FMO DATABASE

FMODB ID: YZ3G2

Calculation Name: 5KJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KJP

Chain ID: A

ChEMBL ID:

UniProt ID: P96404

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2853147.678134
FMO2-HF: Nuclear repulsion	2761514.688962
FMO2-HF: Total energy	-91632.989172
FMO2-MP2: Total energy	-91902.158951

3D Structure

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.
-18.603	-20.39	13.34	-6.153	-5.398	0.061

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 : -1 / q_Mulliken : -0.937 / q_NPA : -0.969

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	-0.780	-0.895	3.140	33.975	36.094	0.094	-0.997	-1.215	-0.001
4	A	14	VAL	0	-0.034	-0.009	5.613	-1.908	-1.908	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.032	-0.007	3.119	-1.051	-0.479	0.057	-0.166	-0.463	0.001
6	A	16	VAL	0	0.012	-0.005	6.944	-2.672	-2.672	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.809	-0.857	10.266	23.631	23.631	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.033	-0.008	12.281	-0.527	-0.527	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.825	0.878	13.676	-20.300	-20.300	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.873	-0.940	18.275	13.020	13.020	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.824	0.901	21.079	-11.570	-11.570	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.019	0.009	18.630	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.001	0.003	15.162	0.667	0.667	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.006	-0.002	12.815	-0.437	-0.437	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.006	0.000	11.670	1.771	1.771	0.000	0.000	0.000	0.000
16	A	26	THR	0	0.014	-0.005	8.285	-1.160	-1.160	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.023	-0.003	8.103	3.272	3.272	0.000	0.000	0.000	0.000
18	A	28	ASN	0	-0.054	-0.047	1.772	-19.816	-24.303	13.190	-4.989	-3.714	0.061
19	A	29	ARG	1	0.800	0.888	5.278	-21.443	-21.434	-0.001	-0.001	-0.006	0.000
20	A	30	PRO	0	0.103	0.060	5.616	-5.402	-5.402	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.914	0.944	7.690	-39.348	-39.348	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.045	-0.015	10.072	-2.618	-2.618	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.950	0.966	11.886	-21.751	-21.751	0.000	0.000	0.000	0.000
24	A	34	ASN	0	-0.009	-0.017	9.224	1.335	1.335	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.017	0.021	11.533	-1.159	-1.159	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.040	0.015	12.925	1.689	1.689	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.006	-0.008	10.201	-1.359	-1.359	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.040	0.014	14.175	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.004	0.010	9.047	-0.411	-0.411	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.007	-0.001	9.481	0.262	0.262	0.000	0.000	0.000	0.000
31	A	41	SER	0	-0.017	-0.018	11.467	-0.547	-0.547	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.850	0.892	13.324	-18.008	-18.008	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.039	0.019	10.918	-0.364	-0.364	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.026	-0.021	11.901	-0.290	-0.290	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.017	0.002	14.213	-0.804	-0.804	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.811	-0.889	13.720	17.645	17.645	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.011	0.014	13.134	-0.529	-0.529	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.004	0.000	15.125	-0.791	-0.791	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.793	-0.872	18.521	13.185	13.185	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.011	-0.003	14.722	0.169	0.169	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.007	-0.004	18.571	-0.518	-0.518	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.762	-0.862	20.187	11.732	11.732	0.000	0.000	0.000	0.000
43	A	53	GLY	0	-0.040	-0.010	22.253	-0.594	-0.594	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.832	-0.904	20.797	13.368	13.368	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.012	-0.016	22.978	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	56	GLY	0	-0.044	-0.027	23.926	-0.422	-0.422	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.018	0.011	18.547	0.317	0.317	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.052	-0.037	22.846	-0.600	-0.600	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.010	0.003	22.072	-0.386	-0.386	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.042	0.034	17.890	0.555	0.555	0.000	0.000	0.000	0.000
51	A	61	ILE	0	-0.016	-0.004	17.149	-0.704	-0.704	0.000	0.000	0.000	0.000
52	A	62	LEU	0	-0.001	0.010	13.755	1.177	1.177	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.010	-0.019	12.301	-0.776	-0.776	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.006	0.022	11.444	1.308	1.308	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.025	0.001	8.139	-0.638	-0.638	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.034	-0.029	9.216	-0.219	-0.219	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.028	0.024	10.351	-1.352	-1.352	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.035	-0.034	12.998	-2.037	-2.037	0.000	0.000	0.000	0.000
59	A	69	PHE	0	-0.063	0.002	13.208	1.864	1.864	0.000	0.000	0.000	0.000
60	A	70	CYS	0	0.001	0.010	13.970	0.887	0.887	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.003	-0.001	15.598	-1.276	-1.276	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.036	0.022	17.389	-0.965	-0.965	0.000	0.000	0.000	0.000
63	A	73	MET	0	0.004	0.003	17.314	1.085	1.085	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.806	-0.893	14.720	19.320	19.320	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.042	0.007	17.555	-0.470	-0.470	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.865	0.931	15.897	-18.887	-18.887	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.005	0.004	15.591	-0.426	-0.426	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.029	0.003	17.495	-0.453	-0.453	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.019	-0.005	20.767	-0.498	-0.498	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.796	0.893	14.509	-17.410	-17.410	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.012	0.011	20.711	0.020	0.020	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.826	-0.911	14.328	19.417	19.417	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.004	-0.008	17.992	-0.612	-0.612	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.024	-0.017	17.125	0.559	0.559	0.000	0.000	0.000	0.000
75	A	85	VAL	0	0.002	0.010	18.842	0.400	0.400	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.018	0.006	19.070	-0.430	-0.430	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.864	-0.942	22.283	10.434	10.434	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.025	0.026	25.102	0.236	0.236	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.788	0.856	20.444	-14.024	-14.024	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.061	0.051	22.774	0.119	0.119	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.053	-0.036	18.593	0.639	0.639	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.041	0.014	17.317	0.342	0.342	0.000	0.000	0.000	0.000
83	A	93	PHE	0	-0.016	-0.030	17.320	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.004	0.031	20.778	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.902	-0.966	23.317	11.164	11.164	0.000	0.000	0.000	0.000
86	A	96	ARG	1	0.832	0.918	22.812	-12.793	-12.793	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.001	0.000	23.502	0.473	0.473	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.021	0.010	21.493	-0.280	-0.280	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.031	-0.051	23.959	-0.562	-0.562	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.763	0.881	23.848	-12.817	-12.817	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.041	-0.013	24.745	0.194	0.194	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.009	0.001	18.516	0.558	0.558	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.001	0.003	21.117	-0.529	-0.529	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.004	0.007	19.116	0.913	0.913	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.009	-0.002	17.224	-0.721	-0.721	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.013	-0.018	17.091	1.312	1.312	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.738	-0.868	15.871	16.301	16.301	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.028	0.015	17.559	0.549	0.549	0.000	0.000	0.000	0.000
99	A	109	TYR	0	-0.001	-0.011	18.154	-0.914	-0.914	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.022	0.018	18.000	1.115	1.115	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.016	0.007	19.925	-0.860	-0.860	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.019	0.010	21.042	0.650	0.650	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.054	0.022	20.894	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.003	-0.008	18.863	0.311	0.311	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.006	-0.019	19.663	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.818	-0.910	22.940	11.872	11.872	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.033	-0.014	16.390	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.011	-0.007	20.563	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.028	-0.013	22.066	-0.381	-0.381	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.031	0.002	22.378	-0.527	-0.527	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.015	0.007	21.466	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.802	-0.886	23.437	11.292	11.292	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.054	-0.026	24.940	-0.468	-0.468	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.010	-0.003	22.903	0.693	0.693	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.007	0.002	22.094	-0.598	-0.598	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.002	0.001	21.743	0.754	0.754	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.044	0.037	20.807	-0.576	-0.576	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.829	0.897	22.781	-10.939	-10.939	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.909	-0.955	22.402	13.812	13.812	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.078	-0.040	21.225	0.347	0.347	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.040	-0.033	22.358	-0.747	-0.747	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.015	0.005	22.748	0.751	0.751	0.000	0.000	0.000	0.000
123	A	133	GLY	0	0.061	0.027	24.911	-0.388	-0.388	0.000	0.000	0.000	0.000
124	A	134	ILE	0	-0.020	-0.004	25.381	0.561	0.561	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.025	0.015	25.506	-0.406	-0.406	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.808	-0.922	25.803	11.818	11.818	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.049	0.027	28.934	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.778	0.902	29.896	-10.368	-10.368	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.862	0.931	26.401	-11.777	-11.777	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.002	0.010	30.887	0.017	0.017	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.068	-0.027	27.972	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.048	0.004	30.766	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.011	0.005	27.956	0.263	0.263	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.004	-0.010	28.326	-0.228	-0.228	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.035	0.027	25.029	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.001	-0.016	25.571	0.285	0.285	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.000	-0.009	27.628	-0.192	-0.192	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.017	-0.028	28.579	-0.257	-0.257	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.040	-0.016	31.008	-0.288	-0.288	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.894	0.949	26.016	-11.465	-11.465	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.007	0.014	29.417	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	152	PRO	0	-0.029	-0.034	31.662	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.847	-0.907	32.906	9.137	9.137	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.800	0.892	26.521	-11.143	-11.143	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.003	0.021	32.127	0.022	0.022	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.010	0.001	34.936	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	157	TYR	0	0.077	0.026	37.637	0.083	0.083	0.000	0.000	0.000	0.000
148	A	158	ALA	0	-0.002	-0.010	38.649	0.097	0.097	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.034	0.027	34.936	0.010	0.010	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.012	0.018	34.179	0.223	0.223	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.009	-0.006	34.826	0.190	0.190	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.918	-0.960	36.369	8.433	8.433	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.002	0.009	31.107	0.133	0.133	0.000	0.000	0.000	0.000
154	A	164	ALA	0	-0.026	-0.010	32.518	0.235	0.235	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.050	-0.027	33.576	0.036	0.036	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.020	-0.015	34.661	0.045	0.045	0.000	0.000	0.000	0.000
157	A	167	GLY	0	-0.006	-0.012	30.917	0.111	0.111	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.906	-0.948	29.873	9.865	9.865	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.029	-0.027	26.230	0.324	0.324	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.001	-0.005	27.796	-0.397	-0.397	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.005	-0.002	27.417	0.467	0.467	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.056	0.029	25.200	-0.339	-0.339	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.836	-0.920	27.268	10.088	10.088	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.907	0.949	30.498	-8.932	-8.932	0.000	0.000	0.000	0.000
165	A	175	ALA	0	0.006	-0.016	28.448	-0.234	-0.234	0.000	0.000	0.000	0.000
166	A	176	HIS	0	-0.078	-0.043	29.919	-0.253	-0.253	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.874	-0.924	31.362	8.624	8.624	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.092	-0.048	33.241	-0.286	-0.286	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.018	0.013	33.519	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.037	-0.001	27.411	0.105	0.105	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.019	-0.014	25.968	0.386	0.386	0.000	0.000	0.000	0.000
172	A	182	ASN	0	-0.001	0.008	27.674	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.003	-0.010	26.308	-0.346	-0.346	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.001	0.016	26.126	0.443	0.443	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.028	-0.012	23.049	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.806	-0.896	24.792	11.309	11.309	0.000	0.000	0.000	0.000
177	A	187	PRO	0	0.011	0.008	21.745	0.568	0.568	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.035	-0.008	17.825	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.059	-0.043	18.136	0.395	0.395	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.026	0.010	18.790	-0.481	-0.481	0.000	0.000	0.000	0.000
181	A	191	LEU	0	0.005	-0.009	13.992	-0.361	-0.361	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.856	-0.930	18.041	16.187	16.187	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.037	-0.014	20.515	-0.679	-0.679	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.009	-0.015	19.947	-0.567	-0.567	0.000	0.000	0.000	0.000
185	A	195	ILE	0	0.009	0.007	17.546	-0.284	-0.284	0.000	0.000	0.000	0.000
186	A	196	ALA	0	0.033	0.033	21.807	-0.534	-0.534	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.056	-0.032	24.953	-0.609	-0.609	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.038	-0.002	22.450	-0.448	-0.448	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.894	-0.948	23.738	12.600	12.600	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.875	0.936	26.253	-10.568	-10.568	0.000	0.000	0.000	0.000
191	A	201	ILE	0	0.006	0.007	26.569	-0.444	-0.444	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.054	-0.026	24.506	-0.184	-0.184	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.023	0.003	27.804	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.083	-0.031	30.980	-0.703	-0.703	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.055	0.029	32.004	0.168	0.168	0.000	0.000	0.000	0.000
196	A	206	PRO	0	0.028	0.017	29.807	0.018	0.018	0.000	0.000	0.000	0.000
197	A	207	LEU	0	0.029	0.004	31.464	0.085	0.085	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.022	0.011	33.974	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.006	0.012	29.283	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	210	VAL	0	0.025	0.011	28.825	0.052	0.052	0.000	0.000	0.000	0.000
201	A	211	ALA	0	-0.002	0.001	31.389	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.029	-0.028	34.107	-0.231	-0.231	0.000	0.000	0.000	0.000
203	A	213	LYS	1	0.801	0.892	25.903	-11.822	-11.822	0.000	0.000	0.000	0.000
204	A	214	ARG	1	0.811	0.883	32.313	-8.663	-8.663	0.000	0.000	0.000	0.000
205	A	215	ILE	0	0.001	0.009	33.768	-0.147	-0.147	0.000	0.000	0.000	0.000
206	A	216	ILE	0	-0.005	0.009	34.237	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.065	-0.052	30.459	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.760	-0.860	33.881	8.597	8.597	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.043	-0.032	36.465	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.828	0.907	31.046	-9.634	-9.634	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.026	-0.001	38.654	-0.106	-0.106	0.000	0.000	0.000	0.000
212	A	222	TRP	0	-0.052	-0.018	39.439	-0.190	-0.190	0.000	0.000	0.000	0.000
213	A	223	SER	0	0.033	0.016	43.167	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.052	-0.011	46.667	0.023	0.023	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.914	-0.954	48.467	6.064	6.064	0.000	0.000	0.000	0.000
216	A	226	THR	0	-0.023	-0.007	46.537	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	227	MET	0	-0.009	0.022	44.388	0.114	0.114	0.000	0.000	0.000	0.000
218	A	228	PHE	0	0.034	0.007	44.859	0.117	0.117	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.003	-0.004	46.758	0.036	0.036	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.817	-0.895	42.735	7.107	7.107	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.029	0.017	41.646	0.244	0.244	0.000	0.000	0.000	0.000
222	A	232	MET	0	-0.010	-0.007	42.580	0.137	0.137	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.777	0.870	42.705	-6.981	-6.981	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.026	-0.007	37.408	0.099	0.099	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.002	0.002	39.969	0.100	0.100	0.000	0.000	0.000	0.000
226	A	236	VAL	0	0.015	0.009	42.193	0.025	0.025	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.007	0.004	39.449	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.019	0.020	37.626	0.088	0.088	0.000	0.000	0.000	0.000
229	A	239	PHE	0	-0.010	-0.005	40.111	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	240	THR	0	-0.066	-0.030	43.328	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.053	-0.015	39.006	0.040	0.040	0.000	0.000	0.000	0.000
232	A	242	ASN	0	0.024	-0.038	39.257	-0.291	-0.291	0.000	0.000	0.000	0.000
233	A	243	ASP	-1	-0.731	-0.863	35.196	8.822	8.822	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.007	0.020	38.898	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.959	0.981	41.740	-6.992	-6.992	0.000	0.000	0.000	0.000
236	A	246	GLU	-1	-0.748	-0.853	38.508	7.795	7.795	0.000	0.000	0.000	0.000
237	A	247	GLY	0	-0.001	-0.002	40.376	0.010	0.010	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.033	-0.013	41.103	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.038	-0.021	44.120	-0.132	-0.132	0.000	0.000	0.000	0.000
240	A	250	ALA	0	0.017	0.013	40.614	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	251	PHE	0	-0.002	-0.001	42.457	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.029	-0.009	44.071	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	253	GLU	-1	-0.877	-0.930	44.901	6.920	6.920	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.870	0.939	44.242	-6.518	-6.518	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.733	0.847	39.828	-7.562	-7.562	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.967	0.972	32.961	-9.335	-9.335	0.000	0.000	0.000	0.000
247	A	257	PRO	0	0.025	0.022	36.061	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.890	0.935	34.908	-8.263	-8.263	0.000	0.000	0.000	0.000
249	A	259	TRP	0	-0.038	-0.028	32.118	-0.313	-0.313	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.047	-0.030	33.305	0.114	0.114	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.013	0.002	32.252	0.196	0.196	0.000	0.000	0.000	0.000
252	A	262	THR	0	-0.043	-0.001	33.273	-0.163	-0.163	0.000	0.000	0.000	0.000

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