FMO DATABASE

FMODB ID: 166NZ

Calculation Name: 3U28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U28

Chain ID: A

ChEMBL ID:

UniProt ID: P33322

Base Structure: X-ray

Registration Date: 2023-09-27

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5183317.135697
FMO2-HF: Nuclear repulsion	5046490.925916
FMO2-HF: Total energy	-136826.209781
FMO2-MP2: Total energy	-137220.413805

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-210.951	-221.412	39.558	-16.869	-12.23	0.197

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.790 / q_NPA : -0.884

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	7	VAL	0	-0.010	-0.013	3.891	-8.435	-6.640	-0.010	-0.817	-0.969	0.001
4	A	8	ILE	0	-0.002	0.008	5.839	5.897	5.897	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.880	0.941	1.740	-140.692	-149.597	27.944	-11.546	-7.494	0.136
6	A	10	PRO	0	-0.048	-0.036	7.737	-3.267	-3.267	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.911	-0.959	7.783	36.996	36.996	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.009	0.011	11.385	-2.453	-2.453	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.017	0.017	9.264	1.100	1.100	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.030	0.011	11.391	-1.709	-1.709	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.039	0.029	13.407	0.853	0.853	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.018	0.011	14.287	-0.862	-0.862	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.075	-0.043	10.036	0.808	0.808	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.773	-0.866	11.969	22.194	22.194	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.064	-0.060	8.420	2.765	2.765	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.034	-0.042	10.716	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.879	-0.938	10.134	19.887	19.887	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.075	-0.026	4.436	2.085	2.337	-0.001	-0.034	-0.217	0.000
19	A	23	PRO	0	0.003	0.001	6.598	-2.840	-2.840	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.010	-0.022	9.568	0.291	0.291	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.001	0.009	12.961	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.020	0.003	8.016	-0.504	-0.504	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.962	1.010	11.281	-16.923	-16.923	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.040	0.014	12.640	-1.198	-1.198	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.043	0.012	7.692	-1.447	-1.447	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.813	-0.859	11.714	20.838	20.838	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.853	0.884	13.251	-20.522	-20.522	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.074	-0.001	14.807	-0.942	-0.942	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.050	0.024	17.279	0.655	0.655	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.012	-0.012	16.391	0.390	0.390	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.867	0.926	19.064	-13.113	-13.113	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.076	-0.055	19.003	-0.734	-0.734	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.041	0.025	15.728	0.775	0.775	0.000	0.000	0.000	0.000
34	A	38	HIS	0	0.022	0.028	14.307	2.033	2.033	0.000	0.000	0.000	0.000
35	A	39	TYR	0	-0.044	-0.056	9.484	-2.042	-2.042	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.012	0.005	14.564	0.487	0.487	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.015	0.002	10.636	-0.908	-0.908	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.010	-0.011	12.591	-1.620	-1.620	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.017	0.008	11.249	1.542	1.542	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.006	-0.009	12.303	-1.587	-1.587	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.041	0.012	12.574	1.026	1.026	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.025	-0.026	9.374	2.015	2.015	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.014	0.018	6.316	0.567	0.567	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.028	-0.021	8.514	0.278	0.278	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.034	0.005	7.572	-0.999	-0.999	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.867	0.925	1.978	-78.776	-82.379	11.625	-4.472	-3.550	0.060
47	A	51	ARG	1	0.777	0.901	8.434	-20.425	-20.425	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.733	-0.821	11.873	16.755	16.755	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.050	0.028	14.603	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.892	0.949	17.248	-12.271	-12.271	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.050	-0.077	15.713	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.029	-0.003	12.678	0.536	0.536	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.054	0.028	16.257	-0.366	-0.366	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.052	-0.061	19.876	-0.395	-0.395	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.082	-0.065	17.180	-0.354	-0.354	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.066	0.039	18.712	0.579	0.579	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.059	-0.046	20.000	-0.744	-0.744	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.039	0.027	21.198	0.360	0.360	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.049	-0.031	23.300	-0.815	-0.815	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.024	0.008	25.029	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.745	-0.856	28.173	8.798	8.798	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.714	0.863	31.027	-7.908	-7.908	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.039	0.019	34.032	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.013	-0.021	36.900	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.048	-0.035	40.492	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	70	PRO	0	0.040	0.036	38.584	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.034	-0.077	40.096	0.149	0.149	0.000	0.000	0.000	0.000
68	A	72	SER	0	0.017	-0.023	35.588	0.184	0.184	0.000	0.000	0.000	0.000
69	A	73	HIS	0	0.009	0.009	35.473	0.371	0.371	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.817	-0.858	36.632	7.377	7.377	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.043	0.029	32.819	0.137	0.137	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.018	0.006	31.280	0.244	0.244	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.008	-0.002	32.310	0.228	0.228	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.009	-0.011	34.197	0.123	0.123	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.055	0.031	27.862	0.089	0.089	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.844	0.922	29.631	-9.141	-9.141	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.902	0.952	30.997	-8.109	-8.109	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.031	-0.010	28.406	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.039	0.013	24.614	0.068	0.068	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.731	0.854	27.144	-9.905	-9.905	0.000	0.000	0.000	0.000
81	A	85	CYS	0	-0.011	0.029	26.068	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.797	-0.887	26.884	10.086	10.086	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.842	0.893	28.317	-10.052	-10.052	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.050	0.031	27.967	0.280	0.280	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.028	-0.010	29.164	-0.317	-0.317	0.000	0.000	0.000	0.000
86	A	90	HIS	0	0.011	0.003	29.311	0.384	0.384	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.028	0.014	29.075	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.022	0.017	31.043	-0.123	-0.123	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.037	-0.036	34.875	0.150	0.150	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.027	0.044	34.223	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.842	-0.937	38.231	6.843	6.843	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.006	0.001	40.929	0.116	0.116	0.000	0.000	0.000	0.000
93	A	97	LYN	0	-0.002	0.004	41.641	0.121	0.121	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.052	0.004	38.331	0.014	0.014	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.020	0.015	36.367	0.127	0.127	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.074	0.044	32.972	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.023	-0.003	27.828	0.062	0.062	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.020	-0.005	30.083	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.034	0.017	24.723	0.208	0.208	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.014	-0.011	26.961	-0.213	-0.213	0.000	0.000	0.000	0.000
101	A	105	CYS	0	-0.058	-0.020	24.614	0.512	0.512	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.061	0.019	22.473	-0.579	-0.579	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.793	-0.870	23.904	11.967	11.967	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.807	0.883	18.330	-15.144	-15.144	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.054	0.035	21.914	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.059	-0.046	23.556	-0.380	-0.380	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.727	0.834	23.708	-12.673	-12.673	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.060	0.024	21.940	-0.349	-0.349	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.004	0.013	26.679	-0.186	-0.186	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.955	0.975	29.387	-10.373	-10.373	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.003	-0.005	27.898	-0.334	-0.334	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.074	0.039	25.257	-0.279	-0.279	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.078	-0.041	29.404	-0.354	-0.354	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.017	-0.005	33.105	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.003	0.017	30.131	-0.145	-0.145	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.028	0.022	32.203	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.749	0.865	32.209	-8.816	-8.816	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.783	-0.868	31.252	9.323	9.323	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.042	-0.044	34.812	0.141	0.141	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.067	0.045	37.181	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.095	-0.039	39.097	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.051	0.035	42.605	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.016	0.003	45.967	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.831	0.919	49.233	-5.730	-5.730	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.014	-0.001	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.087	-0.073	55.534	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.836	-0.918	58.981	4.851	4.851	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.030	0.034	59.146	0.092	0.092	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.032	-0.015	55.323	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.881	0.932	59.675	-4.975	-4.975	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.753	-0.855	58.609	5.354	5.354	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.859	-0.930	55.427	5.540	5.540	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.866	0.917	53.887	-5.339	-5.339	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.809	-0.893	53.976	5.454	5.454	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.013	0.018	49.780	0.044	0.044	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.020	0.009	49.671	0.105	0.105	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.781	0.860	50.343	-5.399	-5.399	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.007	-0.018	52.517	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.023	-0.022	45.061	0.026	0.026	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.875	-0.926	46.418	6.837	6.837	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.076	-0.031	48.670	0.048	0.048	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.072	-0.040	48.559	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.016	0.000	44.466	0.167	0.167	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.048	0.020	44.617	-0.131	-0.131	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.040	-0.037	45.286	0.091	0.091	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.036	0.037	46.642	-0.181	-0.181	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.001	-0.004	48.379	0.076	0.076	0.000	0.000	0.000	0.000
148	A	152	GLN	0	0.047	0.019	46.367	0.099	0.099	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.890	0.938	50.364	-5.601	-5.601	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.006	0.004	48.186	0.022	0.022	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.001	0.010	47.756	-0.169	-0.169	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.041	-0.018	50.200	0.069	0.069	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.074	0.039	52.933	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.040	-0.010	56.494	0.076	0.076	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.022	0.015	56.603	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.050	0.003	56.812	0.108	0.108	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.954	0.983	52.471	-5.760	-5.760	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.872	0.961	51.367	-5.686	-5.686	0.000	0.000	0.000	0.000
159	A	163	GLN	0	0.041	0.017	51.304	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.020	-0.010	51.917	0.081	0.081	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.863	0.928	44.285	-6.854	-6.854	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.069	0.035	46.860	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.700	0.845	40.885	-7.302	-7.302	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.002	-0.008	41.155	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.021	-0.003	41.138	0.222	0.222	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.014	-0.013	36.178	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.831	-0.903	36.341	8.454	8.454	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.030	-0.028	40.579	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.051	0.029	40.742	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.017	-0.012	42.703	0.051	0.051	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.064	-0.025	39.688	0.032	0.032	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.923	-0.967	43.639	6.568	6.568	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.006	-0.026	46.729	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.750	-0.848	50.239	5.693	5.693	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.002	-0.012	52.839	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.943	0.975	56.071	-5.326	-5.326	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.891	0.923	48.739	-6.124	-6.124	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.031	-0.004	54.844	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.018	-0.011	49.555	0.039	0.039	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.046	0.030	49.073	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.017	0.010	42.569	0.043	0.043	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.008	-0.006	43.205	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	187	TRP	0	0.015	-0.006	34.712	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.009	-0.014	38.893	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.009	0.026	35.988	0.235	0.235	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.028	-0.028	36.911	-0.221	-0.221	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.752	-0.858	36.831	7.775	7.775	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.004	0.017	35.910	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.006	-0.007	37.804	-0.164	-0.164	0.000	0.000	0.000	0.000
190	A	194	THR	0	0.026	0.008	40.655	-0.275	-0.275	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.010	-0.013	42.032	0.087	0.087	0.000	0.000	0.000	0.000
192	A	196	MET	0	0.108	0.056	41.195	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	197	ARG	1	1.003	0.997	44.400	-6.367	-6.367	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.042	-0.037	47.234	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.016	0.022	44.940	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	200	CYS	0	0.007	0.012	46.987	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.023	-0.003	49.842	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	202	HIS	0	-0.027	-0.037	50.944	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.045	0.034	48.248	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.026	0.015	52.806	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.089	-0.041	55.662	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.003	-0.002	53.741	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.011	0.010	53.833	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	208	GLY	0	-0.016	0.017	58.092	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.072	-0.044	58.180	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.027	0.031	58.531	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.051	-0.011	54.702	0.039	0.039	0.000	0.000	0.000	0.000
208	A	212	HIS	0	-0.056	-0.015	51.374	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.004	0.001	44.819	0.077	0.077	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.035	-0.015	48.271	-0.162	-0.162	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.903	-0.958	43.409	6.862	6.862	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.048	-0.043	39.950	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.822	0.873	32.221	-8.800	-8.800	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.756	0.862	32.564	-8.933	-8.933	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.056	0.040	31.575	0.194	0.194	0.000	0.000	0.000	0.000
216	A	220	ARG	1	0.890	0.943	25.664	-10.474	-10.474	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.037	-0.019	29.239	-0.495	-0.495	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.001	-0.010	28.454	0.288	0.288	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.013	-0.009	23.132	0.035	0.035	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.030	-0.005	21.152	0.289	0.289	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.008	-0.036	25.106	-0.556	-0.556	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.773	-0.901	26.116	9.452	9.452	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.005	-0.001	25.593	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.838	-0.878	21.985	12.503	12.503	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.039	-0.031	18.761	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	230	MET	0	-0.041	0.028	21.780	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	231	VAL	0	0.007	0.018	23.164	0.028	0.028	0.000	0.000	0.000	0.000
228	A	232	THR	0	-0.007	-0.038	26.255	-0.392	-0.392	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.004	-0.032	28.590	0.194	0.194	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.027	0.018	30.413	0.106	0.106	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.738	-0.808	25.447	10.598	10.598	0.000	0.000	0.000	0.000
232	A	236	VAL	0	-0.023	-0.017	25.906	0.306	0.306	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.046	-0.023	26.976	0.042	0.042	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.857	-0.931	28.064	9.546	9.546	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.024	-0.010	22.802	0.208	0.208	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.051	-0.042	23.970	0.541	0.541	0.000	0.000	0.000	0.000
237	A	241	TRP	0	0.010	0.017	25.971	0.091	0.091	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.052	0.022	23.247	-0.092	-0.092	0.000	0.000	0.000	0.000
239	A	243	TYR	0	0.010	0.025	20.089	-0.120	-0.120	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.798	-0.884	24.008	10.398	10.398	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.117	-0.063	27.405	-0.452	-0.452	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.077	-0.053	24.726	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.898	0.954	22.250	-10.689	-10.689	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.759	-0.833	18.499	14.990	14.990	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.815	-0.907	15.766	16.463	16.463	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.082	-0.069	16.303	0.103	0.103	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.017	0.002	17.358	0.310	0.310	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.020	0.000	19.841	0.015	0.015	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.745	0.833	12.272	-19.272	-19.272	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.034	-0.020	16.397	0.480	0.480	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.015	0.003	17.764	-0.155	-0.155	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.051	-0.008	18.741	-0.468	-0.468	0.000	0.000	0.000	0.000
253	A	257	GLN	0	0.011	0.008	16.850	1.157	1.157	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.017	0.001	13.118	-0.460	-0.460	0.000	0.000	0.000	0.000
255	A	259	LEU	0	0.008	0.009	16.290	-0.413	-0.413	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.772	-0.877	14.422	18.085	18.085	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.000	-0.011	16.578	0.356	0.356	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.062	-0.026	17.564	-0.546	-0.546	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.050	-0.035	19.083	-0.656	-0.656	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.004	-0.007	16.281	0.104	0.104	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.030	0.031	18.876	0.107	0.107	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.128	-0.065	21.768	-0.546	-0.546	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.869	0.928	21.220	-10.759	-10.759	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.744	0.817	14.972	-19.137	-19.137	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.019	0.001	19.963	-0.298	-0.298	0.000	0.000	0.000	0.000
266	A	270	VAL	0	-0.043	-0.007	13.695	0.280	0.280	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.030	-0.019	16.675	-0.667	-0.667	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.892	0.943	15.777	-14.828	-14.828	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.727	-0.859	12.446	23.814	23.814	0.000	0.000	0.000	0.000
270	A	274	SER	0	-0.007	0.000	15.735	-0.986	-0.986	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.011	-0.006	19.077	-1.128	-1.128	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.032	0.030	16.099	-0.721	-0.721	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.032	-0.018	19.561	-1.084	-1.084	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.036	0.008	22.159	-0.585	-0.585	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.001	0.011	22.134	-0.539	-0.539	0.000	0.000	0.000	0.000
276	A	280	CYS	0	-0.071	-0.040	21.645	-0.386	-0.386	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.092	-0.079	24.609	-0.777	-0.777	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.007	0.014	27.514	-0.433	-0.433	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.031	-0.011	28.077	-0.302	-0.302	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.911	0.945	28.106	-9.975	-9.975	0.000	0.000	0.000	0.000
281	A	285	LEU	0	0.024	0.025	22.268	0.326	0.326	0.000	0.000	0.000	0.000
282	A	286	MET	0	0.013	0.011	25.593	-0.484	-0.484	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.074	0.046	25.214	0.688	0.688	0.000	0.000	0.000	0.000
284	A	288	PRO	0	0.014	-0.001	24.550	0.579	0.579	0.000	0.000	0.000	0.000
285	A	289	GLY	0	-0.028	-0.012	21.662	0.612	0.612	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.004	0.011	20.218	0.941	0.941	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.013	-0.003	14.111	0.002	0.002	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.815	0.884	12.837	-22.672	-22.672	0.000	0.000	0.000	0.000
289	A	293	TYR	0	-0.008	-0.005	18.267	0.008	0.008	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.708	-0.821	19.564	16.745	16.745	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.908	-0.949	21.819	12.409	12.409	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.024	0.009	24.652	0.020	0.020	0.000	0.000	0.000	0.000
293	A	297	ILE	0	-0.084	-0.024	23.504	-0.122	-0.122	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.847	-0.944	27.991	9.841	9.841	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.021	-0.009	31.244	0.223	0.223	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.065	-0.042	32.712	-0.303	-0.303	0.000	0.000	0.000	0.000
297	A	301	ASP	-1	-0.746	-0.846	28.670	10.767	10.767	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.855	-0.899	27.705	10.642	10.642	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.010	0.004	23.826	0.185	0.185	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.035	-0.022	19.182	-0.246	-0.246	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.007	0.004	20.261	0.440	0.440	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.025	-0.007	13.907	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	307	THR	0	0.010	-0.011	12.620	0.145	0.145	0.000	0.000	0.000	0.000
304	A	308	THR	0	0.010	-0.016	10.523	1.109	1.109	0.000	0.000	0.000	0.000
305	A	309	LYS	1	0.848	0.942	8.098	-23.406	-23.406	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.056	0.018	8.996	1.204	1.204	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.791	-0.876	11.330	21.060	21.060	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.033	0.002	13.875	-0.463	-0.463	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.009	0.001	17.250	-0.508	-0.508	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.002	-0.021	19.530	-0.782	-0.782	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.026	0.041	22.191	0.414	0.414	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.025	-0.031	24.750	-0.403	-0.403	0.000	0.000	0.000	0.000
313	A	317	ILE	0	0.028	0.029	27.072	0.052	0.052	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.045	0.026	28.121	0.065	0.065	0.000	0.000	0.000	0.000
315	A	319	GLN	0	-0.103	-0.080	29.307	-0.663	-0.663	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.021	0.002	29.536	-0.103	-0.103	0.000	0.000	0.000	0.000
317	A	321	SER	0	0.028	0.007	29.560	0.404	0.404	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.019	-0.035	25.260	0.098	0.098	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.036	0.018	27.312	0.335	0.335	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.792	-0.849	30.020	9.800	9.800	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.032	-0.026	24.741	0.149	0.149	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.033	-0.010	26.386	0.405	0.405	0.000	0.000	0.000	0.000
323	A	327	SER	0	-0.054	-0.036	27.365	-0.123	-0.123	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.003	0.018	30.535	-0.402	-0.402	0.000	0.000	0.000	0.000
325	A	329	ASP	-1	-0.842	-0.919	29.646	11.274	11.274	0.000	0.000	0.000	0.000
326	A	330	HIS	0	-0.102	-0.052	30.282	0.293	0.293	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.084	0.040	31.629	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.022	-0.035	29.859	0.433	0.433	0.000	0.000	0.000	0.000
329	A	333	VAL	0	0.034	0.008	25.020	-0.136	-0.136	0.000	0.000	0.000	0.000
330	A	334	ALA	0	0.001	0.008	25.879	0.039	0.039	0.000	0.000	0.000	0.000
331	A	335	SER	0	0.015	0.013	27.942	-0.158	-0.158	0.000	0.000	0.000	0.000
332	A	336	VAL	0	-0.050	-0.017	25.652	0.021	0.021	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.795	0.898	28.067	-10.550	-10.550	0.000	0.000	0.000	0.000
334	A	338	ARG	1	0.794	0.876	26.834	-10.733	-10.733	0.000	0.000	0.000	0.000
335	A	339	CYS	0	0.029	0.029	23.998	0.475	0.475	0.000	0.000	0.000	0.000
336	A	340	ILE	0	-0.053	-0.016	20.429	-0.469	-0.469	0.000	0.000	0.000	0.000
337	A	341	MET	0	0.014	0.036	15.429	-0.090	-0.090	0.000	0.000	0.000	0.000
338	A	342	GLU	-1	-0.767	-0.839	20.500	12.012	12.012	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.922	0.943	21.444	-10.340	-10.340	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.762	-0.844	22.645	12.018	12.018	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.022	-0.002	16.011	0.066	0.066	0.000	0.000	0.000	0.000
342	A	346	TYR	0	0.011	-0.015	12.684	1.156	1.156	0.000	0.000	0.000	0.000
343	A	347	PRO	0	0.031	0.020	18.035	-0.866	-0.866	0.000	0.000	0.000	0.000
344	A	348	ARG	1	0.869	0.918	21.045	-11.243	-11.243	0.000	0.000	0.000	0.000
345	A	349	ARG	1	0.858	0.927	22.388	-13.611	-13.611	0.000	0.000	0.000	0.000
346	A	350	TRP	0	0.047	0.030	24.810	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)