FMO DATABASE

FMODB ID: MN41Z

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	OptAll
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	-3141211.293044
FMO2-HF: Nuclear repulsion	3048414.026785
FMO2-HF: Total energy	-92797.266259
FMO2-MP2: Total energy	-93073.751379

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.
43.958	47.097	25.747	-14.291	-14.595	0.141

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 : -0.796 / q_NPA : -0.898

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	0.807	0.888	2.471	-72.957	-67.144	2.408	-3.724	-4.497	0.039
4	A	6	VAL	0	0.003	0.021	4.058	8.046	8.315	0.004	-0.065	-0.208	0.000
5	A	7	LYS	1	0.790	0.899	1.833	-127.353	-135.683	22.308	-8.130	-5.849	0.092
6	A	8	ALA	0	0.014	0.001	6.365	-4.464	-4.464	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.014	0.026	7.470	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.010	-0.011	11.095	-1.727	-1.727	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.015	0.006	14.822	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.002	-0.019	17.314	-1.195	-1.195	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.045	-0.003	19.437	-0.884	-0.884	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.035	0.032	21.237	-0.596	-0.596	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.014	-0.007	24.042	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.059	0.030	27.173	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.012	-0.001	28.293	-0.156	-0.156	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.772	0.866	26.790	-11.898	-11.898	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.011	0.008	28.467	-0.273	-0.273	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.802	0.892	32.928	-8.651	-8.651	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.041	-0.049	35.965	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.021	0.009	32.684	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.024	0.009	29.271	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.860	-0.867	31.936	8.509	8.509	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.049	-0.040	33.659	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.011	0.016	28.620	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.039	0.042	24.852	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.842	0.877	22.139	-14.263	-14.263	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.010	0.013	21.634	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.032	-0.021	23.026	0.181	0.181	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.006	0.013	25.959	-0.486	-0.486	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.039	-0.020	27.860	0.327	0.327	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.015	-0.001	28.339	-0.305	-0.305	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.023	-0.020	30.361	0.146	0.146	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.057	-0.020	32.335	0.042	0.042	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.863	0.918	24.297	-12.796	-12.796	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.034	-0.009	24.915	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.039	0.018	24.503	0.359	0.359	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.037	0.014	17.674	0.321	0.321	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.759	-0.847	19.849	13.668	13.668	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.006	-0.010	20.968	0.349	0.349	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.037	-0.023	17.875	1.105	1.105	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.011	-0.001	16.076	1.015	1.015	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.797	-0.857	16.662	14.466	14.466	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.019	0.009	18.631	0.297	0.297	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.026	0.019	12.354	0.543	0.543	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.862	0.921	14.333	-18.958	-18.958	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.907	-0.944	15.590	14.685	14.685	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.763	0.888	15.139	-17.402	-17.402	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.004	0.004	13.514	1.031	1.031	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.022	0.006	9.119	2.116	2.116	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.056	-0.061	10.735	-2.267	-2.267	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.821	-0.867	5.933	45.567	45.567	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.022	0.012	7.996	2.378	2.378	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.003	0.004	6.540	-1.946	-1.946	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.001	-0.001	11.034	-0.758	-0.758	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.018	0.017	12.203	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.007	-0.020	16.072	-1.164	-1.164	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.058	-0.002	19.728	0.285	0.285	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.058	-0.036	22.762	-0.532	-0.532	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.023	-0.013	25.082	0.335	0.335	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.893	0.941	22.427	-12.292	-12.292	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.802	-0.886	23.236	12.320	12.320	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.050	-0.043	25.748	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.041	0.005	20.364	0.098	0.098	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.842	-0.910	21.364	14.927	14.927	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.042	-0.045	21.682	0.430	0.430	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.004	0.001	18.813	0.143	0.143	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.856	0.921	17.423	-14.698	-14.698	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.967	-0.979	18.181	13.985	13.985	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.777	0.897	20.950	-13.114	-13.114	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.046	-0.066	17.132	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.001	0.012	15.419	0.892	0.892	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.051	-0.009	13.002	1.458	1.458	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.757	0.821	5.790	-44.599	-44.599	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.017	-0.001	12.983	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.010	0.001	12.268	0.109	0.109	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.047	-0.017	15.636	-0.649	-0.649	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.051	0.012	18.177	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.879	-0.962	19.595	13.543	13.543	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.797	0.903	22.266	-12.908	-12.908	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.040	-0.017	22.504	-0.305	-0.305	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.036	-0.021	23.563	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.874	-0.913	26.212	11.088	11.088	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.016	-0.024	22.071	-0.395	-0.395	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.000	0.014	23.440	0.469	0.469	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.028	-0.032	19.183	0.619	0.619	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.059	0.038	17.414	1.272	1.272	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.000	-0.004	16.539	1.167	1.167	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.024	-0.024	16.481	0.455	0.455	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.033	0.029	10.264	1.201	1.201	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.005	-0.003	11.956	2.065	2.065	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.027	-0.016	12.832	1.094	1.094	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.034	-0.012	8.977	0.407	0.407	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.789	0.896	7.970	-19.119	-19.119	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.830	-0.909	6.704	31.859	31.859	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.829	-0.881	3.402	62.327	63.279	0.027	-0.367	-0.612	0.003
96	A	98	LEU	0	-0.024	-0.007	4.438	5.035	5.169	-0.001	-0.014	-0.119	0.000
97	A	99	ALA	0	0.012	-0.001	2.717	-7.270	-5.745	0.818	-0.923	-1.420	0.009
98	A	100	ASN	0	-0.040	-0.046	3.214	6.785	8.924	0.107	-0.918	-1.328	-0.001
99	A	101	SER	0	0.019	0.015	5.297	1.757	1.902	-0.001	-0.005	-0.139	0.000
100	A	102	TYR	0	-0.018	-0.038	7.134	-5.110	-5.110	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.012	0.004	10.197	2.376	2.376	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.014	0.000	12.705	-1.571	-1.571	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.807	-0.904	16.083	16.054	16.054	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.022	-0.013	19.305	-0.456	-0.456	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.793	-0.883	20.681	12.857	12.857	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.007	0.015	21.746	-1.059	-1.059	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.018	0.008	23.203	0.461	0.461	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.010	-0.011	19.856	0.105	0.105	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.012	0.009	24.416	-0.132	-0.132	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.795	0.877	24.996	-12.275	-12.275	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.045	-0.015	18.836	1.041	1.041	0.000	0.000	0.000	0.000
112	A	114	MET	0	-0.012	-0.009	19.260	0.206	0.206	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.008	0.026	14.682	0.411	0.411	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.829	0.868	14.724	-18.478	-18.478	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.026	0.013	11.475	0.352	0.352	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.800	-0.867	11.432	20.573	20.573	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.009	0.006	11.937	-1.060	-1.060	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.025	-0.018	10.445	1.863	1.863	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.885	0.958	11.184	-16.270	-16.270	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.027	-0.005	11.092	0.976	0.976	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.070	-0.036	12.738	-2.010	-2.010	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.018	-0.004	15.795	0.931	0.931	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.005	-0.011	15.014	-0.828	-0.828	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.015	-0.019	20.079	-0.279	-0.279	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.008	-0.003	23.624	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.084	-0.059	27.052	0.150	0.150	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.745	0.826	29.143	-11.068	-11.068	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.816	-0.903	32.182	8.558	8.558	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.949	-0.972	35.328	8.219	8.219	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.086	-0.016	32.320	0.133	0.133	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.038	-0.038	32.992	-0.399	-0.399	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.062	-0.037	30.795	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.855	-0.916	27.811	11.710	11.710	0.000	0.000	0.000	0.000
134	A	136	TRP	0	-0.032	-0.012	22.277	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.009	-0.014	26.115	0.303	0.303	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.012	-0.007	21.816	0.219	0.219	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.021	-0.004	25.564	-0.466	-0.466	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.035	-0.044	24.381	0.459	0.459	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.034	0.017	25.949	-0.485	-0.485	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.909	-0.960	26.643	10.207	10.207	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.881	-0.945	23.213	12.396	12.396	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.096	-0.044	22.329	0.596	0.596	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.864	0.936	18.311	-14.010	-14.010	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.042	-0.039	20.156	-0.645	-0.645	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.030	-0.004	21.492	0.271	0.271	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.834	-0.934	24.227	11.554	11.554	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.030	-0.005	20.667	0.219	0.219	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.010	0.000	25.314	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.033	-0.005	28.198	0.252	0.252	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.982	-0.969	30.464	8.589	8.589	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.024	-0.005	33.026	-0.228	-0.228	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.935	0.963	34.566	-8.269	-8.269	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.003	0.007	34.263	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.028	0.019	31.380	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.762	0.862	26.337	-11.521	-11.521	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.052	0.038	26.053	0.049	0.049	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.015	0.013	20.613	0.414	0.414	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.011	0.012	22.540	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.030	0.012	20.065	0.040	0.040	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.018	-0.016	16.674	0.796	0.796	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.008	0.005	14.681	-0.390	-0.390	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.000	-0.006	8.089	1.413	1.413	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.034	0.020	9.006	-2.827	-2.827	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.749	-0.828	7.216	29.201	29.201	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.002	-0.014	2.921	-0.382	0.026	0.078	-0.141	-0.345	-0.001
166	A	168	PRO	0	0.007	-0.001	4.921	-0.639	-0.555	-0.001	-0.004	-0.078	0.000
167	A	169	THR	0	0.002	-0.016	7.938	-2.023	-2.023	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.000	-0.004	6.919	-1.170	-1.170	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.955	-0.970	7.581	24.452	24.452	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.824	0.919	9.195	-19.669	-19.669	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.038	0.031	11.915	-0.939	-0.939	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.003	0.001	8.561	-1.380	-1.380	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.038	-0.025	11.977	-1.910	-1.910	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.046	-0.028	14.890	-1.406	-1.406	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.017	0.000	12.573	-1.088	-1.088	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.844	-0.923	13.974	20.406	20.406	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.932	0.967	16.851	-15.137	-15.137	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.072	0.042	19.618	-0.767	-0.767	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.043	-0.020	18.691	-0.564	-0.564	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.042	-0.031	20.226	-0.678	-0.678	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.061	-0.035	22.745	-0.735	-0.735	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.070	-0.023	24.755	-0.498	-0.498	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.950	-0.974	24.188	12.090	12.090	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.026	-0.004	21.291	0.175	0.175	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.027	-0.001	22.994	0.334	0.334	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.859	-0.937	24.889	11.271	11.271	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.067	-0.008	21.988	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	190	TYR	0	0.030	0.010	21.109	0.231	0.231	0.000	0.000	0.000	0.000
189	A	191	TRP	0	0.033	-0.009	14.092	0.655	0.655	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.791	-0.897	17.343	17.130	17.130	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.020	-0.025	18.962	-0.343	-0.343	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.035	-0.002	16.598	-0.271	-0.271	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.019	0.010	15.688	0.900	0.900	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.890	0.921	18.312	-12.555	-12.555	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.854	-0.907	22.169	12.205	12.205	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.043	-0.038	19.026	0.248	0.248	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.000	0.022	19.109	0.312	0.312	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.840	0.920	20.123	-11.856	-11.856	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.927	-0.949	18.211	13.430	13.430	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.071	-0.022	14.252	1.110	1.110	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.890	-0.952	14.082	15.651	15.651	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.015	0.015	14.733	0.935	0.935	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.028	-0.011	15.501	-1.368	-1.368	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.014	0.003	18.619	0.642	0.642	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.887	-0.946	19.550	15.247	15.247	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.804	-0.890	21.635	11.104	11.104	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.005	0.010	22.096	-0.191	-0.191	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.775	-0.865	25.963	11.064	11.064	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.025	0.012	28.630	0.299	0.299	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.029	0.013	30.542	0.132	0.132	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.035	-0.029	25.169	0.070	0.070	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.026	-0.009	22.300	0.483	0.483	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.048	-0.040	25.889	-0.653	-0.653	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.702	-0.810	26.356	11.823	11.823	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.052	-0.033	27.897	-0.583	-0.583	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.747	-0.862	28.959	11.591	11.591	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.045	-0.049	31.079	-0.334	-0.334	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.002	-0.004	34.101	0.081	0.081	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.000	-0.019	36.041	0.062	0.062	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.776	-0.842	33.080	9.322	9.322	0.000	0.000	0.000	0.000
221	A	223	TYR	0	0.013	-0.003	32.384	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.923	0.955	33.878	-8.200	-8.200	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.852	0.916	36.123	-8.986	-8.986	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.012	0.027	29.617	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.775	-0.873	34.051	9.542	9.542	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.887	-0.928	35.887	7.669	7.669	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.052	-0.027	34.224	-0.140	-0.140	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.049	-0.017	30.680	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.777	0.898	34.833	-7.845	-7.845	0.000	0.000	0.000	0.000

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