FMO DATABASE

FMODB ID: 98ZV2

Calculation Name: 1JYK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JYK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3136389.719996
FMO2-HF: Nuclear repulsion	3043592.989317
FMO2-HF: Total energy	-92796.730678
FMO2-MP2: Total energy	-93073.313651

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
53.363	59.438	23.531	-14.277	-15.328	0.119

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.829 / q_NPA : -0.916

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	5	ARG	1	0.808	0.894	2.520	-71.789	-65.203	1.328	-3.592	-4.323	0.029
4	A	6	VAL	0	0.000	0.008	4.262	8.131	8.412	0.001	-0.059	-0.223	0.000
5	A	7	LYS	1	0.785	0.893	1.861	-125.394	-132.482	21.088	-7.972	-6.028	0.091
6	A	8	ALA	0	0.002	-0.004	6.804	-3.460	-3.460	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.010	0.022	7.223	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.004	-0.003	10.986	-1.792	-1.792	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.005	0.000	14.264	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.021	-0.024	16.892	-1.181	-1.181	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.009	0.004	19.303	-0.650	-0.650	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.014	0.006	21.088	-0.637	-0.637	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.060	0.019	23.918	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.024	0.016	27.044	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.035	0.022	28.329	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.771	0.864	26.502	-11.943	-11.943	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.030	0.001	28.134	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.801	0.897	32.577	-8.663	-8.663	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.062	-0.062	35.401	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.025	0.005	32.494	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.000	-0.012	29.314	0.017	0.017	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.846	-0.856	31.875	8.543	8.543	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.036	-0.035	33.228	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.023	0.022	28.889	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.050	0.054	24.878	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.930	0.930	22.641	-13.885	-13.885	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.016	0.005	21.539	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.032	-0.024	22.934	0.201	0.201	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.010	0.020	25.843	-0.475	-0.475	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.046	-0.030	27.996	0.193	0.193	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.030	0.021	28.389	-0.319	-0.319	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.023	-0.026	30.473	0.126	0.126	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.060	-0.027	32.253	0.073	0.073	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.855	0.915	24.454	-12.744	-12.744	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.034	-0.005	24.782	0.007	0.007	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.054	0.019	24.341	0.339	0.339	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.031	0.010	17.688	0.335	0.335	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.760	-0.849	19.939	13.650	13.650	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.006	-0.011	21.340	0.258	0.258	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.045	-0.024	18.157	1.017	1.017	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.011	-0.002	16.119	0.905	0.905	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.791	-0.857	16.963	14.342	14.342	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.011	0.009	19.182	0.181	0.181	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.011	0.006	12.682	0.388	0.388	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.879	0.925	14.465	-18.968	-18.968	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.938	-0.956	15.889	14.419	14.419	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.786	0.895	15.626	-17.066	-17.066	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.032	-0.007	14.084	0.711	0.711	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.044	-0.011	9.335	2.238	2.238	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.015	-0.037	10.696	-2.096	-2.096	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.816	-0.858	5.849	46.831	46.831	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.030	0.008	8.035	2.020	2.020	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.007	0.016	6.439	-2.177	-2.177	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.006	-0.005	10.840	-0.851	-0.851	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.016	0.016	12.136	-0.546	-0.546	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.000	-0.010	15.923	-1.182	-1.182	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.074	0.004	19.506	0.275	0.275	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.060	-0.030	22.500	-0.476	-0.476	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.023	-0.011	25.316	0.234	0.234	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.913	0.956	22.100	-12.606	-12.606	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.831	-0.914	23.229	12.269	12.269	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.049	-0.032	25.610	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.035	-0.004	20.058	0.069	0.069	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.851	-0.910	21.085	14.917	14.917	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.047	-0.051	21.505	0.499	0.499	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.012	0.007	18.826	0.091	0.091	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.847	0.924	17.178	-14.923	-14.923	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.947	-0.974	18.063	14.013	14.013	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.774	0.906	20.745	-13.194	-13.194	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.048	-0.075	16.976	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.002	0.020	15.265	0.958	0.958	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.045	-0.008	12.955	1.583	1.583	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.738	0.813	5.718	-44.820	-44.820	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.023	-0.009	12.972	0.216	0.216	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.017	0.005	11.952	0.012	0.012	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.052	-0.026	15.274	-0.679	-0.679	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.061	0.022	17.885	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.906	-0.969	19.478	13.584	13.584	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.841	0.925	21.862	-13.181	-13.181	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.041	-0.013	22.298	-0.353	-0.353	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.044	-0.023	23.279	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.898	-0.924	25.903	11.031	11.031	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.038	-0.041	21.730	-0.401	-0.401	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.025	0.024	23.215	0.441	0.441	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.030	-0.032	18.844	0.541	0.541	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.054	0.032	17.161	1.222	1.222	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.015	-0.008	16.320	1.171	1.171	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.031	-0.023	16.184	0.446	0.446	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.023	0.020	10.186	1.184	1.184	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.000	0.002	11.679	2.172	2.172	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.033	-0.018	12.468	1.192	1.192	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.029	-0.010	8.597	0.709	0.709	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.830	0.923	7.743	-19.532	-19.532	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.860	-0.924	6.414	33.380	33.380	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.829	-0.888	3.368	65.787	66.850	0.036	-0.423	-0.676	0.003
96	A	98	LEU	0	-0.038	-0.011	4.314	5.096	5.302	0.000	-0.033	-0.172	0.000
97	A	99	ALA	0	0.011	-0.008	2.767	-6.268	-4.831	0.425	-0.759	-1.103	0.005
98	A	100	ASN	0	-0.051	-0.053	2.671	4.574	7.507	0.442	-1.218	-2.158	-0.008
99	A	101	SER	0	0.044	0.028	4.997	2.256	2.372	-0.001	-0.005	-0.109	0.000
100	A	102	TYR	0	-0.016	-0.030	7.263	-4.610	-4.610	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.012	0.004	10.480	1.970	1.970	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.029	-0.031	12.695	-1.420	-1.420	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.852	-0.917	15.932	16.476	16.476	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.019	-0.025	19.134	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.836	-0.905	20.767	12.896	12.896	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.053	0.032	21.705	-1.072	-1.072	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.001	-0.006	23.734	0.389	0.389	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.020	-0.011	19.712	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.026	0.012	24.338	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.785	0.871	25.225	-11.846	-11.846	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.067	-0.023	19.361	1.032	1.032	0.000	0.000	0.000	0.000
112	A	114	MET	0	0.023	0.014	18.509	0.079	0.079	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.007	0.014	15.059	0.479	0.479	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.844	0.878	14.780	-18.021	-18.021	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.024	0.012	11.546	0.409	0.409	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.791	-0.857	11.456	19.811	19.811	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.003	0.014	11.507	-1.042	-1.042	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.037	-0.023	9.982	1.641	1.641	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.932	0.984	10.625	-16.005	-16.005	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.039	0.013	10.793	0.822	0.822	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.084	-0.039	12.256	-1.933	-1.933	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.070	0.031	15.278	1.030	1.030	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.000	-0.018	14.782	-0.589	-0.589	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.009	-0.017	19.894	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.007	0.015	23.326	-0.315	-0.315	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.103	-0.070	26.737	0.131	0.131	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.770	0.854	29.191	-11.050	-11.050	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.821	-0.907	32.065	8.509	8.509	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.973	-0.979	35.412	8.239	8.239	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.075	-0.018	32.226	0.169	0.169	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.051	-0.049	32.653	-0.418	-0.418	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.067	-0.033	30.425	0.053	0.053	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.850	-0.898	27.861	11.593	11.593	0.000	0.000	0.000	0.000
134	A	136	TRP	0	-0.048	-0.032	22.038	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.010	-0.026	26.252	0.236	0.236	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.005	-0.003	21.506	0.242	0.242	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.017	0.002	25.325	-0.442	-0.442	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.051	-0.065	24.116	0.504	0.504	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.037	0.021	25.884	-0.427	-0.427	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.907	-0.966	26.730	10.045	10.045	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.907	-0.944	23.056	12.353	12.353	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.082	-0.041	22.111	0.615	0.615	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.883	0.946	18.435	-13.700	-13.700	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.048	-0.040	19.903	-0.625	-0.625	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.054	-0.031	21.404	0.129	0.129	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.888	-0.973	24.172	11.458	11.458	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.012	0.007	20.397	0.162	0.162	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.007	0.000	25.050	-0.185	-0.185	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.034	0.000	28.154	0.211	0.211	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.992	-0.980	30.365	8.612	8.612	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.032	0.006	32.663	-0.283	-0.283	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.950	0.975	33.979	-8.102	-8.102	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.001	0.008	33.982	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.030	0.020	31.264	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.794	0.882	26.230	-11.382	-11.382	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.046	0.036	26.098	0.138	0.138	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.010	0.015	20.472	0.403	0.403	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.039	0.003	22.025	-0.253	-0.253	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.070	0.050	19.669	-0.261	-0.261	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.040	-0.023	16.411	0.819	0.819	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.001	0.012	14.870	-0.513	-0.513	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.020	-0.009	7.764	1.552	1.552	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.040	0.023	8.757	-2.536	-2.536	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.736	-0.829	6.648	28.956	28.956	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.006	-0.019	2.580	0.151	0.599	0.213	-0.205	-0.455	-0.001
166	A	168	PRO	0	0.011	0.000	4.657	-0.519	-0.426	-0.001	-0.011	-0.081	0.000
167	A	169	THR	0	-0.005	-0.026	7.951	-1.832	-1.832	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.007	0.003	6.547	-1.144	-1.144	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.947	-0.962	7.585	24.635	24.635	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.881	0.937	9.079	-19.383	-19.383	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.028	0.022	11.645	-1.086	-1.086	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.016	0.013	8.456	-1.409	-1.409	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.046	-0.018	11.844	-1.911	-1.911	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.040	-0.035	14.754	-1.345	-1.345	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.027	0.004	12.227	-1.050	-1.050	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.871	-0.935	13.925	20.481	20.481	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.939	0.962	16.647	-15.065	-15.065	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.067	0.044	19.279	-0.794	-0.794	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.042	-0.027	18.291	-0.562	-0.562	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.073	-0.035	19.958	-0.574	-0.574	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.036	-0.025	22.527	-0.666	-0.666	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.078	-0.032	24.982	-0.456	-0.456	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.963	-0.976	24.172	11.864	11.864	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.020	-0.016	21.097	0.466	0.466	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.019	0.003	22.880	0.294	0.294	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.849	-0.922	24.818	11.256	11.256	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.077	-0.014	21.768	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.023	0.013	21.050	0.158	0.158	0.000	0.000	0.000	0.000
189	A	191	TRP	0	0.020	-0.021	14.028	0.727	0.727	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.823	-0.912	17.140	16.902	16.902	0.000	0.000	0.000	0.000
191	A	193	ASN	0	0.007	-0.020	18.892	-0.212	-0.212	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.053	-0.007	16.461	-0.158	-0.158	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.012	0.012	15.589	0.953	0.953	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.871	0.923	18.232	-12.680	-12.680	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.861	-0.914	21.782	12.275	12.275	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.044	-0.034	18.675	0.138	0.138	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.017	0.032	19.034	0.315	0.315	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.885	0.955	19.853	-11.946	-11.946	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.945	-0.960	17.873	13.594	13.594	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.065	-0.025	13.639	1.065	1.065	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.901	-0.938	14.310	15.102	15.102	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.005	-0.002	14.120	1.232	1.232	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.032	-0.019	15.261	-1.358	-1.358	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.014	-0.001	18.137	0.691	0.691	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.933	-0.958	19.258	14.522	14.522	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.837	-0.904	21.234	11.094	11.094	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.002	0.004	21.683	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.810	-0.880	25.422	10.750	10.750	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.046	0.019	28.307	0.259	0.259	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.010	0.004	30.074	0.263	0.263	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.010	-0.017	25.030	0.070	0.070	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.006	-0.002	21.929	0.420	0.420	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.052	-0.041	25.883	-0.565	-0.565	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.717	-0.830	26.449	11.718	11.718	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.053	-0.031	27.616	-0.603	-0.603	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.720	-0.851	28.796	11.553	11.553	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.041	-0.052	30.693	-0.321	-0.321	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.003	-0.004	33.746	0.064	0.064	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.006	-0.020	35.652	0.059	0.059	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.774	-0.838	32.852	9.341	9.341	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.004	-0.018	32.129	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.935	0.956	33.940	-8.233	-8.233	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.856	0.925	36.398	-8.947	-8.947	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.011	0.020	29.876	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.777	-0.865	34.073	9.573	9.573	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.950	-0.974	35.843	7.711	7.711	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.068	-0.038	34.793	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.063	-0.034	30.844	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.852	0.960	35.060	-7.924	-7.924	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)