FMO DATABASE

FMODB ID: JQ539

Calculation Name: 4PRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PRS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ62

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2531294.032177
FMO2-HF: Nuclear repulsion	2444854.657544
FMO2-HF: Total energy	-86439.374634
FMO2-MP2: Total energy	-86698.026371

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-8.748	-1.019	10.233	-7.024	-10.939	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.007

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	3	ASP	-1	-0.911	-0.946	3.778	-0.861	1.275	-0.006	-1.006	-1.123	0.005
4	A	4	GLU	-1	-0.910	-0.971	2.859	7.951	8.196	3.442	-1.092	-2.595	-0.016
5	A	5	ILE	0	-0.041	-0.012	3.042	-0.620	0.062	0.123	-0.245	-0.560	0.000
6	A	6	LYS	1	0.912	0.950	6.045	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.053	-0.026	7.855	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.696	0.839	5.400	-0.364	-0.364	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.019	10.090	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.030	-0.025	10.233	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.018	0.017	6.330	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.039	-0.012	7.694	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.005	8.671	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.014	-0.003	11.149	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.035	-0.044	13.460	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.011	-0.008	16.782	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.043	-0.020	20.450	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.912	-0.953	22.599	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.005	0.009	22.803	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.004	0.027	24.874	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.007	-0.015	26.555	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.031	-0.020	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLH	0	-0.035	-0.060	19.595	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.018	-0.005	22.189	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.040	0.025	24.608	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.855	-0.943	26.546	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.929	-0.973	28.996	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.104	-0.044	29.356	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.020	-0.004	28.473	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.051	-0.025	24.517	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.019	0.024	19.942	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.033	-0.024	21.668	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.063	0.013	22.879	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.013	-0.002	20.937	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.673	-0.806	17.517	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.035	-0.011	16.956	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.920	-0.960	17.477	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.019	-0.002	15.813	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.011	-0.002	13.102	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.895	0.955	13.326	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.878	-0.923	15.480	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.009	-0.009	9.468	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.010	0.004	10.909	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.900	0.937	11.942	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.828	0.928	12.996	0.082	0.082	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	-0.007	7.178	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.072	-0.024	10.918	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.056	-0.016	9.226	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.944	-0.968	12.529	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.013	0.002	12.145	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.902	0.946	12.341	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.031	0.019	12.870	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.055	-0.035	13.042	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.824	-0.918	15.686	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.085	-0.020	14.487	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.079	0.032	19.838	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.064	0.019	19.972	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.899	-0.952	19.528	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.062	-0.021	19.087	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.020	-0.009	15.178	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.023	-0.001	14.037	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.008	0.001	13.730	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.045	0.017	13.577	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.023	7.757	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.015	-0.013	9.347	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.089	-0.038	11.100	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.904	0.945	7.299	0.186	0.186	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.913	0.968	9.198	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.022	0.007	9.261	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.725	-0.849	4.320	0.354	0.449	-0.001	-0.010	-0.084	0.000
71	A	71	VAL	0	-0.016	-0.005	5.699	0.027	0.027	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.020	0.007	8.227	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.007	-0.016	11.552	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.014	0.000	14.424	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.065	0.045	17.783	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.040	-0.001	16.345	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.055	-0.043	18.943	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.012	0.017	17.640	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.011	0.003	19.915	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.811	-0.919	20.304	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.909	-0.946	20.984	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.930	0.945	17.361	0.055	0.055	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.901	0.956	16.419	0.111	0.111	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.882	0.953	16.431	0.073	0.073	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.036	-0.014	14.476	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.039	-0.019	11.634	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.007	0.004	9.718	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.014	-0.025	11.365	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.002	-0.004	12.110	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.922	-0.962	13.139	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.029	-0.012	16.569	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.112	-0.084	16.749	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.033	-0.021	19.476	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.842	-0.902	22.711	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.025	-0.013	25.794	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.094	0.026	27.456	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.033	-0.006	31.027	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.036	-0.006	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.040	0.025	37.083	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.027	-0.017	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.031	0.004	42.364	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.999	0.993	45.761	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.904	0.951	43.994	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.904	-0.956	48.168	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.082	-0.028	50.818	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.806	-0.902	51.337	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.103	-0.053	48.573	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.852	0.904	45.547	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.026	0.040	44.912	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.911	0.952	42.367	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.019	0.002	41.116	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.064	0.007	38.022	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.837	-0.924	43.873	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.872	-0.912	46.196	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.085	-0.055	43.886	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.039	0.030	48.310	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.070	-0.035	50.808	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.859	0.949	50.319	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.024	-0.019	50.937	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.010	0.003	44.589	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.003	0.007	46.050	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.002	0.003	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.027	-0.001	37.420	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.002	-0.013	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.007	-0.005	38.951	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.059	-0.026	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.070	0.007	32.555	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.040	0.028	35.582	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.785	-0.879	38.428	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.012	0.015	36.316	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.836	-0.911	36.645	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.020	-0.030	40.049	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.041	-0.028	43.091	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.812	0.914	38.086	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.059	-0.024	42.582	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.861	-0.938	47.464	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.059	-0.025	50.907	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.031	-0.001	46.270	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.968	1.002	50.274	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.004	0.004	45.744	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.067	-0.032	48.170	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.868	0.905	44.812	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.002	0.001	44.213	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.827	-0.916	42.450	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.927	0.971	39.423	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.070	0.023	35.685	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.004	-0.001	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.861	-0.937	42.362	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.004	0.015	42.896	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.019	-0.008	39.032	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.048	-0.022	44.731	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.927	-0.964	47.898	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.002	0.009	45.264	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.786	0.891	45.836	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.857	0.934	49.933	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.013	0.005	52.252	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.871	0.941	52.812	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.005	0.003	48.916	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.882	-0.948	50.388	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.028	-0.029	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.018	0.004	40.872	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.019	0.007	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.022	0.000	35.801	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.802	-0.905	31.508	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.058	0.021	30.796	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.025	0.020	28.585	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.010	-0.023	30.683	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	-0.018	33.388	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.910	0.956	31.712	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.022	0.027	32.576	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.010	-0.006	34.546	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.004	-0.001	38.140	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.028	-0.005	36.223	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYN	0	-0.017	0.023	38.375	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.099	-0.078	40.684	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.052	0.023	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.796	-0.908	44.714	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.018	0.002	43.389	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.040	-0.028	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.010	0.010	36.278	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.058	-0.039	40.452	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.033	-0.020	37.997	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.006	0.002	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.034	-0.001	30.725	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.010	-0.006	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.007	-0.015	32.192	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.056	-0.020	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.838	-0.893	25.046	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.056	-0.039	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.014	0.008	19.426	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.029	0.006	16.481	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.038	-0.016	10.573	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.017	11.568	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.045	0.002	6.114	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.774	0.885	3.567	-0.251	-0.086	0.000	-0.039	-0.126	0.000
196	A	196	LYS	1	0.901	0.946	6.783	0.098	0.098	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.891	-0.958	5.444	-0.503	-0.503	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.838	-0.899	2.660	-4.170	-2.810	1.582	-1.115	-1.828	-0.014
199	A	199	THR	0	-0.006	-0.027	4.207	0.197	0.281	-0.001	-0.008	-0.075	0.000
200	A	200	ASP	-1	-0.753	-0.862	2.209	-10.954	-8.914	4.404	-3.041	-3.403	-0.046
201	A	201	LEU	0	0.004	-0.008	2.425	-0.289	0.551	0.690	-0.446	-1.085	0.003
202	A	202	LEU	0	-0.014	0.007	4.296	0.228	0.310	0.000	-0.022	-0.060	0.000
203	A	203	GLU	-1	-0.872	-0.949	7.481	-0.237	-0.237	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.045	-0.017	7.148	0.131	0.131	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.030	0.000	7.626	0.106	0.106	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.047	0.023	10.200	0.079	0.079	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.080	-0.046	12.093	0.052	0.052	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.012	0.019	12.099	0.032	0.032	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.013	-0.006	14.404	0.025	0.025	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.909	0.956	14.153	0.207	0.207	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.907	-0.946	17.163	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.030	-0.020	17.593	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.908	0.955	20.459	0.090	0.090	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.838	0.945	22.263	0.075	0.075	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.012	-0.016	24.383	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.021	-0.023	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.002	0.005	30.412	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.769	-0.883	27.134	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.000	-0.001	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.051	-0.016	29.400	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.003	-0.010	31.135	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.802	-0.885	25.701	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.861	0.963	30.381	0.025	0.025	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.055	-0.038	33.111	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.062	-0.018	33.413	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.035	-0.025	30.447	-0.003	-0.003	0.000	0.000	0.000	0.000

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