FMO DATABASE

FMODB ID: 53M7Z

Calculation Name: 4J4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4U

Chain ID: A

ChEMBL ID:

UniProt ID: I6WJ72

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2892363.540119
FMO2-HF: Nuclear repulsion	2796875.346363
FMO2-HF: Total energy	-95488.193756
FMO2-MP2: Total energy	-95764.261876

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-5.079	-1.807	7.855	-4.303	-6.825	-0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.001

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	2	SER	0	0.020	0.010	3.812	-2.462	-0.437	-0.017	-1.057	-0.951	0.002
4	A	3	GLU	-1	-0.914	-0.987	3.805	-0.977	-0.795	0.001	-0.092	-0.092	0.000
5	A	4	TRP	0	0.033	0.015	5.854	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.012	-0.006	2.366	1.656	1.949	2.176	-1.018	-1.452	0.004
7	A	6	ARG	1	0.952	0.988	2.239	-2.804	-1.868	5.403	-2.779	-3.559	-0.007
8	A	7	ILE	0	0.030	0.035	2.847	1.398	0.643	0.162	0.858	-0.265	0.000
9	A	8	ALA	0	-0.027	-0.011	5.699	0.025	0.025	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.032	-0.023	2.704	-0.695	-0.104	0.130	-0.215	-0.506	-0.002
11	A	10	GLU	-1	-0.869	-0.938	5.678	-0.576	-0.576	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.068	-0.038	8.146	0.136	0.136	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.051	-0.027	9.281	0.072	0.072	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.955	-0.971	8.412	-0.629	-0.629	0.000	0.000	0.000	0.000
15	A	14	GLN	0	-0.102	-0.033	11.461	0.032	0.032	0.000	0.000	0.000	0.000
16	A	15	GLN	0	0.006	0.001	14.603	0.032	0.032	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.012	-0.007	17.590	0.008	0.008	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.045	0.042	20.289	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.025	-0.015	23.609	0.007	0.007	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.014	-0.004	25.883	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.894	-0.954	23.268	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.009	-0.005	21.295	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.942	-0.975	25.433	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.897	-0.949	28.892	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.016	0.015	23.169	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.033	-0.010	27.761	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.846	0.910	28.971	0.010	0.010	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.964	-0.980	30.018	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.066	-0.038	26.878	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.048	0.005	31.010	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.036	-0.023	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.789	-0.882	35.706	0.009	0.009	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.044	-0.008	38.972	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.079	-0.062	42.091	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.750	-0.868	42.897	0.006	0.006	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.013	-0.024	44.587	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.018	0.018	47.070	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.014	0.016	44.667	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.005	-0.005	47.746	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.004	-0.010	50.348	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.864	0.930	49.512	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.965	0.991	50.840	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.042	-0.011	52.822	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.962	0.968	55.898	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.878	-0.920	53.579	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.081	-0.054	55.497	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.024	-0.005	58.042	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.044	0.035	60.993	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.864	-0.945	62.929	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.979	-0.998	64.759	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	TRP	0	0.043	0.035	57.757	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.019	-0.012	61.304	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.931	0.947	63.109	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.769	-0.865	62.137	0.008	0.008	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.032	0.002	57.845	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.934	0.975	59.813	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.012	0.003	61.849	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.022	0.011	56.580	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.027	-0.002	57.215	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.036	0.019	58.921	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.009	0.017	56.768	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.017	0.007	54.998	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.076	-0.025	56.524	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.023	-0.023	58.386	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.820	0.903	59.071	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.002	0.028	54.809	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.070	-0.008	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.933	0.972	52.146	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.052	0.017	54.955	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.099	0.061	56.704	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.921	0.974	56.642	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.022	-0.010	59.077	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.003	-0.013	60.898	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.029	0.036	62.664	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.864	0.935	63.311	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.005	0.006	62.828	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.056	0.031	67.249	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.118	0.041	69.041	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.034	-0.015	69.963	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.047	0.023	67.614	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.010	-0.025	65.254	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.964	0.976	65.226	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.873	0.934	65.505	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.009	0.008	59.494	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	MET	0	0.033	0.004	59.768	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.014	0.024	61.551	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.043	-0.022	60.398	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.010	-0.016	55.020	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.931	-0.952	57.118	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.852	0.923	58.278	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.074	-0.056	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.011	0.023	53.620	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.086	-0.026	52.360	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.042	0.013	48.207	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.864	-0.959	50.984	0.019	0.019	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.891	0.928	44.707	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.014	0.013	44.290	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.940	-0.950	41.869	0.027	0.027	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.076	0.037	40.386	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.917	0.938	38.024	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.035	0.012	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.067	-0.015	44.435	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.070	0.034	46.843	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	THR	0	0.012	0.028	48.109	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.030	0.008	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.017	-0.005	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.857	0.918	42.391	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.016	0.018	49.889	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.012	-0.010	53.178	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	GLN	0	0.002	-0.002	46.891	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.024	0.012	50.225	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.050	-0.013	51.576	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.041	0.022	51.684	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.045	0.011	54.394	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	TRP	0	-0.018	-0.006	57.508	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.010	-0.030	55.668	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	CYS	0	0.016	0.028	55.782	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.006	0.001	58.335	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.019	-0.009	61.375	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.007	-0.016	59.083	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.035	0.009	61.197	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.049	-0.021	63.532	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.000	0.014	63.743	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	LYS	1	1.009	1.007	63.475	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.952	-0.989	64.419	0.010	0.010	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.063	-0.037	65.080	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.083	-0.026	59.554	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.019	-0.001	57.683	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.018	-0.009	56.099	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.072	0.036	58.823	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.017	-0.006	61.458	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.003	0.022	63.938	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.033	0.006	58.180	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.033	-0.013	56.776	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	ASN	0	0.055	0.000	60.403	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.058	0.005	61.116	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.867	0.939	55.779	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.007	-0.003	58.492	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.910	-0.943	61.418	0.009	0.009	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.051	-0.033	63.401	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.004	-0.007	54.278	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.044	0.011	58.219	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.041	-0.006	59.256	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.882	-0.944	58.643	0.008	0.008	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.051	-0.027	54.959	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.064	0.010	55.081	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	CYS	0	-0.006	0.002	54.976	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.029	0.033	47.363	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.009	0.004	49.955	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.061	0.007	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.044	0.028	48.241	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.023	-0.007	48.088	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.071	-0.042	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.023	0.010	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.009	0.017	48.686	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.027	0.012	43.870	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.026	0.022	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLY	0	-0.018	-0.007	48.671	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.044	-0.028	49.795	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.037	0.017	49.740	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.846	-0.928	42.684	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.013	-0.011	46.922	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.043	0.021	49.129	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.003	-0.013	46.066	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.907	0.959	43.988	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	165	THR	0	0.007	0.002	47.438	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.023	-0.019	50.509	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	MET	0	0.019	0.019	43.212	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.812	-0.852	47.319	0.015	0.015	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.022	0.001	49.319	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.062	-0.061	48.789	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.017	-0.068	47.430	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.033	0.001	49.363	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.025	0.006	51.548	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.006	0.014	47.720	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.858	-0.904	48.691	0.023	0.023	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.000	-0.008	49.785	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.015	-0.010	50.794	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	THR	0	0.017	-0.016	46.905	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.895	0.953	49.769	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.044	-0.012	51.828	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.033	-0.017	51.576	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.101	-0.059	47.101	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.001	-0.021	50.715	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.955	0.968	43.351	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	185	MET	0	0.021	0.025	42.558	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.880	0.956	47.364	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.042	0.020	49.073	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.015	0.021	44.344	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.011	-0.012	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.894	0.922	45.148	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.025	0.006	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.860	-0.926	40.123	0.040	0.040	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.021	-0.002	41.817	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.011	0.035	39.733	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.048	0.012	37.720	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.122	-0.068	39.319	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.010	-0.021	41.353	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.892	0.961	33.052	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.816	-0.915	35.548	0.030	0.030	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.040	-0.021	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.003	0.004	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	HIS	0	0.062	0.026	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.015	0.007	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.060	-0.022	40.773	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.008	-0.007	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ASN	0	-0.024	-0.034	40.158	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.011	0.027	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.054	0.014	42.451	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.029	-0.004	44.985	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.009	-0.011	47.217	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.060	0.042	49.528	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ASN	0	0.106	0.027	46.907	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.828	-0.901	51.059	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.028	-0.020	54.324	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.743	0.876	46.573	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.055	0.031	53.374	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.989	0.999	55.815	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.021	-0.016	57.474	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	LEU	0	0.054	-0.006	53.883	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.796	0.913	58.365	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	ALA	0	-0.074	-0.031	61.092	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.862	0.945	60.761	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.011	0.026	62.722	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.033	-0.007	56.716	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.041	-0.015	55.036	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.072	0.046	59.225	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	PRO	0	0.032	-0.013	61.056	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.844	-0.936	60.508	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	GLY	0	-0.063	-0.022	57.349	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	VAL	0	0.016	0.019	55.861	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PRO	0	-0.008	-0.018	54.537	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.009	0.003	57.363	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	ARG	1	1.020	0.999	59.460	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.040	0.013	60.359	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.003	0.006	56.021	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.841	-0.935	55.556	0.009	0.009	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.031	0.002	56.333	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.028	0.015	55.822	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.024	0.010	52.241	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.032	-0.028	52.271	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.021	-0.009	53.701	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.014	0.003	45.779	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.908	0.950	48.489	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.053	-0.011	49.666	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.040	-0.009	48.527	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)