FMO DATABASE

FMODB ID: J2M49

Calculation Name: 1IXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IXV

Chain ID: A

ChEMBL ID:

UniProt ID: P50086

Base Structure: X-ray

Registration Date: 2023-09-26

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2687695.470385
FMO2-HF: Nuclear repulsion	2598220.612205
FMO2-HF: Total energy	-89474.85818
FMO2-MP2: Total energy	-89738.355057

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-10.628	-7.155	0.041	-1.358	-2.157	0.004

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.006

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	5	PRO	0	-0.010	-0.014	3.251	-2.249	0.546	0.043	-1.197	-1.642	0.005
4	A	6	LEU	0	0.021	0.013	5.192	-1.069	-0.988	-0.001	-0.005	-0.075	0.000
5	A	7	HIS	0	0.043	0.017	6.677	0.252	0.252	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.023	-0.018	5.105	1.346	1.518	-0.001	-0.004	-0.166	0.000
7	A	9	ALA	0	0.013	0.010	7.266	-0.646	-0.646	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.076	-0.044	10.241	-0.466	-0.466	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.064	-0.020	6.694	-0.327	-0.327	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.881	-0.926	9.797	1.521	1.521	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.048	-0.024	12.744	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.799	-0.879	11.883	1.828	1.828	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.030	-0.007	14.494	0.160	0.160	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.019	0.011	16.174	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.886	0.914	10.588	-2.157	-2.157	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.010	0.002	12.676	0.161	0.161	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.054	-0.025	13.717	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.909	-0.951	13.690	1.204	1.204	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.036	-0.031	8.652	0.067	0.067	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.026	-0.009	12.252	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.012	0.008	14.777	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.035	-0.010	12.914	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.898	0.937	7.675	-3.273	-3.273	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.110	0.052	12.692	0.021	0.021	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.062	-0.024	12.960	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.006	-0.012	7.366	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.020	-0.002	11.367	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.012	-0.010	14.238	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.004	0.005	6.942	0.071	0.071	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.933	0.958	10.688	0.590	0.590	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.790	-0.878	6.471	-2.292	-2.292	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.069	-0.034	3.772	-3.035	-2.610	0.000	-0.152	-0.274	-0.001
33	A	35	ASP	-1	-0.871	-0.937	7.713	-1.664	-1.664	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.010	-0.003	10.590	0.319	0.319	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.775	0.884	10.969	0.764	0.764	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.002	-0.005	10.998	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.020	-0.005	10.975	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.034	0.013	12.626	0.022	0.022	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.036	0.018	13.858	0.042	0.042	0.000	0.000	0.000	0.000
40	A	42	TRP	0	0.013	-0.014	8.902	0.144	0.144	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.007	0.022	13.489	0.012	0.012	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.011	0.011	15.894	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.043	-0.024	14.986	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.049	-0.026	12.271	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.006	0.009	17.105	0.040	0.040	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.052	0.052	17.122	0.009	0.009	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.035	-0.047	19.151	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.877	-0.936	21.674	0.410	0.410	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.013	-0.002	15.443	0.018	0.018	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.024	-0.022	18.899	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.044	0.019	20.111	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.005	0.005	17.355	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.013	-0.006	15.339	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.032	0.006	19.466	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.052	-0.016	22.678	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.892	0.948	19.457	-0.541	-0.541	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.054	-0.032	19.273	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.884	-0.936	22.622	0.149	0.149	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.077	-0.035	25.566	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.020	0.003	20.918	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.080	0.042	24.316	0.022	0.022	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.031	0.002	22.189	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.852	-0.927	22.561	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.889	-0.943	22.643	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.073	-0.043	16.649	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.051	-0.036	18.953	0.017	0.017	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.808	-0.876	15.791	-0.548	-0.548	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.811	-0.903	13.287	-1.090	-1.090	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.076	-0.059	16.306	0.027	0.027	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.006	-0.012	18.854	0.065	0.065	0.000	0.000	0.000	0.000
71	A	73	TRP	0	-0.049	-0.036	18.626	0.072	0.072	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.052	0.037	18.861	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.043	0.004	18.285	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.069	0.030	20.073	0.023	0.023	0.000	0.000	0.000	0.000
75	A	77	HIS	0	0.023	0.010	21.927	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.023	-0.004	16.466	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.031	0.023	20.770	0.015	0.015	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.041	-0.016	23.149	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.020	-0.008	22.213	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.035	-0.026	20.243	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.009	0.009	23.349	0.011	0.011	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.000	0.003	25.110	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.025	-0.014	27.012	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.913	-0.946	28.062	0.191	0.191	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.033	0.005	22.633	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.032	-0.016	26.014	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.943	0.964	27.661	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.009	0.013	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.035	-0.020	22.415	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.024	-0.023	26.585	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.927	-0.961	30.122	0.064	0.064	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.852	0.934	25.577	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.016	-0.003	30.291	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.019	-0.007	28.060	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.867	0.948	29.285	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.016	0.004	27.126	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.823	-0.926	29.155	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.045	-0.027	29.989	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.067	-0.043	31.452	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.912	0.978	24.431	0.187	0.187	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.036	-0.012	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.030	-0.004	23.225	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.049	0.014	20.726	0.050	0.050	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.039	-0.026	23.404	0.013	0.013	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.040	0.009	26.682	0.020	0.020	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.068	-0.013	26.282	0.020	0.020	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.087	0.014	27.856	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	CYS	0	0.031	0.000	27.225	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.049	0.035	28.422	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.015	0.013	29.652	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.061	-0.029	23.958	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.024	0.019	27.702	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.016	0.003	29.487	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.025	-0.008	30.118	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.876	0.950	22.784	0.133	0.133	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.844	0.922	29.217	0.080	0.080	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.006	0.024	26.124	0.019	0.019	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.002	-0.012	31.754	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.825	-0.927	33.767	0.009	0.009	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.023	0.019	28.928	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.011	-0.025	32.198	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.069	-0.040	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.028	0.017	31.988	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.004	-0.001	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.007	-0.013	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.922	-0.953	37.984	0.010	0.010	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.061	-0.034	35.824	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.017	0.012	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.044	-0.005	34.462	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.002	0.002	36.195	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.035	0.004	36.463	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.860	0.916	38.480	0.067	0.067	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.045	0.036	33.666	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.920	0.965	35.385	0.124	0.124	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.771	-0.875	30.702	-0.208	-0.208	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.915	0.968	27.006	0.353	0.353	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.012	-0.016	28.907	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.041	-0.025	34.228	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.026	-0.005	34.281	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.010	0.003	35.131	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.012	-0.007	33.996	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.039	0.020	35.582	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.040	0.021	36.551	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.921	0.956	28.032	0.192	0.192	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.001	-0.002	34.905	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.000	0.000	37.081	0.006	0.006	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.003	0.020	35.154	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.015	-0.007	32.690	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.089	0.048	35.905	0.009	0.009	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.087	-0.037	37.157	0.011	0.011	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.100	0.037	39.243	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.915	0.972	38.808	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.035	0.010	35.560	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.041	0.031	39.221	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.770	-0.837	41.875	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.060	-0.013	38.008	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.015	-0.019	37.146	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.026	-0.010	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.055	0.038	44.897	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.038	-0.015	41.817	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.023	0.001	42.056	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.814	0.921	42.904	0.028	0.028	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.002	-0.008	41.924	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.062	-0.018	43.490	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.062	0.006	43.901	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.018	0.014	45.560	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.052	-0.031	40.872	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.009	-0.011	42.903	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.781	-0.876	37.747	-0.158	-0.158	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.857	0.904	34.780	0.214	0.214	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.052	-0.014	36.707	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.043	0.025	40.912	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	TRP	0	-0.028	-0.015	39.814	0.007	0.007	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.016	0.014	41.717	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.000	-0.022	41.008	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.012	0.024	42.049	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.016	0.009	43.088	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.030	-0.024	37.086	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.013	0.010	40.340	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.007	0.004	42.154	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.005	0.012	40.722	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.975	-0.990	36.467	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.020	-0.006	40.009	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.047	-0.022	37.876	0.015	0.015	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.036	0.005	43.354	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.878	-0.951	46.124	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.037	-0.020	43.024	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.001	-0.005	44.989	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.043	0.020	46.939	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.050	-0.003	45.253	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.035	-0.038	43.503	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.006	-0.001	47.910	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.824	-0.904	51.318	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.769	0.875	49.129	0.031	0.031	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.107	-0.107	47.361	0.002	0.002	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.039	0.034	50.402	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.030	-0.013	48.350	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.896	-0.945	50.126	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	201	TYR	0	-0.034	-0.050	50.413	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.856	-0.936	51.982	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.031	-0.002	48.684	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.026	-0.020	50.177	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.850	-0.899	44.951	-0.134	-0.134	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.048	-0.025	42.676	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.862	0.907	42.103	0.151	0.151	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.000	0.004	47.819	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.009	0.008	47.535	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.875	0.938	49.092	0.072	0.072	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.039	0.011	47.403	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.827	-0.917	47.869	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.905	-0.961	49.789	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.055	-0.019	44.147	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.045	-0.016	44.685	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.001	0.025	41.318	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ASN	0	-0.041	-0.026	44.689	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.780	-0.899	47.894	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.102	-0.064	50.007	0.006	0.006	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.020	0.016	45.840	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.901	0.956	49.213	0.077	0.077	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.937	0.968	51.360	0.051	0.051	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.005	0.009	50.181	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.060	0.019	50.333	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.008	-0.004	52.373	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.123	-0.071	55.696	0.004	0.004	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.104	-0.057	54.043	0.005	0.005	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.028	0.005	52.877	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.031	-0.008	56.106	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.948	-0.944	58.129	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.012	-0.018	58.325	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:3:ASN)