FMO DATABASE

FMODB ID: 94M72

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	OptAll
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	-2444622.579778
FMO2-HF: Nuclear repulsion	2346713.133297
FMO2-HF: Total energy	-97909.44648
FMO2-MP2: Total energy	-98200.549795

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.
-9.346	-5.964	6.725	-4.85	-5.257	-0.032

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 : 0.057 / q_NPA : 0.029

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	-0.011	-0.005	3.884	-0.595	1.213	-0.010	-0.910	-0.889	0.005
4	A	25	ALA	0	-0.029	-0.013	6.226	0.595	0.595	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.028	-0.014	8.751	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.036	0.012	11.471	0.056	0.056	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.030	-0.018	14.590	0.021	0.021	0.000	0.000	0.000	0.000
8	A	29	GLY	0	0.036	0.029	14.559	0.049	0.049	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.836	0.930	9.623	0.962	0.962	0.000	0.000	0.000	0.000
10	A	31	SER	0	0.026	-0.002	6.607	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	32	ILE	0	-0.023	0.012	7.759	0.115	0.115	0.000	0.000	0.000	0.000
12	A	33	SER	0	-0.010	-0.033	2.976	-0.809	-0.204	0.069	-0.293	-0.381	0.001
13	A	34	ASP	-1	-0.792	-0.926	1.959	-13.279	-12.969	6.657	-3.450	-3.517	-0.038
14	A	35	THR	0	-0.037	-0.012	3.077	2.290	2.895	0.010	-0.196	-0.418	0.000
15	A	36	GLU	-1	-0.723	-0.825	5.240	-1.040	-0.986	-0.001	-0.001	-0.052	0.000
16	A	37	VAL	0	-0.018	-0.005	7.558	0.392	0.392	0.000	0.000	0.000	0.000
17	A	38	SER	0	-0.021	-0.024	7.665	0.378	0.378	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.970	-0.991	9.143	-0.353	-0.353	0.000	0.000	0.000	0.000
19	A	40	PHE	0	-0.038	-0.011	11.184	0.154	0.154	0.000	0.000	0.000	0.000
20	A	41	PHE	0	0.007	-0.009	12.488	0.121	0.121	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.022	0.027	13.043	0.078	0.078	0.000	0.000	0.000	0.000
22	A	43	PRO	0	-0.016	-0.018	14.747	0.062	0.062	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.046	-0.016	17.240	0.042	0.042	0.000	0.000	0.000	0.000
24	A	45	LEU	0	-0.010	-0.011	13.483	0.027	0.027	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.882	0.951	17.614	0.228	0.228	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.045	0.024	17.749	0.037	0.037	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.058	-0.022	15.062	0.027	0.027	0.000	0.000	0.000	0.000
28	A	49	ASP	-1	-0.769	-0.871	9.726	-0.733	-0.733	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.082	0.035	6.604	0.065	0.065	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.848	0.903	5.760	0.989	0.989	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.071	-0.048	8.913	0.111	0.111	0.000	0.000	0.000	0.000
32	A	53	LEU	0	0.001	0.028	12.234	0.063	0.063	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.035	0.025	12.886	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.792	-0.905	11.334	-0.545	-0.545	0.000	0.000	0.000	0.000
35	A	56	ASN	0	0.002	-0.007	13.362	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	57	GLN	0	0.023	0.007	15.457	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.822	0.920	8.524	0.627	0.627	0.000	0.000	0.000	0.000
38	A	59	LYS	1	0.908	0.949	11.902	0.463	0.463	0.000	0.000	0.000	0.000
39	A	60	ALA	0	-0.009	-0.006	13.354	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.031	0.015	12.925	0.009	0.009	0.000	0.000	0.000	0.000
41	A	62	ILE	0	0.028	0.015	8.458	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	63	GLN	0	0.006	0.005	12.157	0.036	0.036	0.000	0.000	0.000	0.000
43	A	64	GLN	0	-0.004	0.006	15.699	0.028	0.028	0.000	0.000	0.000	0.000
44	A	65	TYR	0	0.012	-0.012	10.661	0.070	0.070	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.021	0.009	12.192	0.047	0.047	0.000	0.000	0.000	0.000
46	A	67	MET	0	-0.015	0.000	15.110	0.070	0.070	0.000	0.000	0.000	0.000
47	A	68	GLN	0	-0.019	-0.018	14.324	0.079	0.079	0.000	0.000	0.000	0.000
48	A	69	ASP	-1	-0.865	-0.922	13.692	-0.565	-0.565	0.000	0.000	0.000	0.000
49	A	70	LEU	0	0.013	-0.006	16.330	0.060	0.060	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.000	0.001	19.264	0.045	0.045	0.000	0.000	0.000	0.000
51	A	72	LEU	0	-0.011	0.001	17.170	0.041	0.041	0.000	0.000	0.000	0.000
52	A	73	GLN	0	-0.058	-0.041	16.554	0.078	0.078	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.817	-0.894	20.783	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.028	0.013	23.785	0.023	0.023	0.000	0.000	0.000	0.000
55	A	76	LYS	1	0.847	0.911	19.304	0.244	0.244	0.000	0.000	0.000	0.000
56	A	77	LYS	1	0.841	0.924	24.590	0.198	0.198	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.075	-0.058	26.509	0.023	0.023	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.022	-0.006	27.958	0.013	0.013	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.093	0.037	27.750	0.007	0.007	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.843	-0.900	23.674	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.799	0.880	27.279	0.130	0.130	0.000	0.000	0.000	0.000
62	A	83	ASP	-1	-0.808	-0.885	31.069	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.006	0.009	32.515	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.047	-0.032	33.075	0.003	0.003	0.000	0.000	0.000	0.000
65	A	86	TYR	0	0.000	0.017	24.199	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	87	THR	0	-0.005	-0.020	29.641	0.001	0.001	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.864	0.917	30.963	0.095	0.095	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.784	-0.849	30.407	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.020	0.017	24.632	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.829	-0.904	28.227	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	92	ARG	1	0.842	0.896	30.887	0.099	0.099	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.013	-0.009	26.708	0.003	0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.770	0.870	26.984	0.076	0.076	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.838	-0.915	27.998	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.020	-0.015	30.079	0.005	0.005	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.008	0.002	23.861	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.003	0.014	27.562	0.006	0.006	0.000	0.000	0.000	0.000
78	A	99	VAL	0	0.002	-0.006	29.069	0.008	0.008	0.000	0.000	0.000	0.000
79	A	100	ASN	0	-0.024	-0.007	27.399	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.043	0.012	25.042	0.006	0.006	0.000	0.000	0.000	0.000
81	A	102	TYR	0	-0.013	-0.006	27.905	0.009	0.009	0.000	0.000	0.000	0.000
82	A	103	GLN	0	-0.008	-0.018	31.264	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.841	-0.928	26.752	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.915	0.971	24.573	0.036	0.036	0.000	0.000	0.000	0.000
85	A	106	ILE	0	0.009	0.014	30.454	0.006	0.006	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.013	0.017	30.679	0.005	0.005	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.078	-0.061	27.656	0.006	0.006	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.090	-0.042	31.234	0.006	0.006	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.042	0.000	34.524	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.853	0.899	35.018	0.011	0.011	0.000	0.000	0.000	0.000
91	A	112	ILE	0	0.003	0.014	37.293	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.787	-0.877	39.874	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.058	0.000	42.133	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	115	ALA	0	0.017	0.020	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.928	0.944	44.539	0.005	0.005	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.009	0.013	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.791	0.872	45.510	0.008	0.008	0.000	0.000	0.000	0.000
98	A	119	ALA	0	0.036	0.023	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	120	PHE	0	0.054	0.027	47.937	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	TYR	0	-0.021	-0.023	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	122	ASP	-1	-0.785	-0.889	50.453	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	123	GLN	0	-0.011	-0.011	52.968	0.000	0.000	0.000	0.000	0.000	0.000
103	A	124	ASN	0	-0.038	-0.032	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.898	0.961	54.150	0.013	0.013	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.817	-0.896	55.142	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	127	LYS	1	0.886	0.947	54.733	0.018	0.018	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.001	0.005	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.034	-0.029	53.303	0.001	0.001	0.000	0.000	0.000	0.000
109	A	130	LYS	1	0.867	0.911	51.000	0.025	0.025	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.058	0.026	55.730	0.001	0.001	0.000	0.000	0.000	0.000
111	A	132	ALA	0	0.009	0.009	59.039	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.885	0.937	57.744	0.028	0.028	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.006	-0.001	62.328	0.001	0.001	0.000	0.000	0.000	0.000
114	A	135	GLN	0	-0.013	-0.008	63.386	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.016	-0.024	65.324	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.897	0.961	68.130	0.023	0.023	0.000	0.000	0.000	0.000
117	A	138	HIS	0	-0.072	-0.061	70.636	0.002	0.002	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.041	0.015	73.565	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.040	-0.002	75.702	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	VAL	0	0.055	0.026	77.832	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.052	0.029	81.504	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.083	-0.058	83.863	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	GLU	-1	-0.821	-0.895	85.759	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.886	0.918	86.810	0.014	0.014	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.712	-0.844	85.267	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.024	0.014	82.835	0.000	0.000	0.000	0.000	0.000	0.000
127	A	148	LYS	1	0.856	0.899	84.123	0.014	0.014	0.000	0.000	0.000	0.000
128	A	149	ASP	-1	-0.840	-0.909	86.820	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	150	ILE	0	-0.005	0.005	80.688	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.024	-0.019	82.115	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	ASN	0	-0.080	-0.055	83.934	0.000	0.000	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.776	-0.862	84.377	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.004	0.005	79.087	0.000	0.000	0.000	0.000	0.000	0.000
134	A	155	LYS	1	0.841	0.928	82.544	0.014	0.014	0.000	0.000	0.000	0.000
135	A	156	GLY	0	0.002	0.008	83.686	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.017	0.015	80.398	0.000	0.000	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.970	0.964	78.184	0.014	0.014	0.000	0.000	0.000	0.000
138	A	159	GLY	0	0.011	0.001	74.121	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.863	0.887	67.850	0.022	0.022	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.869	-0.913	73.433	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.039	-0.008	75.609	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.762	-0.870	70.637	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.019	0.038	73.913	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	LYS	1	0.930	0.957	75.017	0.017	0.017	0.000	0.000	0.000	0.000
145	A	166	PHE	0	-0.007	-0.014	73.858	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.016	-0.020	72.164	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.790	-0.891	74.010	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.009	0.001	76.689	0.000	0.000	0.000	0.000	0.000	0.000
149	A	170	ALA	0	-0.018	0.009	74.280	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.810	0.885	71.664	0.024	0.024	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.912	-0.970	76.143	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.789	0.880	79.558	0.018	0.018	0.000	0.000	0.000	0.000
153	A	174	SER	0	-0.007	0.022	75.051	0.000	0.000	0.000	0.000	0.000	0.000
154	A	175	ILE	0	0.006	-0.014	77.695	0.000	0.000	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.801	-0.863	71.579	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.011	-0.021	71.959	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.019	0.004	68.782	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.018	-0.031	67.903	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.838	0.927	69.714	0.023	0.023	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.025	0.010	70.213	0.001	0.001	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.028	-0.023	65.860	0.001	0.001	0.000	0.000	0.000	0.000
162	A	183	GLY	0	0.006	0.010	68.769	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.026	0.002	71.228	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.924	-0.963	65.173	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	186	LEU	0	0.009	0.004	66.167	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	GLY	0	-0.014	0.005	62.502	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	TRP	0	-0.087	-0.065	59.788	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	PHE	0	0.002	0.004	60.962	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.789	-0.872	60.582	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.058	-0.051	62.760	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	SER	0	-0.043	-0.040	61.417	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.055	-0.038	62.027	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	MET	0	-0.003	0.008	63.767	0.000	0.000	0.000	0.000	0.000	0.000
174	A	195	VAL	0	0.032	0.020	67.593	0.001	0.001	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.890	0.907	70.953	0.018	0.018	0.000	0.000	0.000	0.000
176	A	197	PRO	0	0.036	0.025	72.403	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	PHE	0	0.010	0.008	69.769	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	THR	0	-0.008	-0.007	68.103	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	ASP	-1	-0.825	-0.890	70.689	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.010	0.008	73.078	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	ALA	0	0.027	0.018	69.837	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	PHE	0	-0.033	-0.031	64.471	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.029	-0.013	70.233	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.004	0.018	73.187	0.001	0.001	0.000	0.000	0.000	0.000
185	A	206	LYS	1	0.902	0.960	72.348	0.015	0.015	0.000	0.000	0.000	0.000
186	A	207	ASN	0	0.061	0.054	66.523	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.014	0.012	70.745	0.001	0.001	0.000	0.000	0.000	0.000
188	A	209	THR	0	-0.097	-0.063	72.714	0.001	0.001	0.000	0.000	0.000	0.000
189	A	210	ILE	0	0.082	0.038	74.786	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	THR	0	-0.015	-0.004	77.394	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.020	-0.010	78.995	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	THR	0	-0.031	-0.031	82.009	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	PRO	0	-0.011	0.007	81.577	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	VAL	0	0.009	0.020	76.352	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.911	0.961	79.126	0.015	0.015	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.026	-0.033	75.365	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.012	-0.017	74.248	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.011	0.006	71.632	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	GLY	0	0.030	0.032	77.594	0.000	0.000	0.000	0.000	0.000	0.000
200	A	221	TYR	0	-0.032	-0.025	80.577	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	HIS	0	0.043	0.028	74.109	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.008	0.005	78.265	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ILE	0	0.003	-0.003	72.650	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	225	LEU	0	0.011	0.018	72.044	0.001	0.001	0.000	0.000	0.000	0.000
205	A	226	LYS	1	0.816	0.926	68.611	0.018	0.018	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.837	-0.913	65.929	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	228	ASN	0	-0.014	-0.029	62.921	0.001	0.001	0.000	0.000	0.000	0.000
208	A	229	SER	0	0.008	-0.022	65.020	0.000	0.000	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.009	0.004	56.650	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	231	ALA	0	0.031	0.021	62.229	0.000	0.000	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.890	0.930	59.886	0.017	0.017	0.000	0.000	0.000	0.000
212	A	233	GLY	0	-0.005	0.006	57.480	0.001	0.001	0.000	0.000	0.000	0.000
213	A	234	GLN	0	-0.037	-0.011	54.153	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	ILE	0	-0.048	-0.001	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.962	0.973	49.722	0.019	0.019	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.056	0.025	45.577	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.800	-0.913	44.432	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.802	-0.857	44.075	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	240	VAL	0	0.015	0.005	44.717	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	LYS	1	0.820	0.913	41.672	0.015	0.015	0.000	0.000	0.000	0.000
221	A	242	GLN	0	0.033	0.007	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.028	0.035	39.728	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.054	-0.022	41.731	0.000	0.000	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.823	-0.890	37.482	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	246	ASN	0	-0.023	-0.025	35.939	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.027	0.024	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	248	LEU	0	-0.006	-0.013	42.161	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	LYS	1	0.856	0.922	32.907	0.034	0.034	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.017	0.002	38.118	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.872	-0.949	39.676	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.832	-0.893	40.951	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	253	PHE	0	0.023	0.009	34.512	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LYS	1	0.857	0.927	39.011	0.038	0.038	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.850	0.910	41.368	0.015	0.015	0.000	0.000	0.000	0.000
235	A	256	VAL	0	0.001	-0.003	38.986	0.001	0.001	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.029	-0.011	35.987	0.001	0.001	0.000	0.000	0.000	0.000
237	A	258	ASN	0	0.007	-0.002	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	259	GLN	0	-0.050	-0.024	43.745	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.927	0.974	38.633	0.015	0.015	0.000	0.000	0.000	0.000
240	A	261	GLY	0	0.019	0.007	41.950	0.000	0.000	0.000	0.000	0.000	0.000
241	A	262	GLN	0	-0.031	-0.026	43.013	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	ASP	-1	-0.857	-0.930	43.484	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	264	LEU	0	-0.039	-0.028	39.238	0.002	0.002	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.021	-0.007	43.833	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	ASN	0	-0.005	0.004	46.836	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.057	-0.018	45.388	0.002	0.002	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.014	0.015	45.736	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	LYS	1	0.838	0.918	47.864	0.014	0.014	0.000	0.000	0.000	0.000
249	A	270	VAL	0	0.017	0.011	47.978	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	GLU	-1	-0.862	-0.935	50.497	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	272	TYR	0	0.045	0.038	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.903	0.950	53.596	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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