FMO DATABASE

FMODB ID: 397ZL

Calculation Name: 3RFW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RFW

Chain ID: A

ChEMBL ID:

UniProt ID: Q0PAS1

Base Structure: X-ray

Registration Date: 2023-06-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2437036.592596
FMO2-HF: Nuclear repulsion	2339129.742256
FMO2-HF: Total energy	-97906.85034
FMO2-MP2: Total energy	-98197.945539

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:22:ALA)

Summations of interaction energy for fragment #1(A:22: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.
-11.013	-4.937	5.049	-5.181	-5.944	-0.03

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.028

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	24	VAL	0	-0.022	-0.013	3.773	-0.955	1.349	-0.020	-1.136	-1.148	0.007
4	A	25	ALA	0	-0.028	-0.023	6.039	0.650	0.650	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.027	0.000	8.612	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.038	0.003	11.187	0.051	0.051	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.011	-0.012	14.397	0.034	0.034	0.000	0.000	0.000	0.000
8	A	29	GLY	0	0.038	0.024	14.390	0.042	0.042	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.952	0.985	10.714	0.817	0.817	0.000	0.000	0.000	0.000
10	A	31	SER	0	-0.005	-0.006	6.683	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	32	ILE	0	-0.034	0.003	7.452	0.173	0.173	0.000	0.000	0.000	0.000
12	A	33	SER	0	0.005	-0.016	2.699	-0.936	-0.176	0.149	-0.424	-0.486	0.001
13	A	34	ASP	-1	-0.828	-0.935	2.094	-14.954	-12.604	4.912	-3.435	-3.827	-0.038
14	A	35	THR	0	-0.020	-0.022	3.268	2.335	2.934	0.009	-0.185	-0.423	0.000
15	A	36	GLU	-1	-0.762	-0.854	5.330	-0.964	-0.901	-0.001	-0.001	-0.060	0.000
16	A	37	VAL	0	-0.019	0.002	7.447	0.410	0.410	0.000	0.000	0.000	0.000
17	A	38	SER	0	-0.035	-0.032	7.720	0.426	0.426	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.983	-0.990	9.245	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	40	PHE	0	-0.035	-0.008	11.317	0.176	0.176	0.000	0.000	0.000	0.000
20	A	41	PHE	0	0.000	-0.013	12.458	0.126	0.126	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.017	0.015	13.255	0.082	0.082	0.000	0.000	0.000	0.000
22	A	43	PRO	0	-0.015	-0.008	14.910	0.065	0.065	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.033	-0.022	17.949	0.028	0.028	0.000	0.000	0.000	0.000
24	A	45	LEU	0	-0.021	-0.003	13.381	0.020	0.020	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.913	0.964	17.723	0.248	0.248	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.025	0.013	17.742	0.036	0.036	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.036	0.001	15.761	0.026	0.026	0.000	0.000	0.000	0.000
28	A	49	ASP	-1	-0.796	-0.902	10.333	-0.795	-0.795	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.091	0.038	6.822	0.006	0.006	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.886	0.924	6.454	0.898	0.898	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.076	-0.045	9.453	0.115	0.115	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.034	0.001	12.412	0.073	0.073	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.058	0.024	12.991	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.851	-0.928	12.102	-0.554	-0.554	0.000	0.000	0.000	0.000
35	A	56	ASN	0	-0.024	-0.027	13.430	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	57	GLN	0	0.017	0.000	15.646	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.917	0.980	8.068	0.885	0.885	0.000	0.000	0.000	0.000
38	A	59	LYS	1	0.975	0.996	11.846	0.540	0.540	0.000	0.000	0.000	0.000
39	A	60	ALA	0	0.026	0.004	13.170	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.005	0.015	12.847	0.016	0.016	0.000	0.000	0.000	0.000
41	A	62	ILE	0	0.025	0.001	8.276	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	63	GLN	0	-0.063	-0.027	12.115	0.047	0.047	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.019	0.014	15.557	0.034	0.034	0.000	0.000	0.000	0.000
44	A	65	TYR	0	-0.029	-0.029	10.704	0.069	0.069	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.025	0.005	12.101	0.053	0.053	0.000	0.000	0.000	0.000
46	A	67	MET	0	0.004	0.005	14.823	0.080	0.080	0.000	0.000	0.000	0.000
47	A	68	GLN	0	-0.031	-0.018	14.836	0.111	0.111	0.000	0.000	0.000	0.000
48	A	69	ASP	-1	-0.908	-0.955	14.256	-0.556	-0.556	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.015	-0.015	16.336	0.063	0.063	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.027	0.019	19.136	0.045	0.045	0.000	0.000	0.000	0.000
51	A	72	LEU	0	-0.038	-0.009	16.834	0.045	0.045	0.000	0.000	0.000	0.000
52	A	73	GLN	0	-0.094	-0.052	16.337	0.095	0.095	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.893	-0.951	20.864	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.024	0.009	23.800	0.025	0.025	0.000	0.000	0.000	0.000
55	A	76	LYS	1	0.916	0.958	18.973	0.284	0.284	0.000	0.000	0.000	0.000
56	A	77	LYS	1	0.948	0.989	24.736	0.203	0.203	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.069	-0.024	26.634	0.024	0.024	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.037	-0.029	28.281	0.009	0.009	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.084	0.028	27.605	0.007	0.007	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.935	-0.969	23.413	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.842	0.924	27.837	0.125	0.125	0.000	0.000	0.000	0.000
62	A	83	ASP	-1	-0.851	-0.915	31.011	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.020	0.006	32.151	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.053	-0.036	32.759	0.001	0.001	0.000	0.000	0.000	0.000
65	A	86	TYR	0	-0.009	0.006	24.375	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	87	THR	0	0.013	-0.002	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.992	1.009	31.037	0.096	0.096	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.833	-0.920	30.201	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.001	0.011	24.974	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.933	-0.970	28.406	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	92	ARG	1	0.809	0.903	31.138	0.105	0.105	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.007	-0.003	26.547	0.003	0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.957	0.975	26.991	0.084	0.084	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.900	-0.941	27.990	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.045	-0.037	30.194	0.004	0.004	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.009	0.000	23.833	0.001	0.001	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.022	0.016	27.622	0.005	0.005	0.000	0.000	0.000	0.000
78	A	99	VAL	0	-0.008	-0.006	28.980	0.008	0.008	0.000	0.000	0.000	0.000
79	A	100	ASN	0	-0.010	-0.005	27.972	0.001	0.001	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.055	0.028	25.168	0.005	0.005	0.000	0.000	0.000	0.000
81	A	102	TYR	0	-0.028	-0.012	28.121	0.011	0.011	0.000	0.000	0.000	0.000
82	A	103	GLN	0	-0.026	-0.030	31.546	0.001	0.001	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.879	-0.939	26.414	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.894	0.949	25.587	0.034	0.034	0.000	0.000	0.000	0.000
85	A	106	ILE	0	-0.025	-0.007	30.614	0.006	0.006	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.019	0.009	30.864	0.005	0.005	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.010	-0.011	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.125	-0.048	31.547	0.007	0.007	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.035	0.003	34.797	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.877	0.926	35.660	0.023	0.023	0.000	0.000	0.000	0.000
91	A	112	ILE	0	-0.004	0.006	37.820	0.003	0.003	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.853	-0.929	40.210	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.049	0.001	42.104	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	115	ALA	0	0.020	0.012	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.997	0.998	44.519	0.014	0.014	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.017	0.025	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.810	0.879	45.673	0.015	0.015	0.000	0.000	0.000	0.000
98	A	119	ALA	0	0.026	0.016	48.484	0.000	0.000	0.000	0.000	0.000	0.000
99	A	120	PHE	0	0.035	0.021	48.211	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	TYR	0	-0.065	-0.076	49.003	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	ASP	-1	-0.807	-0.895	50.761	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	123	GLN	0	-0.016	-0.013	53.220	0.001	0.001	0.000	0.000	0.000	0.000
103	A	124	ASN	0	-0.065	-0.031	52.378	0.000	0.000	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.972	1.013	54.445	0.019	0.019	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.906	-0.964	55.454	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	127	LYS	1	0.897	0.940	54.884	0.025	0.025	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.001	0.017	48.690	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.016	-0.015	53.469	0.001	0.001	0.000	0.000	0.000	0.000
109	A	130	LYS	1	0.927	0.959	51.491	0.034	0.034	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.054	0.038	56.060	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	ALA	0	-0.001	0.001	59.404	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.933	0.962	57.291	0.035	0.035	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.004	0.002	62.521	0.001	0.001	0.000	0.000	0.000	0.000
114	A	135	GLN	0	0.031	0.027	63.140	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.005	-0.010	65.266	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.913	0.971	68.078	0.027	0.027	0.000	0.000	0.000	0.000
117	A	138	HIS	0	-0.064	-0.050	70.700	0.002	0.002	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.039	0.028	73.596	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.033	-0.008	75.683	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	VAL	0	0.071	0.035	77.964	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.055	0.021	81.550	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.010	0.004	83.705	0.001	0.001	0.000	0.000	0.000	0.000
123	A	144	GLU	-1	-0.842	-0.931	85.884	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.847	0.891	86.944	0.017	0.017	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.778	-0.891	85.400	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.006	0.009	82.985	0.000	0.000	0.000	0.000	0.000	0.000
127	A	148	LYS	1	0.897	0.935	84.355	0.016	0.016	0.000	0.000	0.000	0.000
128	A	149	ASP	-1	-0.894	-0.931	86.977	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	150	ILE	0	0.019	0.017	80.830	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.053	-0.034	82.420	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	ASN	0	-0.082	-0.065	84.142	0.000	0.000	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.809	-0.888	84.524	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.016	0.000	79.655	0.000	0.000	0.000	0.000	0.000	0.000
134	A	155	LYS	1	0.897	0.961	82.868	0.017	0.017	0.000	0.000	0.000	0.000
135	A	156	GLY	0	-0.008	-0.001	84.369	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.006	0.022	80.830	0.000	0.000	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.968	0.969	78.412	0.017	0.017	0.000	0.000	0.000	0.000
138	A	159	GLY	0	0.006	-0.005	74.330	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	LYS	1	1.001	0.974	68.118	0.026	0.026	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.898	-0.926	73.783	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.022	-0.008	75.453	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.871	-0.937	71.121	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.021	0.011	74.167	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	LYS	1	0.916	0.959	75.038	0.020	0.020	0.000	0.000	0.000	0.000
145	A	166	PHE	0	-0.009	-0.006	74.016	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	SER	0	0.008	-0.003	72.455	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.837	-0.914	74.471	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.011	-0.008	77.223	0.000	0.000	0.000	0.000	0.000	0.000
149	A	170	ALA	0	-0.034	-0.001	74.663	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.858	0.916	71.779	0.028	0.028	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.936	-0.967	76.133	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.860	0.928	79.846	0.021	0.021	0.000	0.000	0.000	0.000
153	A	174	SER	0	-0.033	0.004	75.141	0.000	0.000	0.000	0.000	0.000	0.000
154	A	175	ILE	0	-0.024	-0.019	77.972	0.000	0.000	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.797	-0.902	71.537	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.009	-0.005	71.932	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.028	-0.008	68.761	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	179	SER	0	0.002	-0.003	67.939	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.827	0.939	69.958	0.027	0.027	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.041	0.004	70.256	0.001	0.001	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.038	-0.026	66.101	0.000	0.000	0.000	0.000	0.000	0.000
162	A	183	GLY	0	-0.014	-0.007	69.199	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.043	0.014	71.427	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.903	-0.953	65.044	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	186	LEU	0	-0.019	-0.019	66.219	0.000	0.000	0.000	0.000	0.000	0.000
166	A	187	GLY	0	0.004	0.018	62.489	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	TRP	0	-0.109	-0.067	59.734	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	PHE	0	0.010	0.013	61.278	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.863	-0.934	59.642	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.052	-0.056	62.779	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	SER	0	-0.020	-0.010	61.153	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.049	-0.005	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	MET	0	0.028	0.011	63.991	0.000	0.000	0.000	0.000	0.000	0.000
174	A	195	VAL	0	0.030	0.017	67.713	0.001	0.001	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.897	0.914	70.849	0.021	0.021	0.000	0.000	0.000	0.000
176	A	197	PRO	0	0.044	0.025	72.319	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	PHE	0	0.026	0.016	70.005	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	THR	0	-0.009	-0.008	68.512	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	ASP	-1	-0.842	-0.895	70.869	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.006	0.001	73.459	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	ALA	0	0.028	0.015	70.422	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	PHE	0	-0.002	-0.021	64.903	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.022	0.001	70.577	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.028	0.019	73.218	0.001	0.001	0.000	0.000	0.000	0.000
185	A	206	LYS	1	0.951	0.992	72.467	0.019	0.019	0.000	0.000	0.000	0.000
186	A	207	ASN	0	0.070	0.026	67.512	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.005	-0.004	71.203	0.001	0.001	0.000	0.000	0.000	0.000
188	A	209	THR	0	-0.110	-0.061	72.958	0.001	0.001	0.000	0.000	0.000	0.000
189	A	210	ILE	0	0.063	0.020	74.959	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	THR	0	-0.025	-0.015	77.430	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	0.013	-0.009	78.963	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	THR	0	-0.018	-0.015	81.877	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	PRO	0	-0.018	0.016	81.399	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	215	VAL	0	0.029	0.036	76.598	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.937	0.973	79.735	0.018	0.018	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.041	-0.067	75.354	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.011	-0.022	74.679	0.000	0.000	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.020	0.014	71.750	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	GLY	0	0.023	0.031	77.618	0.000	0.000	0.000	0.000	0.000	0.000
200	A	221	TYR	0	-0.011	-0.013	80.156	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	HIS	0	0.041	0.048	74.745	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.009	-0.005	78.219	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ILE	0	-0.011	-0.009	72.596	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	225	LEU	0	0.026	0.021	72.466	0.001	0.001	0.000	0.000	0.000	0.000
205	A	226	LYS	1	0.775	0.900	68.866	0.022	0.022	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.917	-0.961	65.876	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	228	ASN	0	-0.026	-0.024	63.173	0.001	0.001	0.000	0.000	0.000	0.000
208	A	229	SER	0	0.004	-0.013	65.096	0.000	0.000	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.032	-0.008	57.077	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	231	ALA	0	0.026	0.016	62.223	0.000	0.000	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.995	0.986	60.306	0.023	0.023	0.000	0.000	0.000	0.000
212	A	233	GLY	0	-0.001	0.015	57.224	0.001	0.001	0.000	0.000	0.000	0.000
213	A	234	GLN	0	-0.050	-0.024	54.280	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	ILE	0	-0.027	-0.005	49.585	0.000	0.000	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.981	1.006	49.901	0.026	0.026	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.032	0.021	45.751	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.899	-0.991	44.878	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.896	-0.939	44.026	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	240	VAL	0	0.015	-0.001	44.403	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	LYS	1	0.918	0.989	41.119	0.029	0.029	0.000	0.000	0.000	0.000
221	A	242	GLN	0	0.038	0.013	37.098	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.028	0.023	40.141	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.052	-0.010	41.884	0.000	0.000	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.887	-0.952	38.078	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	246	ASN	0	-0.021	-0.013	37.112	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.026	0.013	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.007	-0.009	42.300	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	LYS	1	0.956	0.981	32.675	0.052	0.052	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.019	0.004	38.322	0.000	0.000	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.905	-0.965	39.819	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.927	-0.963	40.845	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	253	PHE	0	-0.022	-0.012	34.793	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LYS	1	0.876	0.945	39.307	0.047	0.047	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.991	0.996	41.695	0.021	0.021	0.000	0.000	0.000	0.000
235	A	256	VAL	0	0.016	0.004	39.205	0.002	0.002	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.047	-0.017	36.246	0.001	0.001	0.000	0.000	0.000	0.000
237	A	258	ASN	0	0.020	-0.011	40.305	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	259	GLN	0	-0.014	0.006	43.786	0.001	0.001	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.922	0.975	37.925	0.023	0.023	0.000	0.000	0.000	0.000
240	A	261	GLY	0	0.015	-0.005	42.136	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	GLN	0	-0.046	-0.037	43.062	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	ASP	-1	-0.879	-0.935	43.807	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	264	LEU	0	-0.100	-0.045	39.325	0.002	0.002	0.000	0.000	0.000	0.000
244	A	265	LEU	0	0.035	-0.004	43.922	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	ASN	0	-0.047	0.006	46.642	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.007	-0.017	45.516	0.002	0.002	0.000	0.000	0.000	0.000
247	A	268	ALA	0	-0.026	0.029	45.702	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	LYS	1	0.896	0.952	47.649	0.017	0.017	0.000	0.000	0.000	0.000
249	A	270	VAL	0	0.027	0.000	48.215	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	GLU	-1	-0.918	-0.974	50.857	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	272	TYR	0	0.008	0.011	49.894	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.955	0.991	53.413	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)