FMO DATABASE

FMODB ID: JYN99

Calculation Name: 5KJP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5KJP

Chain ID: A

ChEMBL ID:

UniProt ID: P96404

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2853252.833096
FMO2-HF: Nuclear repulsion	2761619.96401
FMO2-HF: Total energy	-91632.869086
FMO2-MP2: Total energy	-91901.892756

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
-16.092	-17.379	12.469	-5.586	-5.596	0.044

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.039

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	13	GLU	-1	-0.764	-0.875	3.029	0.879	3.292	0.146	-1.089	-1.470	-0.007
5	A	15	LEU	0	-0.047	-0.012	2.833	-3.484	-2.682	0.173	-0.276	-0.699	0.001
18	A	28	ASN	0	-0.067	-0.052	1.796	-9.960	-14.462	12.151	-4.219	-3.430	0.050
19	A	29	ARG	1	0.804	0.888	5.498	0.761	0.761	-0.001	-0.002	0.003	0.000
4	A	14	VAL	0	-0.013	-0.001	5.599	2.899	2.899	0.000	0.000	0.000	0.000
6	A	16	VAL	0	0.020	-0.001	6.509	0.004	0.004	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.821	-0.863	9.945	3.353	3.353	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.030	-0.016	12.172	-0.270	-0.270	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.819	0.877	13.919	-3.025	-3.025	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.875	-0.945	18.509	0.862	0.862	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.836	0.915	21.333	-0.397	-0.397	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.010	0.004	18.643	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	23	LEU	0	-0.001	0.000	14.897	0.099	0.099	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.013	0.006	12.419	0.038	0.038	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.003	-0.001	11.537	0.019	0.019	0.000	0.000	0.000	0.000
16	A	26	THR	0	0.011	-0.004	8.148	0.358	0.358	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.001	0.001	8.075	0.241	0.241	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.071	0.048	5.712	-2.067	-2.067	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.906	0.937	7.812	-7.834	-7.834	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.031	-0.007	10.243	-0.951	-0.951	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.955	0.970	11.990	-3.800	-3.800	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.009	-0.008	9.186	0.387	0.387	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.024	0.026	11.613	-0.484	-0.484	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.029	0.007	13.018	-0.158	-0.158	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.001	-0.014	9.993	0.407	0.407	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.041	0.013	14.345	0.096	0.096	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.016	0.008	9.007	0.017	0.017	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.010	-0.008	9.496	0.011	0.011	0.000	0.000	0.000	0.000
31	A	41	SER	0	-0.008	-0.018	11.436	0.294	0.294	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.824	0.885	13.209	3.080	3.080	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.036	0.014	10.632	0.058	0.058	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.014	-0.017	11.659	0.461	0.461	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.008	0.006	13.996	0.166	0.166	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.820	-0.892	13.866	-2.716	-2.716	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.012	0.009	12.881	0.157	0.157	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.002	0.003	14.980	0.282	0.282	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.805	-0.879	18.488	-0.947	-0.947	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.025	-0.014	14.746	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.001	-0.001	18.525	0.100	0.100	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.755	-0.859	19.988	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	53	GLY	0	-0.030	-0.017	22.334	0.031	0.031	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.839	-0.914	20.972	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	55	ALA	0	0.012	0.000	23.145	0.109	0.109	0.000	0.000	0.000	0.000
46	A	56	GLY	0	-0.023	-0.013	23.224	0.087	0.087	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.036	-0.004	18.409	0.144	0.144	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.029	-0.019	22.732	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.014	0.000	22.011	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.021	0.018	17.769	0.013	0.013	0.000	0.000	0.000	0.000
51	A	61	ILE	0	-0.010	0.002	17.003	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.000	0.016	13.555	0.164	0.164	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.002	-0.022	12.103	0.138	0.138	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.015	0.022	11.095	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.013	-0.001	7.705	0.151	0.151	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.042	-0.035	8.780	-0.270	-0.270	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.021	0.024	10.201	-0.725	-0.725	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.009	-0.019	12.848	-0.738	-0.738	0.000	0.000	0.000	0.000
59	A	69	PHE	0	-0.063	0.000	13.193	0.474	0.474	0.000	0.000	0.000	0.000
60	A	70	CYS	0	-0.015	0.004	13.884	0.006	0.006	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.013	-0.006	15.536	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.037	0.027	17.452	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	73	MET	0	0.004	0.008	17.300	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.817	-0.913	14.354	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.013	-0.008	17.233	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.888	0.949	16.045	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.009	0.010	15.287	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.031	0.005	17.254	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.004	-0.001	20.682	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.795	0.893	14.304	2.585	2.585	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.019	0.019	20.843	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.826	-0.915	14.409	-2.890	-2.890	0.000	0.000	0.000	0.000
73	A	83	ASN	0	0.000	-0.005	18.212	0.385	0.385	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.025	-0.022	16.991	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.007	0.006	18.755	0.097	0.097	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.028	-0.003	18.984	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.846	-0.932	22.225	-0.588	-0.588	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.013	0.007	24.654	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.772	0.844	20.294	1.120	1.120	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.092	0.071	22.727	0.130	0.130	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.051	-0.037	18.390	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.049	0.021	17.168	0.198	0.198	0.000	0.000	0.000	0.000
83	A	93	PHE	0	-0.020	-0.030	17.028	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.001	0.020	20.611	0.041	0.041	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.930	-0.975	23.148	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	96	ARG	1	0.863	0.957	22.745	0.567	0.567	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.016	0.005	22.898	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.027	0.010	21.218	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.028	-0.046	23.656	0.065	0.065	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.767	0.887	23.733	0.081	0.081	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.032	-0.011	24.559	0.008	0.008	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.008	0.002	18.392	0.040	0.040	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.011	-0.004	21.025	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.004	0.001	19.085	0.124	0.124	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.036	0.012	17.180	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.030	-0.017	17.032	0.383	0.383	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.731	-0.868	15.715	2.921	2.921	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.016	0.012	17.372	0.042	0.042	0.000	0.000	0.000	0.000
99	A	109	TYR	0	-0.017	-0.018	17.632	-0.324	-0.324	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.026	0.015	17.601	0.238	0.238	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.012	0.015	19.794	-0.191	-0.191	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.016	0.011	20.859	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.051	0.016	21.124	0.026	0.026	0.000	0.000	0.000	0.000
104	A	114	GLY	0	-0.012	-0.016	18.947	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.020	-0.014	19.680	0.080	0.080	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.842	-0.914	22.896	0.176	0.176	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.028	-0.013	16.449	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.008	-0.005	20.598	0.000	0.000	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.028	-0.015	22.106	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.049	-0.018	22.358	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.005	0.011	21.204	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.803	-0.881	23.224	0.402	0.402	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.032	-0.013	24.844	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.019	-0.008	22.797	0.083	0.083	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.019	0.000	22.149	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.022	0.003	21.759	0.145	0.145	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.047	0.047	20.894	-0.104	-0.104	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.844	0.911	22.785	-1.320	-1.320	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.889	-0.950	21.922	2.085	2.085	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.082	-0.042	20.940	0.011	0.011	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.023	-0.026	22.047	-0.183	-0.183	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.029	0.014	22.396	0.117	0.117	0.000	0.000	0.000	0.000
123	A	133	GLY	0	0.045	0.016	24.549	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	134	ILE	0	-0.023	-0.005	25.126	0.033	0.033	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.024	0.018	25.019	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.817	-0.931	25.510	0.396	0.396	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.053	0.037	28.547	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.776	0.884	29.853	-0.624	-0.624	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.865	0.928	26.056	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.009	0.016	30.600	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.079	-0.036	27.661	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.030	-0.003	30.346	0.041	0.041	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.019	0.006	27.483	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.036	0.012	27.493	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.029	0.020	24.741	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.004	-0.019	25.751	0.046	0.046	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.005	-0.006	27.602	0.050	0.050	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.019	-0.027	28.313	0.030	0.030	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.038	-0.010	31.131	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.911	0.951	26.086	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.009	0.016	29.422	0.038	0.038	0.000	0.000	0.000	0.000
142	A	152	PRO	0	-0.029	-0.035	31.623	0.028	0.028	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.893	-0.919	33.268	0.201	0.201	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.820	0.913	25.996	-0.602	-0.602	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.001	0.019	31.845	0.046	0.046	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.012	0.000	34.649	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	157	TYR	0	0.061	0.024	37.765	0.014	0.014	0.000	0.000	0.000	0.000
148	A	158	ALA	0	-0.008	-0.006	38.688	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.035	0.018	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.007	0.010	34.132	0.026	0.026	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.007	-0.003	34.797	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.912	-0.960	36.413	0.488	0.488	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.002	0.007	30.788	0.005	0.005	0.000	0.000	0.000	0.000
154	A	164	ALA	0	-0.018	-0.009	32.334	0.008	0.008	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.045	-0.023	33.699	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.017	-0.014	34.262	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	GLY	0	0.011	0.011	30.733	0.001	0.001	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.894	-0.949	29.738	0.648	0.648	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.052	-0.033	25.683	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.011	0.006	27.500	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.014	-0.003	27.032	0.087	0.087	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.042	0.027	24.879	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.854	-0.927	26.963	1.067	1.067	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.915	0.952	30.314	-0.706	-0.706	0.000	0.000	0.000	0.000
165	A	175	ALA	0	0.015	-0.010	28.075	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	176	HIS	0	-0.083	-0.035	29.816	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.885	-0.937	31.314	0.673	0.673	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.079	-0.041	33.066	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.019	0.013	33.369	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.041	-0.004	27.166	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.026	-0.015	25.700	0.046	0.046	0.000	0.000	0.000	0.000
172	A	182	ASN	0	0.011	0.008	27.612	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	183	VAL	0	0.002	-0.011	26.383	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	184	LEU	0	-0.009	0.010	26.160	0.081	0.081	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.025	-0.004	22.882	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.835	-0.916	24.556	1.475	1.475	0.000	0.000	0.000	0.000
177	A	187	PRO	0	0.000	0.003	21.339	0.156	0.156	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.036	-0.009	17.401	0.065	0.065	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.054	-0.041	18.002	0.104	0.104	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.020	-0.004	18.918	-0.206	-0.206	0.000	0.000	0.000	0.000
181	A	191	LEU	0	-0.016	-0.010	13.770	-0.161	-0.161	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.845	-0.930	17.852	2.508	2.508	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.027	-0.011	20.402	-0.239	-0.239	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.012	-0.011	19.831	-0.200	-0.200	0.000	0.000	0.000	0.000
185	A	195	ILE	0	-0.002	0.005	17.378	-0.168	-0.168	0.000	0.000	0.000	0.000
186	A	196	ALA	0	0.039	0.028	21.656	-0.181	-0.181	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.057	-0.031	24.680	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.033	0.004	22.271	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.896	-0.950	23.815	1.189	1.189	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.894	0.942	26.004	-0.922	-0.922	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.022	0.000	26.249	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.059	-0.045	24.484	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.013	0.006	27.816	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.056	-0.010	31.063	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.069	0.030	31.800	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	206	PRO	0	0.007	0.003	29.593	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	LEU	0	0.027	0.014	31.347	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.030	0.014	34.060	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.021	0.006	29.059	0.006	0.006	0.000	0.000	0.000	0.000
200	A	210	VAL	0	0.021	0.005	28.628	0.011	0.011	0.000	0.000	0.000	0.000
201	A	211	ALA	0	0.003	0.006	31.209	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.031	-0.027	33.803	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	213	LYS	1	0.805	0.886	25.528	-0.271	-0.271	0.000	0.000	0.000	0.000
204	A	214	ARG	1	0.826	0.899	31.922	0.033	0.033	0.000	0.000	0.000	0.000
205	A	215	ILE	0	-0.002	0.001	33.459	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	216	ILE	0	-0.009	0.008	33.599	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.073	-0.050	30.127	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.791	-0.877	33.533	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.041	-0.039	36.217	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.867	0.923	30.886	-0.227	-0.227	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.010	0.006	38.468	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	222	TRP	0	-0.038	-0.009	39.118	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	223	SER	0	0.048	0.041	43.107	0.014	0.014	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.044	-0.008	46.612	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.921	-0.952	48.487	0.050	0.050	0.000	0.000	0.000	0.000
216	A	226	THR	0	-0.037	-0.035	46.757	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	227	MET	0	-0.010	0.010	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	228	PHE	0	0.030	0.003	44.429	0.004	0.004	0.000	0.000	0.000	0.000
219	A	229	ALA	0	0.002	0.000	46.480	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.838	-0.904	42.312	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.025	0.013	41.328	0.006	0.006	0.000	0.000	0.000	0.000
222	A	232	MET	0	-0.007	-0.004	42.235	0.003	0.003	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.788	0.878	42.234	0.047	0.047	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.033	-0.007	37.032	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	235	LEU	0	0.003	0.005	39.566	0.010	0.010	0.000	0.000	0.000	0.000
226	A	236	VAL	0	0.025	0.010	41.897	0.007	0.007	0.000	0.000	0.000	0.000
227	A	237	PRO	0	-0.002	0.004	39.027	0.003	0.003	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.019	0.027	37.351	0.005	0.005	0.000	0.000	0.000	0.000
229	A	239	PHE	0	-0.019	-0.017	39.884	0.012	0.012	0.000	0.000	0.000	0.000
230	A	240	THR	0	-0.084	-0.049	43.008	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.044	-0.007	38.851	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	242	ASN	0	-0.055	-0.064	39.286	0.019	0.019	0.000	0.000	0.000	0.000
233	A	243	ASP	-1	-0.728	-0.852	34.841	0.168	0.168	0.000	0.000	0.000	0.000
234	A	244	ALA	0	-0.008	0.004	38.493	0.031	0.031	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.947	0.977	41.329	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	246	GLU	-1	-0.751	-0.859	38.415	0.225	0.225	0.000	0.000	0.000	0.000
237	A	247	GLY	0	0.011	-0.003	40.078	0.023	0.023	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.035	-0.013	40.725	0.019	0.019	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.037	-0.015	44.197	0.006	0.006	0.000	0.000	0.000	0.000
240	A	250	ALA	0	0.011	0.007	40.633	0.009	0.009	0.000	0.000	0.000	0.000
241	A	251	PHE	0	-0.003	0.006	42.184	0.020	0.020	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.028	-0.011	43.970	0.009	0.009	0.000	0.000	0.000	0.000
243	A	253	GLU	-1	-0.884	-0.944	44.948	0.211	0.211	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.874	0.946	44.278	-0.269	-0.269	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.723	0.841	39.857	-0.218	-0.218	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.968	0.969	32.912	-0.584	-0.584	0.000	0.000	0.000	0.000
247	A	257	PRO	0	0.022	0.029	36.108	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.878	0.923	34.720	-0.232	-0.232	0.000	0.000	0.000	0.000
249	A	259	TRP	0	-0.046	-0.029	32.055	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.058	-0.045	32.856	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.009	-0.009	32.177	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	262	THR	-1	-0.812	-0.885	33.132	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)