FMO DATABASE

FMODB ID: 3J1QL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2532896.234573
FMO2-HF: Nuclear repulsion	2446455.388951
FMO2-HF: Total energy	-86440.845623
FMO2-MP2: Total energy	-86699.370868

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.
-20.385	-11.444	12.21	-9.33	-11.821	-0.097

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 : 0.011 / q_NPA : 0.009

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	-0.903	-0.948	3.303	-2.730	-0.525	-0.005	-1.032	-1.168	0.005
4	A	4	GLU	-1	-0.888	-0.943	2.235	-8.555	-6.065	3.905	-2.912	-3.483	-0.042
5	A	5	ILE	0	-0.049	-0.022	3.101	0.676	1.419	0.088	-0.278	-0.554	0.000
6	A	6	LYS	1	0.927	0.961	6.070	2.084	2.084	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.063	-0.039	7.864	0.440	0.440	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.690	0.819	5.701	0.324	0.324	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.038	0.021	10.111	0.149	0.149	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.013	-0.019	10.434	0.114	0.114	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.006	0.016	6.390	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.039	-0.017	7.803	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.007	8.710	0.134	0.134	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.009	-0.001	11.188	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.034	-0.043	13.445	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.002	-0.028	16.765	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.040	-0.022	20.424	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.896	-0.932	22.605	0.094	0.094	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.007	0.009	22.825	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.008	0.034	24.870	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.011	-0.019	26.695	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.025	-0.016	21.594	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLH	0	-0.031	-0.049	19.504	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.026	-0.006	22.212	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.034	0.020	24.660	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.836	-0.919	26.598	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.927	-0.963	29.067	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.132	-0.072	29.519	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.015	-0.001	28.557	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.055	-0.031	24.612	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.019	0.023	19.944	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.033	-0.031	21.757	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.075	0.021	22.947	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.029	-0.011	21.362	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.686	-0.818	17.569	0.091	0.091	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.021	0.001	17.007	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.851	-0.919	17.571	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.012	0.003	15.983	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.006	-0.001	13.186	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.827	0.907	13.448	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.807	-0.891	15.633	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.006	-0.013	9.593	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.003	11.087	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.873	0.922	12.114	0.082	0.082	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.740	0.856	13.215	0.232	0.232	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.031	-0.009	7.266	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.065	-0.021	11.119	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.056	-0.015	9.398	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.941	-0.967	12.746	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.012	-0.001	12.327	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.900	0.949	12.473	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.039	0.020	12.961	0.034	0.034	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.062	-0.040	13.172	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.809	-0.910	15.719	0.125	0.125	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.081	-0.022	14.469	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.076	0.032	19.806	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.061	0.020	19.906	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.903	-0.954	19.427	0.202	0.202	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.060	-0.019	18.985	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.028	-0.010	15.128	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.027	0.000	13.921	0.065	0.065	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.018	0.005	13.755	0.079	0.079	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.053	0.033	13.581	0.063	0.063	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.008	0.014	7.563	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.018	-0.013	9.370	0.196	0.196	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.071	-0.037	11.070	0.053	0.053	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.828	0.904	5.736	-2.378	-2.378	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.861	0.935	9.152	-0.522	-0.522	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.007	0.020	9.231	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.729	-0.834	4.328	0.602	0.683	-0.001	-0.008	-0.072	0.000
71	A	71	VAL	0	-0.002	-0.005	5.620	0.267	0.267	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.029	0.005	8.180	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.010	-0.015	11.597	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.018	-0.002	14.404	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.056	0.042	17.747	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.050	-0.008	16.435	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.064	-0.065	18.849	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.009	0.017	17.662	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.024	-0.001	19.948	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.784	-0.883	20.292	0.227	0.227	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.844	-0.904	20.943	0.247	0.247	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.931	0.954	17.396	-0.196	-0.196	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.897	0.941	16.394	-0.167	-0.167	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.828	0.912	16.370	-0.198	-0.198	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.049	-0.023	14.496	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.044	-0.018	11.674	0.101	0.101	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.002	0.008	9.696	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.004	-0.022	11.363	0.031	0.031	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.006	-0.003	12.056	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.916	-0.955	13.100	0.069	0.069	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.024	-0.005	16.535	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.111	-0.087	16.909	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.009	-0.006	19.475	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.840	-0.893	22.708	0.073	0.073	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.020	-0.010	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.084	0.022	27.398	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.034	-0.003	30.961	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.035	-0.012	34.490	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.029	0.022	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.024	-0.017	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.042	0.012	42.360	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.927	0.940	45.761	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.863	0.926	44.376	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.859	-0.920	48.169	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.042	0.001	50.784	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.800	-0.896	51.326	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.087	-0.042	48.763	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.836	0.886	45.677	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.029	0.037	44.918	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.850	0.909	42.337	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.019	41.078	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.063	0.003	37.224	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.765	-0.870	43.788	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.840	-0.892	45.631	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.053	-0.040	43.890	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.041	0.034	48.237	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.054	-0.031	50.727	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.796	0.914	50.214	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.046	-0.017	50.821	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.005	0.004	44.600	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.003	0.003	46.049	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.001	0.003	41.434	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.022	-0.009	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.005	-0.021	40.092	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.008	0.002	38.929	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.053	-0.024	35.718	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.066	0.009	32.923	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.050	0.033	35.530	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.780	-0.876	38.379	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.014	0.020	36.119	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.836	-0.909	36.955	0.059	0.059	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.008	-0.022	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.037	-0.023	43.019	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.780	0.894	37.832	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.099	-0.062	42.582	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.878	-0.945	47.377	0.032	0.032	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.045	-0.023	50.824	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.039	-0.004	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.948	0.982	50.205	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.006	0.003	45.725	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.068	-0.031	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.860	0.897	44.819	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.020	0.007	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.773	-0.865	42.230	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.863	0.923	40.313	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.063	0.023	35.870	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.007	0.002	40.569	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.863	-0.940	42.386	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.001	0.011	42.908	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.013	-0.010	38.991	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.043	-0.013	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.823	-0.910	47.890	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.010	0.006	45.215	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.768	0.860	45.670	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.816	0.901	49.936	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.010	0.007	52.244	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.840	0.930	52.816	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.024	-0.017	48.973	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.858	-0.924	50.294	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.029	-0.030	45.171	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.021	0.004	40.918	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.018	0.002	38.624	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.005	0.001	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.778	-0.890	31.320	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.052	0.028	30.555	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.029	0.023	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.019	-0.034	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.017	-0.019	33.392	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.897	0.941	31.810	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.027	0.031	32.662	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.006	-0.012	34.573	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.001	-0.004	38.156	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.022	-0.005	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYN	0	-0.023	0.017	38.400	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.087	-0.052	40.719	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.063	0.027	43.573	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.791	-0.887	44.735	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.005	0.011	43.535	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.039	-0.031	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.025	0.021	36.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.024	-0.010	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.012	-0.002	38.023	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.013	0.008	36.459	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.029	-0.007	30.692	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.008	0.005	33.730	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.004	-0.020	32.197	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.046	-0.012	29.122	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.842	-0.881	24.930	0.128	0.128	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.052	-0.044	22.050	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.018	0.010	19.448	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.033	0.006	16.441	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.033	-0.011	10.503	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.010	11.450	0.023	0.023	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.052	0.006	6.093	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.748	0.855	3.519	-3.097	-2.875	0.003	-0.067	-0.157	0.001
196	A	196	LYS	1	0.856	0.920	6.720	-0.408	-0.408	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.812	-0.906	5.448	1.610	1.610	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.833	-0.887	2.717	3.930	5.003	1.395	-0.864	-1.604	-0.007
199	A	199	THR	0	-0.007	-0.029	4.094	-1.019	-0.943	-0.001	0.002	-0.078	0.000
200	A	200	ASP	-1	-0.738	-0.853	2.055	-11.162	-9.991	6.196	-3.744	-3.622	-0.056
201	A	201	LEU	0	0.009	-0.003	2.486	-1.133	-0.335	0.630	-0.404	-1.024	0.002
202	A	202	LEU	0	-0.013	0.005	4.309	-0.094	-0.012	0.000	-0.023	-0.059	0.000
203	A	203	GLU	-1	-0.790	-0.881	7.442	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.013	0.007	7.154	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.025	-0.001	7.602	0.035	0.035	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.006	-0.010	10.231	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.051	-0.039	12.115	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.004	0.010	12.232	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.029	-0.016	14.443	0.018	0.018	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.816	0.901	14.142	0.086	0.086	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.839	-0.892	17.621	-0.222	-0.222	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.040	-0.022	17.376	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.887	0.947	19.911	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.799	0.916	22.652	0.113	0.113	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.024	-0.050	24.427	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.025	-0.023	27.949	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.005	0.010	30.472	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.761	-0.854	27.434	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.003	0.003	27.118	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.054	-0.017	29.450	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.005	-0.011	31.255	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.777	-0.866	25.579	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.870	0.961	30.415	0.063	0.063	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.061	-0.044	33.154	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.053	-0.014	33.495	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.031	-0.013	30.428	0.002	0.002	0.000	0.000	0.000	0.000

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