FMO DATABASE

FMODB ID: LZ5Z9

Calculation Name: 4IUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IUY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3218410.917544
FMO2-HF: Nuclear repulsion	3121245.836041
FMO2-HF: Total energy	-97165.081503
FMO2-MP2: Total energy	-97449.600903

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-29.235	-22.753	4.904	-3.815	-7.572	0.033

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	4	PHE	0	-0.019	-0.019	2.157	-12.326	-7.980	3.847	-3.510	-4.682	0.032
4	A	5	ASP	-1	-0.935	-0.962	2.767	-16.024	-13.754	0.939	-0.795	-2.415	0.000
5	A	6	VAL	0	-0.008	-0.023	3.521	3.043	2.802	0.119	0.496	-0.375	0.001
6	A	7	LYS	1	0.972	1.000	5.487	4.906	4.906	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.948	-0.987	7.151	-2.141	-2.141	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.875	0.962	8.293	2.101	2.101	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.014	-0.009	11.709	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.026	-0.014	10.787	0.129	0.129	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.005	0.003	14.808	0.022	0.022	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.002	-0.002	15.363	0.068	0.068	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.066	0.028	19.370	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.021	-0.003	22.138	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.035	0.009	21.730	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.017	-0.019	22.804	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.052	0.002	23.912	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.079	0.028	23.494	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.038	0.026	18.819	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.012	-0.012	19.177	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.841	0.918	19.060	0.242	0.242	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.014	0.007	14.853	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.009	-0.006	14.603	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.003	-0.009	13.915	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.810	-0.883	14.335	-0.727	-0.727	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.081	-0.032	9.183	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.018	-0.019	9.258	-0.245	-0.245	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.012	0.018	9.769	-0.413	-0.413	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.938	0.981	9.558	0.628	0.628	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.998	-0.997	4.551	-4.569	-4.462	-0.001	-0.006	-0.100	0.000
31	A	32	GLY	0	-0.020	-0.008	6.373	-1.298	-1.298	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.026	0.017	8.912	0.060	0.060	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.019	0.000	10.393	0.280	0.280	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.005	0.005	13.474	0.077	0.077	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.013	0.010	16.352	0.058	0.058	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.007	0.005	19.217	0.046	0.046	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.026	-0.002	21.511	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.037	-0.020	24.929	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.978	0.998	27.652	0.121	0.121	0.000	0.000	0.000	0.000
40	A	41	ARG	0	0.008	0.018	31.097	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.049	0.018	28.538	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.859	-0.945	29.347	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.901	0.929	28.633	0.154	0.154	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.002	0.006	24.076	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.921	0.983	24.813	0.340	0.340	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.869	-0.934	25.608	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.004	0.003	19.407	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.876	-0.957	21.220	-0.541	-0.541	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.040	-0.019	21.638	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.033	-0.031	18.647	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.042	0.025	16.109	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.869	0.936	17.693	0.538	0.538	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.086	-0.062	19.535	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.953	-0.962	17.196	-0.685	-0.685	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.059	-0.039	13.263	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.039	0.002	14.439	-0.166	-0.166	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.038	0.000	12.505	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.026	-0.019	15.505	0.153	0.153	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.012	-0.013	17.234	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.004	0.005	19.781	0.027	0.027	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.030	-0.018	22.275	0.014	0.014	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.024	0.001	23.950	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.015	-0.007	27.413	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.008	-0.008	27.609	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.860	-0.935	30.862	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.002	-0.010	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.009	-0.014	29.906	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.882	-0.932	32.875	-0.135	-0.135	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.851	0.915	32.104	0.085	0.085	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.073	-0.035	32.370	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.091	0.056	32.476	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.021	-0.012	26.984	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.941	0.968	28.419	0.152	0.152	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.897	-0.949	30.139	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.037	-0.015	24.811	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.014	-0.010	23.593	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.002	0.007	26.504	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.047	-0.015	28.347	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.032	0.008	21.882	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.889	-0.950	24.784	-0.337	-0.337	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.076	-0.032	26.160	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.977	-0.985	24.909	-0.485	-0.485	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.054	-0.020	23.911	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.038	-0.007	19.298	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.059	-0.043	18.880	0.065	0.065	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.026	-0.015	17.670	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.841	-0.908	13.457	-1.053	-1.053	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.006	-0.005	11.914	0.118	0.118	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.016	0.014	15.292	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.008	0.004	13.749	0.084	0.084	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.021	-0.020	18.213	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.009	-0.017	20.289	0.082	0.082	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.034	0.001	22.307	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.035	-0.013	26.048	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.068	-0.012	28.320	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.017	-0.006	31.804	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.855	-0.930	34.252	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.085	-0.044	37.303	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.896	0.959	39.827	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.961	0.972	42.622	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.002	-0.016	43.401	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.017	-0.022	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.906	-0.933	46.505	0.019	0.019	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.093	-0.054	39.203	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.004	0.004	44.786	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.849	-0.938	44.070	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.908	-0.949	43.296	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.852	-0.926	40.803	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.024	-0.013	39.223	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.844	-0.917	38.526	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.927	0.972	36.299	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.061	-0.050	34.204	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.002	-0.011	33.720	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.902	-0.949	33.809	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.072	-0.030	30.501	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.048	-0.032	29.325	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.032	-0.002	28.896	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.968	0.996	30.340	0.046	0.046	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.051	0.028	29.406	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.008	0.003	25.390	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.007	0.011	26.465	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.039	-0.036	28.767	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	CYS	0	0.008	0.003	24.830	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.005	0.011	24.167	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.010	-0.007	25.207	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.872	-0.941	27.542	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.034	0.004	20.872	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.028	0.021	23.398	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.047	-0.018	24.595	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	131	HIS	0	-0.023	0.007	21.846	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.019	0.001	17.980	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.020	-0.012	22.633	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.856	0.936	25.460	0.241	0.241	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.005	0.004	22.445	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-1.010	-0.993	22.728	-0.295	-0.295	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.876	0.942	16.300	0.722	0.722	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.888	0.938	17.389	0.171	0.171	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.057	0.032	15.580	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.022	-0.019	14.183	0.088	0.088	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.024	-0.015	16.195	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.007	-0.002	13.289	0.088	0.088	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.023	-0.028	17.925	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.021	0.020	17.976	0.061	0.061	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.024	-0.047	21.603	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.051	0.001	24.694	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.005	0.011	25.529	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.044	-0.028	27.450	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.037	-0.013	27.097	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.037	-0.025	27.656	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.055	-0.015	30.608	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.008	-0.007	32.881	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.022	-0.017	34.740	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.026	-0.012	37.130	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.028	0.015	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.032	0.028	35.196	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.054	0.020	36.538	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.060	0.035	37.580	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.033	0.019	28.309	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.024	-0.008	32.763	0.009	0.009	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.021	0.020	33.468	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.025	-0.012	32.543	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.906	0.962	25.867	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.035	0.018	29.154	0.016	0.016	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.028	-0.005	31.081	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.013	-0.011	25.087	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.884	0.943	25.798	-0.265	-0.265	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.065	-0.044	26.972	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.007	0.004	28.096	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.012	-0.013	22.369	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.875	-0.914	24.715	0.247	0.247	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.002	0.003	26.311	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.029	-0.028	24.683	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.003	0.017	23.017	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.041	-0.016	24.153	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.999	-1.011	27.014	0.038	0.038	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.014	-0.006	23.930	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.062	0.045	22.871	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.853	0.932	23.635	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.007	-0.021	24.078	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.047	-0.020	20.485	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.025	0.023	18.827	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.015	0.019	14.522	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.012	0.003	18.558	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.010	-0.009	16.464	0.081	0.081	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.023	0.013	19.409	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.009	0.018	14.923	0.082	0.082	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.007	-0.002	19.432	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.016	0.010	20.707	0.041	0.041	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.001	-0.023	22.719	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.004	-0.006	25.665	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	192	MET	0	0.018	0.019	22.474	0.014	0.014	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.014	0.019	25.357	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.052	-0.028	24.786	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.818	-0.924	27.271	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.100	-0.053	27.324	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.071	-0.039	28.410	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.755	-0.880	32.255	0.018	0.018	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.955	-0.939	33.729	0.010	0.010	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.052	0.005	33.656	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.031	-0.022	29.691	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.034	-0.026	32.731	0.011	0.011	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.031	-0.033	34.994	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.844	-0.966	37.614	0.071	0.071	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.069	-0.030	40.232	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.076	0.050	36.450	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.013	-0.009	35.529	0.023	0.023	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.064	-0.051	37.016	0.013	0.013	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.040	0.014	33.337	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.037	0.056	30.519	0.020	0.020	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.877	0.933	33.033	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.880	0.937	34.564	-0.142	-0.142	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.034	0.033	28.210	0.015	0.015	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.046	0.006	28.100	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.000	-0.013	24.247	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.814	0.912	27.579	-0.226	-0.226	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.971	0.989	24.100	-0.318	-0.318	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.009	0.007	26.941	0.017	0.017	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.042	-0.016	21.317	0.017	0.017	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.840	-0.919	20.272	0.065	0.065	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.013	-0.018	18.223	0.043	0.043	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.821	-0.921	15.362	0.038	0.038	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.931	-0.957	14.825	0.496	0.496	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.069	-0.051	15.621	0.125	0.125	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.028	0.032	10.799	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.027	0.021	9.891	0.041	0.041	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.002	-0.017	10.278	0.227	0.227	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.015	0.004	11.809	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.053	0.033	5.335	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.035	-0.006	7.965	0.201	0.201	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.055	-0.042	9.370	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.026	0.034	9.641	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.017	-0.012	6.499	0.079	0.079	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.005	-0.009	6.651	0.400	0.400	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.021	-0.009	6.212	0.096	0.096	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.021	0.015	8.219	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.017	-0.009	11.478	-0.414	-0.414	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.061	-0.023	13.614	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.040	-0.012	13.580	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.023	-0.005	16.755	-0.087	-0.087	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.029	0.018	19.612	0.015	0.015	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.008	0.010	17.231	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.759	-0.864	20.903	0.217	0.217	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.011	-0.002	15.314	0.035	0.035	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.888	0.949	19.440	-0.414	-0.414	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.013	0.018	17.764	0.067	0.067	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.715	-0.871	20.831	0.302	0.302	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.017	0.020	22.864	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.033	-0.006	24.425	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.023	-0.022	26.582	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.040	-0.030	27.045	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.056	-0.025	28.523	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.018	0.011	30.386	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.027	-0.011	32.944	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)