FMO DATABASE

FMODB ID: 4GK9N

Calculation Name: 4KT7-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4KT7

Chain ID: B

ChEMBL ID:

UniProt ID: C7RFG6

Base Structure: X-ray

Registration Date: 2025-10-06

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2868825.402795
FMO2-HF: Nuclear repulsion	2778163.090721
FMO2-HF: Total energy	-90662.312073
FMO2-MP2: Total energy	-90931.565792

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-12.512	-2.467	0.98	-4.66	-6.364	0.017

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.131 / q_NPA : -0.082

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	B	5	LYS	1	0.912	0.983	2.467	-19.848	-13.598	0.650	-3.143	-3.757	0.003
4	B	6	PHE	0	0.067	0.052	4.677	0.325	0.399	-0.001	-0.014	-0.059	0.000
5	B	7	ILE	0	-0.032	-0.028	3.754	1.745	2.097	0.005	-0.094	-0.262	0.001
100	B	102	LEU	0	-0.073	-0.026	2.995	-0.571	0.793	0.221	-0.619	-0.967	0.007
123	B	125	LEU	0	0.067	0.035	4.519	-0.724	-0.666	-0.001	-0.011	-0.046	0.000
124	B	126	ARG	1	0.937	0.984	3.134	3.954	5.713	0.103	-0.722	-1.140	0.006
125	B	127	LYS	1	0.852	0.912	4.080	-4.808	-4.620	0.003	-0.057	-0.133	0.000
6	B	8	SER	0	0.010	-0.015	7.888	-1.064	-1.064	0.000	0.000	0.000	0.000
7	B	9	ALA	0	-0.027	-0.012	11.408	0.513	0.513	0.000	0.000	0.000	0.000
8	B	10	ILE	0	-0.005	0.004	13.796	-0.294	-0.294	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.001	0.002	17.229	0.031	0.031	0.000	0.000	0.000	0.000
10	B	12	THR	0	-0.023	-0.011	19.926	-0.127	-0.127	0.000	0.000	0.000	0.000
11	B	13	ALA	0	0.010	-0.012	23.063	-0.052	-0.052	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.043	0.011	26.513	-0.063	-0.063	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.004	0.011	28.381	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	16	SER	-1	-0.813	-0.913	30.716	0.501	0.501	0.000	0.000	0.000	0.000
15	B	17	GLY	0	-0.051	-0.002	29.732	-0.035	-0.035	0.000	0.000	0.000	0.000
16	B	18	LEU	0	-0.021	-0.023	29.159	0.003	0.003	0.000	0.000	0.000	0.000
17	B	19	ARG	1	0.899	0.955	32.383	-0.355	-0.355	0.000	0.000	0.000	0.000
18	B	20	MET	0	-0.003	0.040	35.350	0.011	0.011	0.000	0.000	0.000	0.000
19	B	21	ARG	0	-0.053	-0.058	34.488	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	22	SER	0	0.026	0.017	35.820	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.773	0.888	37.404	-0.341	-0.341	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.020	0.009	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	25	ASN	0	0.007	-0.012	40.918	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.922	0.955	40.610	-0.300	-0.300	0.000	0.000	0.000	0.000
25	B	27	PRO	0	0.004	0.009	39.856	0.010	0.010	0.000	0.000	0.000	0.000
26	B	28	TYR	0	0.056	0.025	34.990	0.006	0.006	0.000	0.000	0.000	0.000
27	B	29	ILE	0	-0.031	-0.011	29.984	-0.028	-0.028	0.000	0.000	0.000	0.000
28	B	30	GLU	-1	-0.921	-0.967	32.852	0.236	0.236	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.031	-0.023	30.769	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	32	GLY	0	0.023	0.007	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	GLY	0	-0.030	-0.002	34.147	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	34	ARG	1	0.857	0.926	26.574	-0.193	-0.193	0.000	0.000	0.000	0.000
33	B	35	LYS	1	0.968	0.981	30.347	-0.258	-0.258	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.005	-0.006	27.336	0.011	0.011	0.000	0.000	0.000	0.000
35	B	37	LEU	0	0.039	0.022	23.788	0.024	0.024	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.780	-0.894	24.601	0.309	0.309	0.000	0.000	0.000	0.000
37	B	39	ILE	0	-0.048	-0.002	24.902	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	40	THR	0	-0.020	-0.020	20.724	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	41	LEU	0	0.004	0.014	20.130	0.073	0.073	0.000	0.000	0.000	0.000
40	B	42	ASP	-1	-0.763	-0.846	20.402	0.226	0.226	0.000	0.000	0.000	0.000
41	B	43	THR	0	-0.072	-0.024	18.359	-0.115	-0.115	0.000	0.000	0.000	0.000
42	B	44	VAL	0	0.010	-0.008	14.831	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	45	SER	0	-0.017	-0.013	15.319	0.019	0.019	0.000	0.000	0.000	0.000
44	B	46	ARG	1	0.834	0.930	16.922	-0.191	-0.191	0.000	0.000	0.000	0.000
45	B	47	VAL	0	0.042	0.011	10.602	-0.201	-0.201	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.859	0.927	11.979	0.385	0.385	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.920	-0.965	6.605	-1.450	-1.450	0.000	0.000	0.000	0.000
48	B	50	ILE	0	-0.045	-0.019	7.421	1.631	1.631	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.824	-0.892	8.556	1.655	1.655	0.000	0.000	0.000	0.000
50	B	52	GLU	-1	-0.751	-0.842	11.508	1.521	1.521	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.017	-0.006	13.892	0.348	0.348	0.000	0.000	0.000	0.000
52	B	54	ILE	0	-0.013	0.001	16.614	-0.184	-0.184	0.000	0.000	0.000	0.000
53	B	55	LEU	0	0.005	-0.001	19.171	0.072	0.072	0.000	0.000	0.000	0.000
54	B	56	VAL	0	0.012	0.013	21.510	-0.044	-0.044	0.000	0.000	0.000	0.000
55	B	57	ILE	0	0.000	-0.002	24.121	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	58	ARG	1	0.822	0.905	27.675	-0.492	-0.492	0.000	0.000	0.000	0.000
57	B	59	LYS	1	0.955	0.978	31.383	-0.441	-0.441	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.883	-0.932	33.379	0.400	0.400	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.841	-0.937	31.877	0.438	0.438	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.804	-0.872	31.119	0.440	0.440	0.000	0.000	0.000	0.000
61	B	63	ASP	-1	-0.851	-0.924	31.799	0.326	0.326	0.000	0.000	0.000	0.000
62	B	64	ILE	0	0.012	0.011	32.357	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	65	ILE	0	-0.050	-0.029	26.936	0.008	0.008	0.000	0.000	0.000	0.000
64	B	66	LYS	1	0.835	0.921	28.515	-0.348	-0.348	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.862	-0.927	29.965	0.255	0.255	0.000	0.000	0.000	0.000
66	B	68	ILE	0	-0.107	-0.060	26.499	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	69	LEU	0	-0.029	-0.034	23.672	0.007	0.007	0.000	0.000	0.000	0.000
68	B	70	GLU	-1	-0.926	-0.949	26.444	0.182	0.182	0.000	0.000	0.000	0.000
69	B	71	LYS	1	0.740	0.892	26.739	-0.282	-0.282	0.000	0.000	0.000	0.000
70	B	72	TYR	0	-0.094	-0.076	22.469	-0.016	-0.016	0.000	0.000	0.000	0.000
71	B	73	ASP	-1	-0.860	-0.906	23.062	0.046	0.046	0.000	0.000	0.000	0.000
72	B	74	GLY	0	-0.032	-0.030	19.284	0.014	0.014	0.000	0.000	0.000	0.000
73	B	75	ASN	0	-0.045	-0.025	15.436	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	76	ILE	0	0.012	0.004	17.527	0.202	0.202	0.000	0.000	0.000	0.000
75	B	77	ARG	1	0.820	0.895	17.391	-1.263	-1.263	0.000	0.000	0.000	0.000
76	B	78	TYR	0	-0.030	-0.034	21.927	0.083	0.083	0.000	0.000	0.000	0.000
77	B	79	VAL	0	0.006	0.003	23.091	-0.021	-0.021	0.000	0.000	0.000	0.000
78	B	80	TYR	0	-0.065	-0.068	25.689	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	81	GLY	0	0.034	0.009	27.064	0.072	0.072	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.027	-0.026	28.002	-0.063	-0.063	0.000	0.000	0.000	0.000
81	B	83	THR	0	0.002	-0.006	30.266	0.013	0.013	0.000	0.000	0.000	0.000
82	B	84	THR	0	0.018	0.011	28.368	-0.019	-0.019	0.000	0.000	0.000	0.000
83	B	85	ARG	1	0.849	0.904	21.278	-1.301	-1.301	0.000	0.000	0.000	0.000
84	B	86	GLU	-1	-0.770	-0.859	24.006	1.099	1.099	0.000	0.000	0.000	0.000
85	B	87	LEU	0	0.007	0.004	24.287	0.080	0.080	0.000	0.000	0.000	0.000
86	B	88	SER	0	0.000	-0.012	25.657	0.002	0.002	0.000	0.000	0.000	0.000
87	B	89	THR	0	-0.029	-0.025	19.526	0.068	0.068	0.000	0.000	0.000	0.000
88	B	90	PHE	0	0.013	0.002	20.673	0.133	0.133	0.000	0.000	0.000	0.000
89	B	91	GLU	-1	-0.855	-0.904	22.435	0.954	0.954	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.020	-0.001	20.385	0.007	0.007	0.000	0.000	0.000	0.000
91	B	93	LEU	0	-0.031	-0.029	15.981	0.137	0.137	0.000	0.000	0.000	0.000
92	B	94	LYS	1	0.762	0.870	18.466	-0.892	-0.892	0.000	0.000	0.000	0.000
93	B	95	ALA	0	-0.014	0.012	20.455	-0.056	-0.056	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.057	-0.018	13.937	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	ASP	-1	-0.815	-0.894	14.104	1.139	1.139	0.000	0.000	0.000	0.000
96	B	98	PRO	0	-0.051	-0.039	15.006	0.312	0.312	0.000	0.000	0.000	0.000
97	B	99	GLN	0	-0.088	-0.055	11.713	-0.075	-0.075	0.000	0.000	0.000	0.000
98	B	100	SER	0	-0.059	-0.026	10.680	0.697	0.697	0.000	0.000	0.000	0.000
99	B	101	GLU	-1	-0.931	-0.986	6.631	5.063	5.063	0.000	0.000	0.000	0.000
101	B	103	VAL	0	0.028	0.018	7.735	-1.202	-1.202	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.003	0.006	10.705	0.193	0.193	0.000	0.000	0.000	0.000
103	B	105	THR	0	0.007	0.001	12.359	-0.354	-0.354	0.000	0.000	0.000	0.000
104	B	106	HIS	0	0.071	0.010	16.166	0.129	0.129	0.000	0.000	0.000	0.000
105	B	107	ASP	-1	-0.780	-0.880	18.595	0.926	0.926	0.000	0.000	0.000	0.000
106	B	108	GLY	0	0.054	0.008	22.395	-0.045	-0.045	0.000	0.000	0.000	0.000
107	B	109	VAL	0	-0.035	-0.015	23.660	-0.069	-0.069	0.000	0.000	0.000	0.000
108	B	110	ARG	1	0.820	0.900	22.128	-0.954	-0.954	0.000	0.000	0.000	0.000
109	B	111	PRO	0	0.025	0.020	22.623	0.062	0.062	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.012	-0.023	23.892	-0.051	-0.051	0.000	0.000	0.000	0.000
111	B	113	ALA	0	-0.020	0.014	18.684	-0.037	-0.037	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.012	-0.053	18.711	-0.031	-0.031	0.000	0.000	0.000	0.000
113	B	115	GLU	-1	-0.862	-0.954	14.967	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	116	GLU	-1	-0.890	-0.944	14.355	-0.385	-0.385	0.000	0.000	0.000	0.000
115	B	117	LEU	0	-0.077	-0.027	14.110	0.124	0.124	0.000	0.000	0.000	0.000
116	B	118	PHE	0	0.039	0.022	12.722	0.417	0.417	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.056	0.041	9.776	0.720	0.720	0.000	0.000	0.000	0.000
118	B	120	LYS	1	0.816	0.904	9.378	-0.245	-0.245	0.000	0.000	0.000	0.000
119	B	121	THR	0	-0.052	-0.044	10.782	0.304	0.304	0.000	0.000	0.000	0.000
120	B	122	ILE	0	0.067	0.031	5.324	1.231	1.231	0.000	0.000	0.000	0.000
121	B	123	ASN	0	-0.016	-0.013	5.829	2.099	2.099	0.000	0.000	0.000	0.000
122	B	124	ALA	0	-0.066	-0.024	6.973	-0.433	-0.433	0.000	0.000	0.000	0.000
126	B	128	ASN	0	-0.066	-0.035	7.096	-1.935	-1.935	0.000	0.000	0.000	0.000
127	B	129	LYS	1	0.991	1.002	7.683	-3.338	-3.338	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.067	0.045	9.707	0.011	0.011	0.000	0.000	0.000	0.000
129	B	131	VAL	0	-0.043	-0.008	9.092	-0.297	-0.297	0.000	0.000	0.000	0.000
130	B	132	ILE	0	0.048	0.021	12.327	-0.063	-0.063	0.000	0.000	0.000	0.000
131	B	133	THR	0	-0.001	-0.005	15.312	-0.227	-0.227	0.000	0.000	0.000	0.000
132	B	134	ALA	0	0.019	0.001	17.431	-0.070	-0.070	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.052	-0.012	20.888	-0.052	-0.052	0.000	0.000	0.000	0.000
134	B	136	LYS	1	0.843	0.927	23.913	-0.384	-0.384	0.000	0.000	0.000	0.000
135	B	137	SER	0	0.004	-0.004	26.613	-0.024	-0.024	0.000	0.000	0.000	0.000
136	B	138	LYS	1	0.849	0.938	29.786	-0.351	-0.351	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.864	-0.919	32.792	0.340	0.340	0.000	0.000	0.000	0.000
138	B	140	THR	0	-0.068	-0.032	33.762	0.024	0.024	0.000	0.000	0.000	0.000
139	B	141	VAL	0	0.038	0.020	31.714	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	142	LYS	1	0.889	0.924	34.929	-0.320	-0.320	0.000	0.000	0.000	0.000
141	B	143	ILE	0	-0.001	0.012	33.170	0.021	0.021	0.000	0.000	0.000	0.000
142	B	144	ILE	0	-0.018	-0.017	37.221	-0.026	-0.026	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.776	-0.881	39.757	0.338	0.338	0.000	0.000	0.000	0.000
144	B	146	ASP	-1	-0.943	-0.981	42.384	0.358	0.358	0.000	0.000	0.000	0.000
145	B	147	ASP	-1	-0.938	-0.956	43.817	0.277	0.277	0.000	0.000	0.000	0.000
146	B	148	MET	0	-0.126	-0.061	43.393	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	149	TYR	0	-0.043	-0.012	45.602	-0.020	-0.020	0.000	0.000	0.000	0.000
148	B	150	VAL	0	-0.091	-0.061	41.167	0.017	0.017	0.000	0.000	0.000	0.000
149	B	151	ASP	-1	-0.880	-0.921	39.596	0.369	0.369	0.000	0.000	0.000	0.000
150	B	152	PHE	0	0.001	-0.020	34.125	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	153	THR	0	-0.038	-0.017	36.982	0.003	0.003	0.000	0.000	0.000	0.000
152	B	154	PRO	0	0.016	0.021	32.074	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	155	ASN	0	0.036	0.013	31.701	-0.026	-0.026	0.000	0.000	0.000	0.000
154	B	156	ARG	1	0.993	0.974	30.912	-0.270	-0.270	0.000	0.000	0.000	0.000
155	B	157	ASP	-1	-0.846	-0.906	29.088	0.326	0.326	0.000	0.000	0.000	0.000
156	B	158	TYR	0	-0.020	-0.021	25.459	0.004	0.004	0.000	0.000	0.000	0.000
157	B	159	VAL	0	0.005	0.023	26.455	0.063	0.063	0.000	0.000	0.000	0.000
158	B	160	TYR	0	-0.077	-0.062	22.429	-0.059	-0.059	0.000	0.000	0.000	0.000
159	B	161	ASN	0	0.019	0.021	25.317	0.054	0.054	0.000	0.000	0.000	0.000
160	B	162	ILE	0	0.037	0.010	21.422	0.006	0.006	0.000	0.000	0.000	0.000
161	B	163	GLN	0	-0.045	-0.018	20.344	-0.099	-0.099	0.000	0.000	0.000	0.000
162	B	164	THR	0	-0.020	0.012	18.506	0.085	0.085	0.000	0.000	0.000	0.000
163	B	165	PRO	0	0.056	0.027	14.282	-0.200	-0.200	0.000	0.000	0.000	0.000
164	B	166	GLN	0	-0.040	-0.028	14.709	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	167	ALA	0	0.002	0.001	9.716	0.075	0.075	0.000	0.000	0.000	0.000
166	B	168	PHE	0	-0.010	-0.008	10.474	-0.117	-0.117	0.000	0.000	0.000	0.000
167	B	169	ASP	-1	-0.853	-0.931	8.421	6.857	6.857	0.000	0.000	0.000	0.000
168	B	170	LYS	1	0.954	0.981	9.330	-3.591	-3.591	0.000	0.000	0.000	0.000
169	B	171	LYS	1	0.946	0.962	11.343	-3.727	-3.727	0.000	0.000	0.000	0.000
170	B	172	LEU	0	-0.021	-0.009	12.475	-0.378	-0.378	0.000	0.000	0.000	0.000
171	B	173	ILE	0	0.011	0.003	13.578	-0.392	-0.392	0.000	0.000	0.000	0.000
172	B	174	TYR	0	-0.042	-0.002	15.482	-0.302	-0.302	0.000	0.000	0.000	0.000
173	B	175	ALA	0	0.060	0.032	17.426	-0.215	-0.215	0.000	0.000	0.000	0.000
174	B	176	MET	0	-0.044	-0.017	17.583	-0.267	-0.267	0.000	0.000	0.000	0.000
175	B	177	TYR	0	-0.017	-0.043	19.073	-0.216	-0.216	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.925	-0.972	21.462	1.235	1.235	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.884	0.941	22.392	-1.339	-1.339	0.000	0.000	0.000	0.000
178	B	180	TYR	0	0.005	0.003	23.830	-0.084	-0.084	0.000	0.000	0.000	0.000
179	B	181	LEU	0	-0.022	-0.008	25.149	-0.086	-0.086	0.000	0.000	0.000	0.000
180	B	182	ALA	0	-0.041	0.001	27.446	-0.070	-0.070	0.000	0.000	0.000	0.000
181	B	183	SER	0	-0.057	-0.042	28.461	-0.033	-0.033	0.000	0.000	0.000	0.000
182	B	184	GLU	-1	-0.913	-0.953	30.509	0.625	0.625	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.061	-0.026	27.486	-0.032	-0.032	0.000	0.000	0.000	0.000
184	B	186	LYS	1	0.944	0.968	29.159	-0.630	-0.630	0.000	0.000	0.000	0.000
185	B	187	VAL	0	-0.006	-0.001	23.927	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.028	-0.031	24.184	-0.053	-0.053	0.000	0.000	0.000	0.000
187	B	189	ASP	-1	-0.808	-0.862	20.484	1.465	1.465	0.000	0.000	0.000	0.000
188	B	190	ASP	-1	-0.770	-0.846	18.078	1.680	1.680	0.000	0.000	0.000	0.000
189	B	191	SER	0	-0.061	-0.059	17.470	0.112	0.112	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.093	0.054	18.548	0.005	0.005	0.000	0.000	0.000	0.000
191	B	193	LEU	0	-0.011	-0.004	19.471	-0.084	-0.084	0.000	0.000	0.000	0.000
192	B	194	PHE	0	-0.061	-0.049	14.253	0.090	0.090	0.000	0.000	0.000	0.000
193	B	195	GLU	-1	-0.937	-0.967	19.802	1.067	1.067	0.000	0.000	0.000	0.000
194	B	196	PHE	0	-0.026	-0.013	23.267	-0.076	-0.076	0.000	0.000	0.000	0.000
195	B	197	PHE	0	-0.051	-0.028	22.168	-0.068	-0.068	0.000	0.000	0.000	0.000
196	B	198	ASP	-1	-0.923	-0.950	22.745	1.025	1.025	0.000	0.000	0.000	0.000
197	B	199	ARG	1	0.798	0.884	16.670	-1.820	-1.820	0.000	0.000	0.000	0.000
198	B	200	ASP	-1	-0.872	-0.929	18.212	1.282	1.282	0.000	0.000	0.000	0.000
199	B	201	GLU	-1	-0.950	-0.965	13.209	2.541	2.541	0.000	0.000	0.000	0.000
200	B	202	LYS	1	0.949	0.970	15.482	-1.446	-1.446	0.000	0.000	0.000	0.000
201	B	203	VAL	0	0.051	0.035	14.103	0.400	0.400	0.000	0.000	0.000	0.000
202	B	204	LYS	1	0.857	0.938	11.916	-1.812	-1.812	0.000	0.000	0.000	0.000
203	B	205	VAL	0	0.034	0.018	14.237	0.136	0.136	0.000	0.000	0.000	0.000
204	B	206	VAL	0	-0.030	-0.018	12.522	-0.117	-0.117	0.000	0.000	0.000	0.000
205	B	207	HIS	0	0.014	0.015	15.796	-0.067	-0.067	0.000	0.000	0.000	0.000
206	B	208	GLY	0	0.057	0.027	18.519	-0.015	-0.015	0.000	0.000	0.000	0.000
207	B	209	GLU	-1	-0.801	-0.874	20.031	0.358	0.358	0.000	0.000	0.000	0.000
208	B	210	TYR	0	-0.033	-0.066	22.998	0.016	0.016	0.000	0.000	0.000	0.000
209	B	211	SER	0	0.015	0.019	26.026	0.006	0.006	0.000	0.000	0.000	0.000
210	B	212	ASN	0	-0.019	-0.009	20.497	-0.051	-0.051	0.000	0.000	0.000	0.000
211	B	213	ILE	0	0.002	-0.005	24.519	0.078	0.078	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.865	0.939	25.911	-0.804	-0.804	0.000	0.000	0.000	0.000
213	B	215	ILE	0	-0.035	-0.012	28.186	-0.049	-0.049	0.000	0.000	0.000	0.000
214	B	216	THR	0	-0.051	-0.041	30.925	0.023	0.023	0.000	0.000	0.000	0.000
215	B	217	THR	0	0.033	0.003	33.480	-0.035	-0.035	0.000	0.000	0.000	0.000
216	B	218	GLN	0	0.030	0.011	36.623	0.012	0.012	0.000	0.000	0.000	0.000
217	B	219	GLU	-1	-0.828	-0.927	38.623	0.280	0.280	0.000	0.000	0.000	0.000
218	B	220	ASP	-1	-0.736	-0.836	33.075	0.403	0.403	0.000	0.000	0.000	0.000
219	B	221	ILE	0	0.019	0.006	34.259	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	222	ILE	0	-0.024	0.004	35.672	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.009	-0.006	31.654	-0.020	-0.020	0.000	0.000	0.000	0.000
222	B	224	ALA	0	0.023	0.002	31.647	-0.014	-0.014	0.000	0.000	0.000	0.000
223	B	225	ASN	0	-0.027	-0.027	32.884	-0.027	-0.027	0.000	0.000	0.000	0.000
224	B	226	ALA	0	0.010	0.005	35.448	-0.021	-0.021	0.000	0.000	0.000	0.000
225	B	227	TYR	0	-0.091	-0.043	26.314	-0.018	-0.018	0.000	0.000	0.000	0.000
226	B	228	LEU	0	0.015	-0.002	29.063	-0.016	-0.016	0.000	0.000	0.000	0.000
227	B	229	GLN	0	-0.081	-0.029	32.264	-0.025	-0.025	0.000	0.000	0.000	0.000
228	B	230	ARG	0	0.001	0.030	31.830	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)