FMO DATABASE

FMODB ID: 945V2

Calculation Name: 5JD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JD6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2734296.02842
FMO2-HF: Nuclear repulsion	2647362.588283
FMO2-HF: Total energy	-86933.440137
FMO2-MP2: Total energy	-87186.530042

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:ASP)

Summations of interaction energy for fragment #1(A: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.
41.882	56.077	7.304	-9.4	-12.099	0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.934

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	LEU	0	0.005	0.000	3.793	0.293	3.777	-0.041	-1.776	-1.667	0.009
4	A	6	LYS	1	0.824	0.918	6.166	-36.696	-36.696	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.027	-0.036	8.838	-1.291	-1.291	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.796	-0.847	11.524	24.085	24.085	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.016	0.004	14.823	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.743	0.851	17.456	-14.845	-14.845	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.003	0.001	13.698	0.051	0.051	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.023	0.014	10.535	0.165	0.165	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.040	-0.052	7.821	-0.945	-0.945	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.069	0.055	3.100	-8.317	-5.155	0.197	-1.702	-1.657	0.015
13	A	15	GLU	-1	-0.778	-0.896	3.525	21.555	22.041	0.010	-0.220	-0.276	0.001
14	A	16	LYS	1	0.844	0.935	2.006	-52.956	-48.070	6.433	-4.573	-6.746	0.023
15	A	17	GLY	0	0.049	0.027	3.704	-6.785	-6.682	0.011	-0.049	-0.065	0.000
16	A	18	GLU	-1	-1.008	-1.010	7.043	25.280	25.280	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.012	-0.001	10.173	-1.558	-1.558	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.039	0.016	13.152	0.300	0.300	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.009	0.021	12.113	1.817	1.817	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.013	-0.005	11.064	-1.694	-1.694	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.049	-0.020	10.525	2.945	2.945	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.008	0.000	8.814	-2.163	-2.163	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.028	-0.024	12.008	0.216	0.216	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.012	-0.009	11.987	-2.157	-2.157	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.033	-0.025	14.720	-1.186	-1.186	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.045	-0.032	17.119	0.328	0.328	0.000	0.000	0.000	0.000
27	A	29	MET	0	-0.013	-0.010	17.423	-0.196	-0.196	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.020	0.009	14.733	0.159	0.159	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.082	0.054	12.405	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.020	-0.034	7.145	-0.180	-0.180	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.032	-0.021	7.550	1.938	1.938	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.076	-0.053	9.267	-2.388	-2.388	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.059	0.000	8.346	-2.652	-2.652	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.776	-0.865	6.208	42.477	42.477	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.012	0.006	7.288	0.582	0.582	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.021	-0.012	9.460	-0.891	-0.891	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.000	-0.005	2.730	-6.064	-4.112	0.695	-1.077	-1.570	0.013
38	A	40	ASP	-1	-0.819	-0.915	4.912	49.321	49.443	-0.001	-0.003	-0.118	0.000
39	A	41	TYR	0	-0.097	-0.047	6.751	-2.996	-2.996	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.025	-0.007	9.672	-1.367	-1.367	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.023	0.030	5.553	-2.524	-2.524	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.877	-0.928	6.436	35.525	35.525	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.735	0.871	10.082	-26.357	-26.357	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.022	0.021	12.011	-1.544	-1.544	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.036	-0.032	11.417	-1.281	-1.281	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.866	0.937	8.269	-25.716	-25.716	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.037	0.014	6.189	-3.164	-3.164	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.035	-0.028	6.111	5.664	5.664	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.006	0.005	6.181	-4.362	-4.362	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.026	-0.003	8.411	1.090	1.090	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.786	-0.886	10.048	28.377	28.377	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.023	-0.016	13.034	-1.920	-1.920	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.006	0.007	16.581	-0.206	-0.206	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.011	-0.009	17.715	-1.222	-1.222	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.058	-0.010	21.151	-0.820	-0.820	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.042	0.017	20.623	-0.480	-0.480	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.025	0.015	22.900	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.026	-0.016	25.279	-0.589	-0.589	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.025	0.002	28.396	0.202	0.202	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.039	-0.049	30.741	0.048	0.048	0.000	0.000	0.000	0.000
61	A	63	LYS	1	1.010	1.036	26.965	-11.879	-11.879	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.005	0.018	25.488	0.376	0.376	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.011	-0.003	26.668	-0.358	-0.358	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.094	0.034	24.734	0.377	0.377	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.070	0.032	24.752	0.354	0.354	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.146	-0.082	24.198	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.032	0.023	20.657	0.215	0.215	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.075	0.044	20.614	0.685	0.685	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.893	0.929	21.904	-11.299	-11.299	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.006	0.002	15.854	-0.474	-0.474	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.041	0.020	16.028	0.513	0.513	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.814	0.898	18.166	-12.964	-12.964	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.812	-0.887	20.353	14.455	14.455	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.030	-0.005	10.760	0.084	0.084	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.020	0.002	16.229	0.724	0.724	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.799	-0.888	17.374	13.950	13.950	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.102	-0.043	13.818	-0.291	-0.291	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.789	0.880	10.406	-26.951	-26.951	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.011	0.016	16.198	0.076	0.076	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.031	-0.024	11.678	0.029	0.029	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.910	-0.958	18.789	13.016	13.016	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.036	-0.021	20.262	-0.241	-0.241	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.001	0.005	15.740	0.867	0.867	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.030	0.034	15.648	-1.011	-1.011	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.026	-0.003	15.177	1.527	1.527	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.041	0.033	12.604	-0.912	-0.912	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.004	0.004	15.043	1.059	1.059	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.042	0.021	16.314	-0.486	-0.486	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.045	-0.033	18.218	-0.291	-0.291	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.011	-0.014	20.821	-0.516	-0.516	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.063	0.035	17.735	-0.424	-0.424	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.049	0.009	18.697	0.046	0.046	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.059	-0.008	20.627	-0.301	-0.301	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.056	-0.038	19.695	-0.594	-0.594	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.059	0.029	18.718	-0.312	-0.312	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.052	0.037	20.605	-0.498	-0.498	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.045	-0.010	24.205	-0.578	-0.578	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.010	-0.002	21.574	-0.474	-0.474	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.034	0.012	22.428	-0.176	-0.176	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.792	0.889	24.673	-10.983	-10.983	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.146	-0.078	26.513	-0.382	-0.382	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.016	-0.023	24.111	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.039	0.030	24.689	0.519	0.519	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.919	-0.966	25.732	12.047	12.047	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.008	0.007	20.924	0.136	0.136	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.070	-0.038	20.321	0.964	0.964	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.025	-0.011	19.853	-0.527	-0.527	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.020	0.008	20.239	-0.579	-0.579	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.043	-0.019	20.002	0.873	0.873	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.015	0.005	17.561	-0.539	-0.539	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.006	-0.016	19.006	0.701	0.701	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.029	-0.027	17.603	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.073	0.054	20.156	0.629	0.629	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.040	-0.011	21.873	0.420	0.420	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.035	-0.024	23.105	-0.488	-0.488	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.048	0.007	25.823	0.238	0.238	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.036	-0.005	28.229	-0.454	-0.454	0.000	0.000	0.000	0.000
118	A	153	LYS	1	0.957	0.976	20.293	-14.016	-14.016	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.858	-0.967	20.026	12.923	12.923	0.000	0.000	0.000	0.000
120	A	155	ILE	0	0.002	0.015	18.201	0.051	0.051	0.000	0.000	0.000	0.000
121	A	156	VAL	0	-0.008	-0.007	20.765	-0.285	-0.285	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.905	-0.955	22.380	12.437	12.437	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.949	-0.973	18.967	15.812	15.812	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.076	-0.041	22.237	0.105	0.105	0.000	0.000	0.000	0.000
125	A	160	TYR	0	-0.009	-0.014	24.919	-0.769	-0.769	0.000	0.000	0.000	0.000
126	A	161	GLU	-1	-0.778	-0.881	22.661	12.660	12.660	0.000	0.000	0.000	0.000
127	A	162	THR	0	-0.044	-0.039	25.202	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	163	VAL	0	-0.066	-0.032	27.073	-0.374	-0.374	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.000	0.005	29.540	-0.585	-0.585	0.000	0.000	0.000	0.000
130	A	165	ASP	-1	-0.728	-0.847	26.565	11.798	11.798	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.856	0.946	29.187	-9.802	-9.802	0.000	0.000	0.000	0.000
132	A	167	ASN	0	-0.040	-0.036	29.204	-0.503	-0.503	0.000	0.000	0.000	0.000
133	A	168	LYS	1	0.805	0.910	23.020	-13.383	-13.383	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.057	0.037	27.805	0.240	0.240	0.000	0.000	0.000	0.000
135	A	170	VAL	0	0.031	0.006	30.086	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.897	0.955	26.049	-12.154	-12.154	0.000	0.000	0.000	0.000
137	A	172	THR	0	0.042	0.026	26.063	0.363	0.363	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.010	-0.005	27.607	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	174	ALA	0	-0.058	-0.027	29.636	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	175	ILE	0	0.002	-0.002	23.679	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.039	0.024	27.826	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	177	LYS	1	0.972	0.989	29.656	-9.162	-9.162	0.000	0.000	0.000	0.000
143	A	178	SER	0	-0.039	-0.027	29.091	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	179	ALA	0	-0.014	-0.017	27.435	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	180	ILE	0	0.033	0.018	29.209	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	181	ARG	1	0.914	0.963	32.424	-9.344	-9.344	0.000	0.000	0.000	0.000
147	A	182	HIS	0	-0.089	-0.036	30.040	-0.296	-0.296	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.066	0.028	30.686	0.560	0.560	0.000	0.000	0.000	0.000
149	A	184	MET	0	0.056	0.031	27.175	-0.201	-0.201	0.000	0.000	0.000	0.000
150	A	185	ALA	0	0.012	0.012	31.401	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.848	0.905	34.283	-9.380	-9.380	0.000	0.000	0.000	0.000
152	A	187	ASP	-1	-0.824	-0.904	31.926	9.599	9.599	0.000	0.000	0.000	0.000
153	A	188	LEU	0	0.039	0.014	28.854	0.046	0.046	0.000	0.000	0.000	0.000
154	A	189	PRO	0	0.011	0.005	32.359	0.083	0.083	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.909	0.955	34.189	-9.082	-9.082	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.016	0.020	27.038	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	192	LYS	1	0.922	0.934	29.771	-9.601	-9.601	0.000	0.000	0.000	0.000
158	A	193	THR	0	0.018	0.034	25.124	-0.119	-0.119	0.000	0.000	0.000	0.000
159	A	194	PRO	0	0.072	0.048	24.895	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	195	THR	0	-0.046	-0.026	23.991	0.710	0.710	0.000	0.000	0.000	0.000
161	A	196	CYS	0	-0.023	0.015	21.393	-0.376	-0.376	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.015	-0.014	22.425	0.612	0.612	0.000	0.000	0.000	0.000
163	A	198	ILE	0	0.061	0.036	19.377	-0.465	-0.465	0.000	0.000	0.000	0.000
164	A	199	TRP	0	-0.002	-0.011	22.337	0.632	0.632	0.000	0.000	0.000	0.000
165	A	200	GLY	0	0.049	0.037	23.928	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	201	LYS	1	0.859	0.921	24.759	-10.771	-10.771	0.000	0.000	0.000	0.000
167	A	202	ASN	0	-0.007	0.004	27.159	-0.509	-0.509	0.000	0.000	0.000	0.000
168	A	203	ASP	-1	-0.704	-0.845	24.891	13.198	13.198	0.000	0.000	0.000	0.000
169	A	204	ASN	0	-0.019	-0.019	27.030	-0.713	-0.713	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.026	-0.004	24.758	-0.271	-0.271	0.000	0.000	0.000	0.000
171	A	206	THR	0	-0.078	-0.046	25.367	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	207	PRO	0	0.034	0.032	27.482	0.321	0.321	0.000	0.000	0.000	0.000
173	A	208	PRO	0	0.008	0.006	29.373	0.194	0.194	0.000	0.000	0.000	0.000
174	A	209	GLU	-1	-0.836	-0.930	30.364	9.636	9.636	0.000	0.000	0.000	0.000
175	A	210	VAL	0	-0.016	-0.014	28.737	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	211	ALA	0	0.002	0.007	27.891	0.092	0.092	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.876	-0.956	29.118	9.589	9.589	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.860	-0.905	32.482	9.053	9.053	0.000	0.000	0.000	0.000
179	A	214	PHE	0	-0.042	-0.035	27.094	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.890	0.943	30.513	-10.233	-10.233	0.000	0.000	0.000	0.000
181	A	216	ARG	1	0.783	0.879	31.634	-9.098	-9.098	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.071	-0.031	33.258	-0.218	-0.218	0.000	0.000	0.000	0.000
183	A	218	LEU	0	0.012	0.010	27.635	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	219	PRO	0	-0.073	-0.010	31.531	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	220	ASP	-1	-0.815	-0.890	29.536	10.933	10.933	0.000	0.000	0.000	0.000
186	A	221	ALA	0	0.021	0.008	27.998	0.468	0.468	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.780	-0.842	26.721	11.115	11.115	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.029	-0.017	26.652	0.450	0.450	0.000	0.000	0.000	0.000
189	A	224	TYR	0	0.018	0.010	24.498	-0.242	-0.242	0.000	0.000	0.000	0.000
190	A	225	TRP	0	-0.004	-0.024	25.366	0.239	0.239	0.000	0.000	0.000	0.000
191	A	226	ILE	0	0.034	0.021	20.695	0.096	0.096	0.000	0.000	0.000	0.000
192	A	227	ASP	-1	-0.817	-0.905	24.850	10.642	10.642	0.000	0.000	0.000	0.000
193	A	228	LYS	1	0.845	0.911	25.830	-10.262	-10.262	0.000	0.000	0.000	0.000
194	A	229	CYS	0	-0.033	0.024	21.896	0.791	0.791	0.000	0.000	0.000	0.000
195	A	230	GLY	0	0.003	-0.002	23.011	-0.539	-0.539	0.000	0.000	0.000	0.000
196	A	231	HIS	1	0.732	0.842	21.329	-14.165	-14.165	0.000	0.000	0.000	0.000
197	A	232	ALA	0	0.027	0.004	16.851	0.487	0.487	0.000	0.000	0.000	0.000
198	A	233	ALA	0	0.076	0.029	17.995	0.421	0.421	0.000	0.000	0.000	0.000
199	A	234	MET	0	-0.041	-0.009	13.258	0.163	0.163	0.000	0.000	0.000	0.000
200	A	235	MET	0	0.001	0.006	13.827	1.380	1.380	0.000	0.000	0.000	0.000
201	A	236	GLU	-1	-0.875	-0.937	14.931	14.566	14.566	0.000	0.000	0.000	0.000
202	A	237	HIS	1	0.821	0.881	17.841	-15.117	-15.117	0.000	0.000	0.000	0.000
203	A	238	PRO	0	0.056	0.033	13.144	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	239	GLU	-1	-0.955	-0.978	15.046	16.353	16.353	0.000	0.000	0.000	0.000
205	A	240	GLU	-1	-0.826	-0.913	17.306	14.023	14.023	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.014	-0.005	14.812	-0.307	-0.307	0.000	0.000	0.000	0.000
207	A	242	ASN	0	0.020	-0.011	11.938	0.389	0.389	0.000	0.000	0.000	0.000
208	A	243	GLN	0	-0.006	0.009	15.824	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	244	LEU	0	-0.006	-0.014	18.912	-0.550	-0.550	0.000	0.000	0.000	0.000
210	A	245	LEU	0	0.005	0.005	15.335	-0.382	-0.382	0.000	0.000	0.000	0.000
211	A	246	HIS	0	0.012	0.007	16.564	-0.203	-0.203	0.000	0.000	0.000	0.000
212	A	247	GLU	-1	-0.843	-0.912	18.203	13.761	13.761	0.000	0.000	0.000	0.000
213	A	248	TRP	0	-0.005	-0.015	20.806	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	249	PHE	0	-0.023	-0.033	15.170	-0.136	-0.136	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.808	0.891	19.677	-15.573	-15.573	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.978	-0.980	22.699	11.593	11.593	0.000	0.000	0.000	0.000
217	A	252	ARG	1	0.715	0.809	24.464	-12.479	-12.479	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.985	-0.956	23.025	13.552	13.552	0.000	0.000	0.000	0.000
219	A	254	PHE	0	-0.005	0.002	17.676	0.190	0.190	0.000	0.000	0.000	0.000

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