011	11.135	0.771	0.771	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.911	0.961	13.923	14.642	14.642	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.047	0.036	16.942	0.525	0.525	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.083	-0.041	19.655	0.491	0.491	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.830	-0.928	23.129	-11.500	-11.500	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.008	-0.017	26.358	0.466	0.466	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.064	0.001	27.010	-0.222	-0.222	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.001	0.015	28.428	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.018	0.022	25.265	-0.405	-0.405	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.026	0.000	22.707	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.040	-0.023	24.915	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.034	0.010	27.167	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.012	-0.001	22.270	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.004	-0.007	23.323	-0.377	-0.377	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.795	0.885	24.296	10.005	10.005	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.825	-0.911	25.267	-10.746	-10.746	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.018	-0.001	20.766	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.006	-0.005	23.741	0.036	0.036	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.027	-0.012	26.675	0.200	0.200	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.017	0.013	24.541	0.201	0.201	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.010	0.000	24.601	0.038	0.038	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.032	-0.017	26.256	0.291	0.291	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.948	-0.974	29.582	-9.773	-9.773	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.003	-0.013	26.282	0.203	0.203	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.770	0.890	28.260	9.618	9.618	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.010	0.002	29.779	0.280	0.280	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.857	-0.934	32.317	-8.553	-8.553	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.872	0.931	32.705	9.508	9.508	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.003	0.003	35.905	0.162	0.162	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.036	-0.001	31.585	0.101	0.101	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.011	0.015	32.741	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.001	-0.002	26.845	-0.276	-0.276	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.022	-0.008	26.685	0.170	0.170	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.010	-0.001	25.685	-0.587	-0.587	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.004	-0.008	24.327	0.382	0.382	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.001	0.002	25.594	-0.360	-0.360	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.046	0.030	24.592	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.043	0.023	26.717	0.372	0.372	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.011	-0.011	27.979	-0.364	-0.364	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.002	-0.020	30.165	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.022	-0.013	24.984	0.187	0.187	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.030	0.028	26.980	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.880	0.940	28.597	8.897	8.897	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.944	0.958	31.190	9.864	9.864	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.002	0.017	26.392	0.091	0.091	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.015	-0.031	28.711	0.032	0.032	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.786	-0.898	32.960	-8.457	-8.457	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.908	-0.953	32.197	-8.991	-8.991	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.024	-0.027	29.757	0.116	0.116	0.000	0.000	0.000	0.000
56	A	57	HIS	1	0.741	0.846	33.957	8.069	8.069	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.883	-0.929	37.550	-7.629	-7.629	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.830	0.939	34.891	8.802	8.802	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.740	-0.878	33.349	-9.394	-9.394	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.028	0.009	36.331	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.002	0.007	38.970	0.064	0.064	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.011	-0.001	33.866	0.071	0.071	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.035	-0.011	33.779	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.015	-0.028	37.426	0.132	0.132	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.074	-0.024	39.589	0.151	0.151	0.000	0.000	0.000	0.000
66	A	67	HIS	1	0.832	0.890	37.700	7.801	7.801	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.022	0.017	33.963	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.029	-0.010	30.386	-0.368	-0.368	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.004	-0.008	31.327	0.080	0.080	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.025	-0.003	30.519	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.024	0.016	26.357	0.273	0.273	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.001	0.012	29.425	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.046	0.019	25.330	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.871	-0.927	25.694	-11.416	-11.416	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.693	-0.821	27.727	-8.870	-8.870	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.854	0.919	29.882	9.696	9.696	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.001	0.019	33.634	0.215	0.215	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.044	-0.014	36.387	0.210	0.210	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.007	-0.042	39.132	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.878	-0.952	39.354	-7.962	-7.962	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.857	-0.899	40.601	-7.005	-7.005	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.915	-0.954	40.064	-7.691	-7.691	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.804	-0.892	39.648	-7.658	-7.658	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.081	-0.040	36.536	-0.385	-0.385	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.045	-0.016	35.298	-0.314	-0.314	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.052	-0.062	29.115	0.127	0.127	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.026	0.018	33.317	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.043	0.047	35.943	0.067	0.067	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.052	-0.013	31.164	0.088	0.088	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.047	0.006	33.277	0.043	0.043	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.009	-0.005	35.179	0.072	0.072	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.818	0.893	38.830	7.686	7.686	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.049	-0.009	35.869	0.127	0.127	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.021	-0.014	33.740	0.056	0.056	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.007	-0.014	34.407	0.160	0.160	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.833	0.931	38.363	7.649	7.649	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.784	-0.861	41.263	-7.150	-7.150	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.028	-0.008	36.903	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.002	0.007	39.647	0.160	0.160	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.015	-0.005	39.932	-0.152	-0.152	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.045	-0.028	40.250	0.040	0.040	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.810	-0.862	36.270	-8.315	-8.315	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.009	-0.006	35.151	-0.349	-0.349	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.024	-0.002	33.065	0.238	0.238	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.025	0.014	34.741	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.014	0.014	31.913	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.786	-0.867	36.410	-7.186	-7.186	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.863	0.919	36.388	8.149	8.149	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.849	0.896	39.324	6.965	6.965	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.000	0.008	39.984	0.112	0.112	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.031	0.017	37.923	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.036	-0.019	39.908	0.041	0.041	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.024	-0.006	42.138	0.054	0.054	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.014	-0.002	40.170	0.119	0.119	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.023	-0.006	37.386	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.950	0.961	37.317	7.368	7.368	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.859	-0.901	39.470	-7.529	-7.529	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.921	-0.974	33.820	-8.914	-8.914	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.903	0.942	35.370	7.654	7.654	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.035	0.019	37.469	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.033	-0.020	37.464	0.040	0.040	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.009	0.012	32.376	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.854	-0.934	35.115	-8.087	-8.087	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.012	0.002	37.645	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.029	-0.030	33.021	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	TRP	0	0.038	0.001	28.324	-0.266	-0.266	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.013	0.006	34.319	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.010	-0.001	34.353	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.012	-0.014	30.643	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.016	-0.008	32.200	-0.387	-0.387	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.880	-0.937	34.186	-7.917	-7.917	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.060	-0.058	29.444	0.059	0.059	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.798	-0.903	28.862	-10.579	-10.579	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.014	0.000	31.528	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.852	0.922	34.705	8.213	8.213	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.007	-0.012	28.406	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.024	-0.027	28.735	-0.110	-0.110	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.032	-0.007	31.893	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.069	-0.020	33.956	0.233	0.233	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.019	0.029	27.887	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.023	0.019	28.000	0.059	0.059	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.013	0.013	27.116	-0.462	-0.462	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.897	0.943	23.522	11.803	11.803	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.005	0.000	25.641	0.120	0.120	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.007	0.000	21.357	-0.585	-0.585	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.018	-0.005	20.055	0.779	0.779	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.011	0.011	22.213	-0.282	-0.282	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.031	-0.012	23.957	0.395	0.395	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.003	0.003	26.648	0.034	0.034	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.850	0.930	25.462	11.578	11.578	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.007	-0.003	26.539	-0.361	-0.361	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.017	0.011	21.728	0.035	0.035	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.041	0.016	25.004	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.065	-0.043	21.827	-0.469	-0.469	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.024	0.011	22.624	0.307	0.307	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.775	-0.865	22.154	-12.784	-12.784	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.011	0.008	21.671	-0.688	-0.688	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.011	0.004	19.956	0.638	0.638	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.013	0.008	20.653	-0.710	-0.710	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.010	-0.012	17.700	0.201	0.201	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.058	0.030	21.427	0.130	0.130	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.000	0.010	14.742	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.000	-0.003	20.684	0.668	0.668	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.002	-0.009	21.447	-0.561	-0.561	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.716	-0.829	22.773	-12.873	-12.873	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.055	0.018	18.630	-0.285	-0.285	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.779	0.905	17.998	11.918	11.918	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.014	-0.011	17.486	-0.163	-0.163	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.054	0.030	20.391	0.242	0.242	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.041	-0.046	23.248	0.347	0.347	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.002	0.017	19.310	0.353	0.353	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.020	-0.010	21.185	-0.530	-0.530	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.017	0.005	20.964	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.905	-0.942	22.634	-11.443	-11.443	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.080	-0.039	24.045	0.473	0.473	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.052	0.012	24.170	-0.368	-0.368	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.040	0.017	23.088	-0.373	-0.373	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.031	-0.009	19.879	-0.654	-0.654	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.035	-0.015	18.886	-0.847	-0.847	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.775	-0.828	20.844	-11.199	-11.199	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.836	-0.923	18.170	-15.232	-15.232	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.946	-0.959	20.990	-11.192	-11.192	0.000	0.000	0.000	0.000
183	A	184	HIS	1	0.879	0.929	24.707	10.911	10.911	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.011	0.013	24.134	-0.626	-0.626	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.050	-0.017	25.276	-0.355	-0.355	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.028	-0.046	25.111	0.156	0.156	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.000	0.007	27.083	0.112	0.112	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.067	-0.061	26.596	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.102	0.054	28.729	0.345	0.345	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.077	-0.033	28.271	-0.378	-0.378	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.040	-0.010	25.410	0.370	0.370	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.052	0.008	27.695	0.228	0.228	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.013	0.006	27.005	0.307	0.307	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.053	0.010	26.100	0.039	0.039	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.057	0.024	29.473	0.351	0.351	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.005	-0.001	31.427	-0.286	-0.286	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.819	0.910	31.785	9.283	9.283	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.022	-0.014	34.206	0.290	0.290	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.021	0.015	30.951	-0.455	-0.455	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.771	0.883	29.241	10.131	10.131	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.043	0.028	29.654	0.041	0.041	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.029	-0.039	23.758	-0.133	-0.133	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.020	0.026	23.556	0.082	0.082	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.010	-0.022	22.100	-0.491	-0.491	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.837	0.895	16.283	15.618	15.618	0.000	0.000	0.000	0.000
206	A	207	THR	0	0.028	0.020	17.428	-0.959	-0.959	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.013	0.005	18.999	-0.366	-0.366	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.031	-0.016	16.412	-0.265	-0.265	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.023	-0.028	12.659	0.090	0.090	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.014	-0.015	15.632	-0.966	-0.966	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.002	0.021	18.431	0.585	0.585	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.810	0.887	17.566	11.735	11.735	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.041	-0.022	17.425	-1.143	-1.143	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.004	0.006	15.682	0.767	0.767	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.001	-0.006	16.909	-0.937	-0.937	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.019	0.001	16.137	0.855	0.855	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.011	0.005	18.986	-0.192	-0.192	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.033	-0.024	19.794	0.357	0.357	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.012	0.000	21.820	-0.131	-0.131	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.014	0.015	24.054	0.297	0.297	0.000	0.000	0.000	0.000
221	A	222	LYS	1	1.030	0.991	22.979	10.873	10.873	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.849	-0.902	22.653	-12.695	-12.695	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.819	0.881	20.466	12.367	12.367	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.070	-0.032	17.792	-0.798	-0.798	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.006	-0.009	16.929	-1.240	-1.240	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.006	0.021	15.824	-1.022	-1.022	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.021	0.006	13.852	-1.409	-1.409	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.872	0.925	12.410	15.551	15.551	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.045	0.026	11.463	-2.120	-2.120	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.031	-0.005	10.264	-1.097	-1.097	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.016	0.003	8.107	-3.160	-3.160	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.009	0.018	6.628	-6.388	-6.388	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.008	-0.019	6.330	1.120	1.120	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.006	0.015	9.354	-0.505	-0.505	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.865	-0.922	12.249	-17.870	-17.870	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.050	-0.029	15.782	0.093	0.093	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.050	0.022	11.556	-0.863	-0.863	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.084	-0.012	13.117	1.143	1.143	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.043	0.012	14.346	-0.993	-0.993	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.036	-0.036	15.198	-0.643	-0.643	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.826	0.899	5.963	32.512	32.512	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.036	0.016	9.916	-1.824	-1.824	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.001	-0.013	11.664	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.910	-0.942	7.402	-30.425	-30.425	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.097	-0.034	9.598	2.514	2.514	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.856	0.936	11.047	17.600	17.600	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.027	0.034	13.557	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.022	-0.010	13.217	-1.858	-1.858	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.006	0.007	11.526	1.323	1.323	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.000	-0.003	12.801	-1.240	-1.240	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.032	-0.013	12.275	0.886	0.886	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.001	-0.001	15.809	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.014	0.003	15.367	0.414	0.414	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.780	-0.882	19.858	-12.775	-12.775	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.001	-0.014	21.208	-0.653	-0.653	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.003	0.014	21.962	-0.187	-0.187	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.000	-0.014	19.693	-0.488	-0.488	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.051	0.009	16.963	-0.970	-0.970	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.905	-0.950	17.445	-14.743	-14.743	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.003	-0.001	17.186	-0.513	-0.513	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.049	-0.012	11.953	-1.055	-1.055	0.000	0.000	0.000	0.000
265	A	266	CYS	0	-0.075	-0.035	12.820	-1.615	-1.615	0.000	0.000	0.000	0.000
266	A	267	ALA	-1	-0.900	-0.936	15.212	-16.387	-16.387	0.000	0.000	0.000	0.000

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