FMO DATABASE

FMODB ID: N23ZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2685431.878427
FMO2-HF: Nuclear repulsion	2595958.20542
FMO2-HF: Total energy	-89473.673007
FMO2-MP2: Total energy	-89737.161446

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.
-10.566	-7.476	0.01	-1.149	-1.95	0.003

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 : -0.001 / q_NPA : -0.007

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	-0.030	-0.020	3.428	-1.604	1.044	0.013	-1.128	-1.532	0.003
4	A	6	LEU	0	0.027	0.014	5.008	-0.951	-0.869	-0.001	-0.006	-0.075	0.000
5	A	7	HIS	0	0.071	0.027	7.135	0.179	0.179	0.000	0.000	0.000	0.000
6	A	8	GLN	0	0.043	0.014	4.775	0.528	0.659	-0.001	-0.005	-0.125	0.000
7	A	9	ALA	0	0.002	0.007	7.447	-0.412	-0.412	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.087	-0.044	10.222	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.052	-0.009	6.903	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.932	-0.954	9.846	0.759	0.759	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.057	-0.025	12.829	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.870	-0.944	11.954	1.494	1.494	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.032	-0.010	14.342	0.158	0.158	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.024	0.012	16.070	0.025	0.025	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.950	0.972	10.536	-2.002	-2.002	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.002	0.011	12.522	0.178	0.178	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.042	-0.021	13.535	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.923	-0.954	13.392	1.259	1.259	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.048	-0.038	8.533	0.112	0.112	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.029	-0.010	12.047	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.021	0.005	14.602	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.035	-0.010	12.776	0.044	0.044	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.904	0.941	7.628	-3.784	-3.784	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.110	0.051	12.748	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.069	-0.030	12.750	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.007	-0.006	7.668	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.015	0.000	11.367	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.018	-0.008	14.233	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.003	0.002	6.558	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.933	0.956	10.559	0.567	0.567	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.780	-0.867	7.032	-2.182	-2.182	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.068	-0.031	4.688	-1.969	-1.740	-0.001	-0.010	-0.218	0.000
33	A	35	ASP	-1	-0.873	-0.934	8.032	-1.889	-1.889	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.008	-0.006	10.590	0.311	0.311	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.782	0.880	11.092	1.031	1.031	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.010	0.001	10.736	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.009	-0.017	10.896	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.047	0.019	12.846	0.011	0.011	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.011	0.000	14.139	0.020	0.020	0.000	0.000	0.000	0.000
40	A	42	TRP	0	-0.013	-0.036	9.853	0.188	0.188	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.037	0.017	13.941	0.024	0.024	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.021	0.003	16.220	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.047	-0.027	15.420	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.049	-0.026	12.654	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.015	-0.009	17.332	0.065	0.065	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.066	0.049	17.340	0.026	0.026	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.021	-0.037	19.377	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.880	-0.935	21.660	0.307	0.307	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.007	-0.002	15.217	0.024	0.024	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.008	-0.008	19.009	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.045	0.021	20.352	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.009	0.005	17.436	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.006	0.002	15.238	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.034	0.005	19.302	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.057	-0.023	22.529	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.906	0.953	19.119	-0.481	-0.481	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.060	-0.035	18.900	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.890	-0.942	22.622	0.110	0.110	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.075	-0.034	25.581	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.020	0.004	20.790	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.067	0.031	24.137	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.034	-0.006	21.722	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.848	-0.923	22.321	-0.190	-0.190	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.902	-0.959	22.362	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.078	-0.046	16.732	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.060	-0.043	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.781	-0.862	15.836	-0.782	-0.782	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.819	-0.902	13.566	-1.139	-1.139	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.112	-0.073	16.636	0.034	0.034	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.007	-0.020	19.314	0.070	0.070	0.000	0.000	0.000	0.000
71	A	73	TRP	0	-0.040	-0.025	19.195	0.069	0.069	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.076	0.051	19.044	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.043	0.000	18.116	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.053	0.021	20.356	0.020	0.020	0.000	0.000	0.000	0.000
75	A	77	HIS	0	-0.001	0.007	22.461	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.019	0.001	17.215	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.026	0.020	21.401	0.013	0.013	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.031	-0.006	23.692	0.017	0.017	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.050	-0.023	22.800	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.023	-0.017	20.837	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.007	0.008	23.798	0.014	0.014	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.037	0.028	25.570	0.017	0.017	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.034	-0.009	27.366	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.937	-0.955	28.268	0.104	0.104	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.012	-0.001	23.103	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.028	-0.012	26.374	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.953	0.964	28.149	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.000	0.018	26.479	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.041	-0.021	22.888	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.004	-0.006	26.868	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.927	-0.958	30.268	0.021	0.021	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.863	0.948	25.355	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.001	-0.005	30.322	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.013	-0.008	27.935	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.861	0.942	29.022	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.001	0.005	26.963	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.868	-0.943	28.907	-0.132	-0.132	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.036	-0.023	30.003	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.036	-0.019	31.807	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.943	1.000	24.799	0.246	0.246	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.038	-0.016	28.478	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.016	0.005	23.746	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.036	0.011	20.995	0.059	0.059	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.087	-0.049	23.431	0.045	0.045	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.041	0.008	27.112	0.022	0.022	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.062	-0.007	26.836	0.021	0.021	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.086	0.020	28.438	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	CYS	0	0.053	0.007	27.892	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.047	0.032	29.139	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.014	0.006	30.310	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.067	-0.038	24.729	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.029	0.023	28.366	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.016	0.008	30.076	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.033	-0.016	30.723	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.909	0.968	23.725	0.272	0.272	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.910	0.953	29.719	0.138	0.138	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.008	0.023	26.593	0.023	0.023	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.012	-0.019	32.217	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.848	-0.932	33.953	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.023	0.017	29.417	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.024	-0.023	32.707	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.019	0.000	34.738	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.030	0.020	32.603	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.017	-0.008	30.915	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.004	-0.010	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.956	-0.992	38.632	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.086	-0.043	36.236	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.006	0.002	37.612	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.044	-0.006	34.995	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.022	-0.009	36.667	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.042	0.007	37.114	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.869	0.931	39.215	0.097	0.097	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.047	0.033	34.023	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.923	0.966	35.980	0.152	0.152	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.780	-0.873	31.224	-0.253	-0.253	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.937	0.970	27.733	0.391	0.391	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.053	-0.039	29.532	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.038	-0.031	34.664	0.009	0.009	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.033	-0.003	34.558	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.010	0.010	35.727	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.004	-0.011	34.750	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.044	0.018	36.292	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.044	0.018	37.307	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.942	0.973	28.297	0.257	0.257	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.005	-0.006	35.551	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.002	0.001	37.678	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.016	0.009	35.799	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.030	-0.018	33.253	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.053	0.030	36.417	0.007	0.007	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.084	-0.032	37.672	0.012	0.012	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.108	0.033	39.731	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.970	0.984	40.513	0.054	0.054	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.036	0.019	35.383	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.037	0.029	39.767	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.807	-0.891	42.460	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.059	-0.009	38.447	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.013	-0.016	37.877	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.018	-0.001	41.945	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.044	0.031	45.552	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.043	-0.023	42.434	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.025	0.005	42.728	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.824	0.929	43.579	0.058	0.058	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.013	-0.021	42.553	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.062	-0.020	44.182	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.065	0.015	44.631	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.059	0.038	46.274	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.039	-0.018	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.014	-0.014	43.516	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.768	-0.877	38.232	-0.192	-0.192	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.895	0.924	35.295	0.246	0.246	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.061	-0.015	37.049	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.039	0.025	41.354	0.007	0.007	0.000	0.000	0.000	0.000
173	A	175	TRP	0	-0.023	-0.017	40.246	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.014	0.015	42.320	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.005	-0.026	41.595	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.013	0.024	42.728	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.028	0.016	43.724	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.038	-0.022	37.752	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.010	0.012	40.915	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.013	0.005	42.723	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.004	0.014	41.259	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.974	-0.991	36.974	-0.190	-0.190	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.024	-0.008	40.513	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.034	-0.014	38.371	0.016	0.016	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.031	0.002	43.833	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.885	-0.954	46.582	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.041	-0.020	43.535	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.002	-0.005	45.514	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.053	0.024	47.503	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.045	-0.005	45.866	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.044	-0.040	44.203	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.004	0.005	48.524	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.839	-0.917	51.942	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.770	0.888	50.066	0.062	0.062	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.106	-0.086	47.808	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.043	0.033	51.081	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.061	-0.028	49.042	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.914	-0.966	50.809	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	201	TYR	0	-0.042	-0.054	51.107	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.931	-0.973	52.652	-0.089	-0.089	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.048	-0.013	48.999	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.040	-0.025	50.741	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.837	-0.905	45.088	-0.159	-0.159	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.070	-0.026	43.329	0.009	0.009	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.887	0.912	42.981	0.178	0.178	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.005	0.007	48.225	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.008	0.013	48.099	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.999	1.011	49.652	0.095	0.095	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.046	0.015	48.042	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.963	-0.993	48.474	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.908	-0.957	50.335	-0.109	-0.109	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.062	-0.023	44.767	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.046	-0.018	45.240	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.005	0.024	41.857	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ASN	0	-0.053	-0.026	45.166	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.827	-0.932	48.331	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.059	-0.043	50.255	0.006	0.006	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.029	0.022	46.303	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	LYS	1	1.007	1.011	49.667	0.100	0.100	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.933	0.966	51.861	0.076	0.076	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.014	-0.004	50.461	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.053	0.015	50.911	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.007	-0.011	52.893	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.091	-0.052	56.235	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.108	-0.046	54.556	0.006	0.006	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.024	0.012	53.523	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.019	0.005	56.674	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.946	-0.950	58.749	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.015	-0.021	58.999	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)