FMO DATABASE

FMODB ID: 89LJY

Calculation Name: 1XIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EY50

Base Structure: X-ray

Registration Date: 2023-09-24

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5359376.494981
FMO2-HF: Nuclear repulsion	5224891.653289
FMO2-HF: Total energy	-134484.841691
FMO2-MP2: Total energy	-134876.186468

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:1:PRO)

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

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.
-14.963	-5.864	11.65	-8.842	-11.908	-0.061

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.004

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	3	LEU	0	-0.020	-0.007	3.624	-0.833	1.128	0.013	-0.968	-1.005	0.003
4	A	4	ASN	0	0.025	0.008	5.503	0.529	0.529	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.021	-0.002	8.050	0.032	0.032	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.070	-0.034	11.050	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.883	-0.940	9.689	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.003	-0.018	11.182	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.021	0.004	11.278	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.015	0.010	6.765	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.010	-0.004	8.660	-0.207	-0.207	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.799	-0.874	10.748	-0.548	-0.548	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.807	0.895	4.598	1.583	1.647	-0.001	-0.001	-0.062	0.000
14	A	14	TYR	0	-0.001	-0.025	6.672	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	15	GLH	0	-0.030	-0.048	9.335	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.924	-0.959	12.452	-0.568	-0.568	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.056	0.046	10.008	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.067	-0.029	10.163	0.123	0.123	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.758	0.836	13.482	0.579	0.579	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.090	-0.045	15.191	0.117	0.117	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.014	0.030	13.695	0.079	0.079	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.025	-0.019	15.787	0.024	0.024	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.060	-0.066	15.561	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.025	0.021	15.883	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.037	-0.043	16.722	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.057	0.020	17.592	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.071	-0.072	18.505	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.008	-0.019	12.850	-0.098	-0.098	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.734	-0.787	13.863	-0.630	-0.630	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.054	0.020	11.062	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.069	-0.031	15.258	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.041	0.010	18.072	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.056	0.015	16.254	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.893	0.950	16.993	0.473	0.473	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.003	21.118	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.846	0.941	20.611	0.274	0.274	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.037	0.014	21.542	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.069	-0.029	22.610	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.026	-0.008	19.709	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.818	-0.891	16.084	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.017	-0.010	13.908	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.005	0.001	9.337	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.796	-0.875	8.850	-0.974	-0.974	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.002	0.000	4.012	-0.568	-0.350	-0.001	-0.053	-0.164	0.000
45	A	45	TYR	0	-0.008	-0.008	2.764	-1.903	1.170	2.682	-1.644	-4.111	-0.012
46	A	46	LEU	0	-0.006	0.007	1.926	-6.891	-7.925	8.039	-3.714	-3.292	-0.033
47	A	47	GLU	-1	-0.802	-0.902	2.933	-4.841	-2.528	0.313	-1.048	-1.578	-0.010
48	A	48	ASP	-1	-0.794	-0.895	4.875	0.091	0.109	-0.001	-0.002	-0.015	0.000
49	A	49	ASP	-1	-0.942	-0.976	7.897	0.152	0.152	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.132	-0.074	10.381	0.079	0.079	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.025	0.003	6.939	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.039	-0.022	7.625	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.025	-0.017	5.234	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.040	-0.019	6.792	0.248	0.248	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.002	0.000	7.204	0.224	0.224	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.013	0.002	6.464	-0.678	-0.678	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.009	0.000	7.482	0.490	0.490	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.020	0.007	8.739	-0.244	-0.244	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.045	-0.001	8.962	0.231	0.231	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.041	-0.023	13.040	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.003	13.882	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.001	0.006	17.980	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.855	-0.921	21.787	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.003	-0.012	23.893	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.051	-0.035	26.671	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.006	0.007	26.148	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.878	-0.938	25.156	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.802	0.906	21.339	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.846	0.923	18.524	0.121	0.121	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.009	-0.002	20.386	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.018	0.010	14.862	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.073	-0.064	16.623	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.026	0.015	13.027	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.056	-0.031	15.036	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.817	0.912	17.539	0.195	0.195	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.016	0.038	14.227	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.004	-0.016	10.741	0.067	0.067	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.037	-0.017	11.540	0.100	0.100	0.000	0.000	0.000	0.000
79	A	79	MET	0	0.008	-0.012	11.109	-0.163	-0.163	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.787	-0.843	13.175	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.017	-0.015	14.474	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.033	-0.037	16.134	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.864	-0.923	14.469	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.016	-0.023	14.423	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.891	-0.939	14.577	0.160	0.160	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.060	-0.035	8.774	0.114	0.114	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.008	9.700	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.744	-0.842	10.443	0.112	0.112	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.910	0.966	5.874	-0.579	-0.579	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	0.005	5.004	0.400	0.400	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.008	6.721	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.826	-0.899	9.142	0.450	0.450	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.801	-0.892	2.814	4.413	6.703	0.605	-1.371	-1.524	-0.009
94	A	94	ALA	0	-0.019	-0.009	5.869	-0.445	-0.445	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.020	-0.010	7.938	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.760	0.865	3.431	-4.762	-4.566	0.001	-0.041	-0.157	0.000
97	A	97	ALA	0	-0.026	-0.012	6.293	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.052	-0.031	8.121	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.960	-0.972	11.118	0.239	0.239	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.003	0.004	12.838	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.794	0.883	13.405	0.066	0.066	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.002	-0.005	16.353	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.059	0.027	18.207	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.041	-0.020	18.573	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.006	0.012	11.259	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.762	0.849	15.807	0.130	0.130	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.013	-0.011	14.370	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.746	-0.854	17.074	-0.209	-0.209	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.020	0.039	17.215	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.786	-0.866	19.167	-0.204	-0.204	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.013	0.002	20.471	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.014	-0.022	22.419	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.068	-0.061	24.912	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.034	-0.044	26.545	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.815	-0.897	27.148	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.846	-0.881	26.282	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.067	0.044	18.931	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.029	0.016	23.262	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.052	-0.030	24.812	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.010	-0.008	21.144	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.036	-0.019	18.512	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.043	-0.016	20.877	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.920	-0.962	23.412	0.050	0.050	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.746	0.861	16.672	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.022	-0.001	18.705	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.084	-0.066	13.921	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.002	0.001	20.110	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.006	-0.011	21.852	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.750	0.848	24.045	0.081	0.081	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.016	-0.032	25.420	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.791	0.867	28.349	0.057	0.057	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.029	-0.011	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.036	-0.013	29.135	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.017	-0.011	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.889	-0.942	33.211	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.026	0.015	33.579	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.015	-0.010	35.340	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.015	-0.019	32.482	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.853	0.908	31.230	0.051	0.051	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.102	0.103	30.885	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.019	-0.010	26.018	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.028	-0.019	22.844	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.051	-0.017	23.157	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.030	0.037	26.193	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.876	0.926	27.033	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.003	0.024	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.008	-0.030	27.946	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.031	0.009	30.819	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.009	0.003	28.395	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.016	0.020	31.631	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.775	-0.878	30.553	-0.143	-0.143	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.001	0.003	32.273	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.004	-0.010	29.808	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.814	0.904	33.103	0.100	0.100	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.067	-0.035	36.348	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.036	0.019	35.853	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.873	-0.935	37.231	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.072	-0.022	38.839	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.835	0.914	39.448	0.074	0.074	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.032	-0.044	41.267	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.077	0.027	40.024	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.055	-0.032	41.290	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.834	-0.891	42.559	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.007	0.022	38.165	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.024	-0.006	38.983	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.049	0.013	44.628	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.054	-0.005	48.061	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.946	0.987	50.316	0.049	0.049	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.031	0.023	44.166	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.877	0.947	46.775	0.066	0.066	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.045	-0.036	48.615	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.829	0.925	47.188	0.064	0.064	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.064	0.032	43.474	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.961	0.977	47.131	0.062	0.062	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.818	0.951	50.196	0.058	0.058	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.030	0.021	47.252	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.048	0.023	44.373	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.790	0.903	50.561	0.055	0.055	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.837	-0.922	53.653	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.032	0.019	53.665	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.087	-0.042	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.934	-0.963	47.981	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.036	-0.040	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.782	0.894	41.024	0.093	0.093	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.038	-0.028	36.772	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.084	0.052	35.508	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.013	-0.006	29.354	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.016	-0.025	33.145	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.055	0.022	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.044	0.019	36.508	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.782	-0.863	37.107	-0.117	-0.117	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.011	0.003	32.984	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.900	-0.954	36.644	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.870	-0.938	39.932	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.012	-0.016	34.811	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.001	-0.004	35.867	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.985	0.998	39.148	0.074	0.074	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.008	41.570	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.026	0.007	34.450	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.008	-0.003	39.792	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.010	41.538	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.049	-0.010	40.446	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.008	0.008	39.666	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.873	-0.945	41.612	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.759	0.860	44.985	0.072	0.072	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.101	-0.063	43.058	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.011	0.009	44.614	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.052	-0.012	38.541	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.004	-0.009	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.001	-0.009	36.386	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.928	0.966	29.207	0.147	0.147	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.046	0.025	32.282	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.067	0.029	33.203	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.822	-0.936	30.932	-0.125	-0.125	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.099	-0.052	26.548	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.020	0.002	28.104	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.031	0.016	29.629	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.848	0.923	25.196	0.186	0.186	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.029	-0.002	25.059	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.017	-0.045	25.848	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.074	-0.028	26.202	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.067	-0.023	21.525	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	-0.010	20.161	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.731	-0.840	24.369	-0.236	-0.236	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.005	-0.013	26.676	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.834	-0.896	28.189	-0.161	-0.161	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.072	-0.024	22.599	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.058	-0.006	25.795	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.814	0.905	28.220	0.165	0.165	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.024	-0.003	31.987	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.008	-0.009	33.576	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.016	-0.013	37.957	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.023	0.016	41.414	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.863	-0.943	44.587	-0.077	-0.077	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.763	0.842	48.145	0.055	0.055	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.828	-0.887	51.797	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.048	0.039	51.488	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.860	0.945	51.481	0.058	0.058	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.034	0.021	44.056	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.080	-0.039	46.860	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.039	-0.039	42.834	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.028	0.030	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.002	-0.009	36.428	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.028	0.006	30.465	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.018	-0.001	30.409	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.010	-0.009	24.693	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.852	0.919	24.928	0.244	0.244	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.029	-0.059	16.905	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.080	0.056	20.370	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.830	0.897	21.013	0.226	0.226	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.791	0.870	23.145	0.262	0.262	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.012	0.027	25.822	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.011	-0.019	23.521	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.004	-0.014	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.042	-0.002	24.919	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.035	0.011	26.832	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.002	-0.008	33.130	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.055	0.030	36.970	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.055	-0.032	40.342	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.027	0.029	44.110	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.807	-0.899	47.451	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.038	-0.016	50.252	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.031	-0.026	51.604	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.070	0.033	47.894	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	0.009	-0.002	49.129	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.034	-0.004	48.064	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.086	0.043	45.907	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.029	0.015	42.159	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.006	-0.013	41.737	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.015	0.021	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.022	0.005	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.016	0.026	36.383	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.068	-0.042	38.615	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.812	-0.898	39.385	-0.096	-0.096	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.066	-0.003	34.431	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.020	-0.012	34.497	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.029	-0.024	35.973	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.020	0.003	29.339	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.015	0.010	31.624	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.012	0.012	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.847	-0.910	34.516	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.086	-0.057	29.372	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.116	-0.056	29.644	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.012	-0.009	27.040	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.808	-0.887	26.690	-0.171	-0.171	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.024	25.779	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.006	-0.028	29.505	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.794	-0.891	27.154	-0.171	-0.171	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.014	-0.008	30.394	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.049	0.032	29.577	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.002	-0.009	30.331	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.131	-0.058	31.750	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.893	-0.936	34.105	-0.075	-0.075	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.044	-0.036	36.495	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.822	-0.903	38.274	-0.073	-0.073	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.003	-0.028	39.755	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.051	-0.040	43.207	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.902	-0.927	44.803	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.723	-0.836	38.699	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.003	-0.021	42.299	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.013	0.005	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.035	-0.042	38.179	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.021	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.064	-0.033	39.173	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.871	0.920	33.660	0.115	0.115	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.108	0.064	38.931	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.136	-0.066	40.939	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.010	-0.009	38.696	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.041	0.038	35.233	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.749	0.853	38.338	0.073	0.073	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.836	-0.893	36.037	-0.085	-0.085	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.036	0.018	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.028	-0.014	33.923	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.791	0.881	28.365	0.140	0.140	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.736	-0.817	29.484	-0.079	-0.079	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.008	-0.002	24.335	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.011	0.012	21.131	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.007	-0.001	24.037	0.016	0.016	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.783	-0.880	21.487	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.002	0.009	17.764	0.026	0.026	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.706	-0.805	18.208	-0.122	-0.122	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.875	0.936	13.122	-0.191	-0.191	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.035	-0.029	17.077	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.051	-0.020	15.041	0.031	0.031	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.820	-0.893	18.930	0.066	0.066	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.020	-0.021	22.312	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.969	-0.954	25.115	0.035	0.035	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.061	0.015	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.067	-0.069	22.797	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.000	0.009	25.613	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.984	-0.990	29.193	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.056	-0.036	25.756	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.061	-0.020	24.567	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.861	0.926	28.027	0.027	0.027	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.892	-0.919	30.701	-0.041	-0.041	0.000	0.000	0.000	0.000

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