FMO DATABASE

FMODB ID: QV14Y

Calculation Name: 1PCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PCI

Chain ID: A

ChEMBL ID:

UniProt ID: P10056

Base Structure: X-ray

Registration Date: 2023-09-21

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4574798.7666
FMO2-HF: Nuclear repulsion	4453648.793035
FMO2-HF: Total energy	-121149.973566
FMO2-MP2: Total energy	-121506.297507

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-4.512	-0.378	0.431	-1.719	-2.848	-0.006

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.008

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	14	SER	0	-0.034	-0.035	2.692	-4.273	-1.149	0.413	-1.492	-2.046	-0.006
4	A	15	THR	0	0.032	0.025	3.178	-0.140	0.716	0.019	-0.220	-0.656	0.000
5	A	16	GLU	-1	-0.854	-0.920	5.327	-0.262	-0.108	-0.001	-0.007	-0.146	0.000
6	A	17	ARG	1	0.926	0.976	7.436	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.012	-0.011	7.040	0.091	0.091	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.044	0.040	8.105	0.095	0.095	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.020	-0.005	11.162	0.080	0.080	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.009	-0.010	12.282	0.040	0.040	0.000	0.000	0.000	0.000
11	A	22	PHE	0	0.013	-0.004	13.665	0.018	0.018	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.005	-0.028	14.403	0.035	0.035	0.000	0.000	0.000	0.000
13	A	24	SER	0	0.015	0.010	17.300	0.018	0.018	0.000	0.000	0.000	0.000
14	A	25	TRP	0	-0.091	-0.032	18.604	0.009	0.009	0.000	0.000	0.000	0.000
15	A	26	MET	0	0.038	0.009	18.916	0.001	0.001	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.028	0.025	21.453	0.008	0.008	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.059	-0.033	22.210	0.010	0.010	0.000	0.000	0.000	0.000
18	A	29	HIS	1	0.789	0.907	23.083	0.053	0.053	0.000	0.000	0.000	0.000
19	A	30	ASN	0	-0.042	-0.022	26.200	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.947	0.991	23.425	0.073	0.073	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.044	-0.018	24.194	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	33	TYR	0	-0.013	-0.029	19.728	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.890	-0.942	24.331	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	35	ASN	0	0.004	0.006	22.997	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	36	VAL	0	0.009	-0.006	17.667	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.882	-0.960	18.461	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.839	-0.907	19.000	-0.123	-0.123	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.919	0.975	15.510	0.195	0.195	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.007	-0.008	12.938	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	41	TYR	0	0.030	0.025	14.944	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.792	0.880	16.871	0.114	0.114	0.000	0.000	0.000	0.000
32	A	43	PHE	0	-0.059	-0.029	9.232	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.896	-0.970	10.950	-0.362	-0.362	0.000	0.000	0.000	0.000
34	A	45	ILE	0	-0.036	0.014	13.794	0.015	0.015	0.000	0.000	0.000	0.000
35	A	46	PHE	0	-0.029	-0.010	13.747	0.020	0.020	0.000	0.000	0.000	0.000
36	A	47	LYS	1	0.938	0.972	7.169	0.403	0.403	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.856	-0.925	12.788	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.039	-0.045	14.725	0.033	0.033	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.048	-0.027	11.986	0.019	0.019	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.003	-0.003	10.926	0.045	0.045	0.000	0.000	0.000	0.000
41	A	52	TYR	0	0.000	0.008	14.509	0.023	0.023	0.000	0.000	0.000	0.000
42	A	53	ILE	0	-0.045	-0.048	17.226	0.015	0.015	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.917	-0.958	14.053	0.048	0.048	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.988	-0.990	15.931	0.013	0.013	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.057	-0.033	17.953	0.006	0.006	0.000	0.000	0.000	0.000
46	A	57	ASN	0	0.010	0.010	19.232	0.000	0.000	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.946	0.971	13.301	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.893	0.954	20.238	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.010	0.019	23.497	0.003	0.003	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.026	0.024	25.456	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.055	-0.039	27.985	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.112	-0.092	26.830	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	TRP	0	0.059	0.036	23.293	0.004	0.004	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.004	0.005	21.782	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	66	GLY	0	-0.001	-0.021	20.481	0.009	0.009	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.039	0.027	15.975	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.137	-0.063	20.525	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.871	-0.969	23.599	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	70	PHE	0	-0.036	-0.018	25.127	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.019	0.008	19.595	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.832	-0.930	19.860	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.001	0.017	20.849	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.054	0.048	21.966	0.005	0.005	0.000	0.000	0.000	0.000
64	A	75	ASN	0	0.067	0.001	22.841	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.884	-0.932	25.492	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.836	-0.915	24.352	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.031	-0.018	26.922	0.004	0.004	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.035	-0.067	28.603	0.008	0.008	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.937	-0.940	30.978	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.915	0.954	29.687	0.064	0.064	0.000	0.000	0.000	0.000
71	A	82	TYR	0	-0.066	-0.049	29.620	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	VAL	0	0.005	0.047	33.191	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.073	-0.034	35.315	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.038	0.015	38.771	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.021	-0.001	40.871	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	ILE	0	-0.039	-0.006	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.949	-0.985	47.150	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	89	ALA	0	-0.004	0.010	49.754	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	THR	0	0.012	-0.009	53.126	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.050	-0.031	55.508	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.866	-0.940	53.669	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.034	-0.018	57.874	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.046	-0.006	60.347	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.039	-0.042	56.193	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.917	-0.952	60.947	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.908	-0.954	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.958	-0.974	58.919	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	PHE	0	0.027	-0.007	56.044	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.022	0.016	59.053	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.091	-0.069	58.568	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.922	-0.952	56.139	0.004	0.004	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.952	-0.988	55.156	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.051	-0.014	54.657	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.012	0.001	51.316	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.056	-0.037	53.690	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1	LEU	0	0.068	0.070	51.717	0.000	0.000	0.000	0.000	0.000	0.000
97	A	2	PRO	0	-0.066	-0.057	51.441	0.001	0.001	0.000	0.000	0.000	0.000
98	A	3	GLU	-1	-0.884	-0.922	47.436	0.015	0.015	0.000	0.000	0.000	0.000
99	A	4	ASN	0	-0.043	-0.036	43.647	0.000	0.000	0.000	0.000	0.000	0.000
100	A	5	VAL	0	-0.012	0.008	46.369	0.000	0.000	0.000	0.000	0.000	0.000
101	A	6	ASP	-1	-0.803	-0.931	42.894	0.007	0.007	0.000	0.000	0.000	0.000
102	A	7	TRP	0	-0.038	-0.016	46.076	0.000	0.000	0.000	0.000	0.000	0.000
103	A	8	ARG	1	0.874	0.935	38.856	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	9	LYS	1	0.923	0.976	44.565	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	10	LYS	1	0.980	0.990	47.769	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	11	GLY	0	-0.008	0.006	49.224	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	12	ALA	0	-0.022	-0.024	49.229	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	13	VAL	0	-0.002	0.004	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	14	THR	0	-0.012	-0.004	45.773	0.001	0.001	0.000	0.000	0.000	0.000
110	A	15	PRO	0	0.000	0.009	41.677	0.001	0.001	0.000	0.000	0.000	0.000
111	A	16	VAL	0	-0.021	-0.008	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	17	ARG	1	0.760	0.864	39.673	0.011	0.011	0.000	0.000	0.000	0.000
113	A	18	HIS	0	0.080	0.020	32.920	0.003	0.003	0.000	0.000	0.000	0.000
114	A	19	GLN	0	0.029	0.010	37.459	0.001	0.001	0.000	0.000	0.000	0.000
115	A	20	GLY	0	-0.004	0.014	35.934	0.000	0.000	0.000	0.000	0.000	0.000
116	A	21	SER	0	0.022	0.019	34.727	0.000	0.000	0.000	0.000	0.000	0.000
117	A	22	CYS	0	-0.116	-0.080	36.303	0.001	0.001	0.000	0.000	0.000	0.000
118	A	23	GLY	0	0.072	0.057	39.495	0.001	0.001	0.000	0.000	0.000	0.000
119	A	24	SER	0	-0.014	-0.031	40.534	0.001	0.001	0.000	0.000	0.000	0.000
120	A	25	CYS	0	-0.013	0.031	40.083	0.002	0.002	0.000	0.000	0.000	0.000
121	A	26	TRP	0	0.054	0.024	42.134	0.002	0.002	0.000	0.000	0.000	0.000
122	A	27	ALA	0	0.019	0.012	45.663	0.001	0.001	0.000	0.000	0.000	0.000
123	A	28	PHE	0	-0.019	-0.039	42.354	0.001	0.001	0.000	0.000	0.000	0.000
124	A	29	SER	0	-0.041	0.007	44.461	0.002	0.002	0.000	0.000	0.000	0.000
125	A	30	ALA	0	0.062	0.027	45.650	0.001	0.001	0.000	0.000	0.000	0.000
126	A	31	VAL	0	0.015	0.024	47.821	0.001	0.001	0.000	0.000	0.000	0.000
127	A	32	ALA	0	0.008	0.023	45.737	0.001	0.001	0.000	0.000	0.000	0.000
128	A	33	THR	0	-0.040	-0.043	47.831	0.001	0.001	0.000	0.000	0.000	0.000
129	A	34	VAL	0	0.006	0.001	50.090	0.001	0.001	0.000	0.000	0.000	0.000
130	A	35	GLU	-1	-0.790	-0.911	48.179	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	36	GLY	0	0.000	0.001	51.066	0.001	0.001	0.000	0.000	0.000	0.000
132	A	37	ILE	0	-0.014	0.005	51.881	0.001	0.001	0.000	0.000	0.000	0.000
133	A	38	ASN	0	-0.021	-0.013	54.963	0.000	0.000	0.000	0.000	0.000	0.000
134	A	39	LYS	1	0.887	0.946	53.005	0.000	0.000	0.000	0.000	0.000	0.000
135	A	40	ILE	0	-0.063	-0.020	53.296	0.001	0.001	0.000	0.000	0.000	0.000
136	A	41	ARG	1	0.864	0.953	56.833	0.001	0.001	0.000	0.000	0.000	0.000
137	A	42	THR	0	-0.050	-0.031	58.254	0.000	0.000	0.000	0.000	0.000	0.000
138	A	43	GLY	0	0.070	0.050	57.982	0.000	0.000	0.000	0.000	0.000	0.000
139	A	44	LYS	1	0.903	0.950	56.265	0.004	0.004	0.000	0.000	0.000	0.000
140	A	45	LEU	0	0.021	0.014	48.976	0.000	0.000	0.000	0.000	0.000	0.000
141	A	46	VAL	0	-0.071	-0.051	52.812	0.000	0.000	0.000	0.000	0.000	0.000
142	A	47	GLU	-1	-0.842	-0.928	47.740	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	48	LEU	0	-0.015	0.020	50.838	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	49	SER	0	-0.071	-0.062	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	50	GLU	-1	-0.771	-0.880	45.805	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	51	GLN	0	-0.009	-0.013	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	52	GLU	-1	-0.809	-0.932	49.352	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	53	LEU	0	-0.014	-0.013	50.384	0.000	0.000	0.000	0.000	0.000	0.000
149	A	54	VAL	0	-0.040	0.013	46.779	0.000	0.000	0.000	0.000	0.000	0.000
150	A	55	ASP	-1	-0.739	-0.859	49.700	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	56	CYS	0	-0.089	-0.033	52.380	0.000	0.000	0.000	0.000	0.000	0.000
152	A	57	GLU	-1	-0.769	-0.885	53.039	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	58	ARG	1	0.862	0.931	53.354	0.019	0.019	0.000	0.000	0.000	0.000
154	A	59	ARG	1	0.918	0.992	54.618	0.012	0.012	0.000	0.000	0.000	0.000
155	A	60	SER	0	-0.032	-0.008	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	61	HIS	0	-0.062	-0.034	47.817	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	62	GLY	0	0.113	0.046	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	64	LYS	1	0.917	0.973	42.044	0.025	0.025	0.000	0.000	0.000	0.000
159	A	65	GLY	0	0.085	0.066	43.676	0.000	0.000	0.000	0.000	0.000	0.000
160	A	66	GLY	0	-0.034	-0.055	44.550	0.000	0.000	0.000	0.000	0.000	0.000
161	A	67	TYR	0	0.076	0.018	47.323	0.000	0.000	0.000	0.000	0.000	0.000
162	A	68	PRO	0	0.043	0.018	47.595	0.000	0.000	0.000	0.000	0.000	0.000
163	A	69	PRO	0	0.024	0.027	50.168	0.000	0.000	0.000	0.000	0.000	0.000
164	A	70	TYR	0	0.010	0.011	53.244	0.000	0.000	0.000	0.000	0.000	0.000
165	A	71	ALA	0	0.023	0.010	51.274	0.000	0.000	0.000	0.000	0.000	0.000
166	A	72	LEU	0	-0.028	-0.014	52.599	0.000	0.000	0.000	0.000	0.000	0.000
167	A	73	GLU	-1	-0.855	-0.937	55.355	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	74	TYR	0	-0.077	-0.044	56.193	0.000	0.000	0.000	0.000	0.000	0.000
169	A	75	VAL	0	-0.051	-0.035	55.529	0.000	0.000	0.000	0.000	0.000	0.000
170	A	76	ALA	0	-0.045	-0.008	58.679	0.000	0.000	0.000	0.000	0.000	0.000
171	A	77	LYS	1	0.934	0.992	61.584	0.009	0.009	0.000	0.000	0.000	0.000
172	A	78	ASN	0	-0.040	-0.031	60.310	0.000	0.000	0.000	0.000	0.000	0.000
173	A	79	GLY	0	-0.056	-0.032	60.546	0.000	0.000	0.000	0.000	0.000	0.000
174	A	80	ILE	0	0.027	0.010	53.755	0.000	0.000	0.000	0.000	0.000	0.000
175	A	81	HIS	1	0.882	0.952	56.228	0.012	0.012	0.000	0.000	0.000	0.000
176	A	82	LEU	0	0.018	0.003	54.174	0.000	0.000	0.000	0.000	0.000	0.000
177	A	83	ARG	1	0.942	0.972	42.966	0.014	0.014	0.000	0.000	0.000	0.000
178	A	84	SER	0	-0.004	-0.018	50.528	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	85	LYS	1	0.907	0.960	51.778	0.011	0.011	0.000	0.000	0.000	0.000
180	A	86	TYR	0	-0.034	-0.007	52.451	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	87	PRO	0	0.042	0.036	48.128	0.000	0.000	0.000	0.000	0.000	0.000
182	A	88	TYR	0	0.004	-0.013	40.697	0.000	0.000	0.000	0.000	0.000	0.000
183	A	89	LYS	1	0.903	0.926	44.532	0.024	0.024	0.000	0.000	0.000	0.000
184	A	90	ALA	0	0.005	0.011	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	91	LYS	1	0.990	0.985	41.937	0.029	0.029	0.000	0.000	0.000	0.000
186	A	92	GLN	0	0.010	0.016	44.640	0.002	0.002	0.000	0.000	0.000	0.000
187	A	93	GLY	0	-0.007	0.006	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	94	THR	0	0.002	-0.021	51.175	0.000	0.000	0.000	0.000	0.000	0.000
189	A	96	ARG	1	0.912	0.970	53.724	0.018	0.018	0.000	0.000	0.000	0.000
190	A	97	ALA	0	0.035	0.002	57.414	0.000	0.000	0.000	0.000	0.000	0.000
191	A	98	LYS	1	0.924	0.963	58.556	0.012	0.012	0.000	0.000	0.000	0.000
192	A	99	GLN	0	0.049	0.033	59.944	0.001	0.001	0.000	0.000	0.000	0.000
193	A	100	VAL	0	-0.034	-0.004	56.051	0.000	0.000	0.000	0.000	0.000	0.000
194	A	101	GLY	0	0.047	0.016	59.517	0.001	0.001	0.000	0.000	0.000	0.000
195	A	102	GLY	0	-0.038	-0.025	59.134	0.000	0.000	0.000	0.000	0.000	0.000
196	A	103	PRO	0	-0.009	-0.007	59.727	0.000	0.000	0.000	0.000	0.000	0.000
197	A	104	ILE	0	-0.010	0.014	59.450	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	105	VAL	0	-0.009	0.002	56.706	0.001	0.001	0.000	0.000	0.000	0.000
199	A	106	LYS	1	0.988	0.972	59.529	0.005	0.005	0.000	0.000	0.000	0.000
200	A	107	THR	0	0.000	-0.017	58.558	0.001	0.001	0.000	0.000	0.000	0.000
201	A	108	SER	0	0.000	-0.002	61.414	0.000	0.000	0.000	0.000	0.000	0.000
202	A	109	GLY	0	0.131	0.083	61.790	0.000	0.000	0.000	0.000	0.000	0.000
203	A	110	VAL	0	-0.053	-0.038	56.711	0.000	0.000	0.000	0.000	0.000	0.000
204	A	111	GLY	0	0.066	0.039	57.051	0.000	0.000	0.000	0.000	0.000	0.000
205	A	112	ARG	1	0.926	0.967	54.098	0.005	0.005	0.000	0.000	0.000	0.000
206	A	113	VAL	0	0.001	-0.007	51.606	0.001	0.001	0.000	0.000	0.000	0.000
207	A	114	GLN	0	0.034	0.025	53.822	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	115	PRO	0	-0.041	-0.022	50.646	0.000	0.000	0.000	0.000	0.000	0.000
209	A	116	ASN	0	-0.065	-0.044	47.880	0.000	0.000	0.000	0.000	0.000	0.000
210	A	117	ASN	0	0.121	0.050	49.476	0.001	0.001	0.000	0.000	0.000	0.000
211	A	118	GLU	-1	-0.856	-0.830	46.922	0.008	0.008	0.000	0.000	0.000	0.000
212	A	119	GLY	0	0.073	0.036	48.686	0.000	0.000	0.000	0.000	0.000	0.000
213	A	120	ASN	0	0.006	0.015	51.847	0.000	0.000	0.000	0.000	0.000	0.000
214	A	121	LEU	0	0.036	0.026	46.206	0.000	0.000	0.000	0.000	0.000	0.000
215	A	122	LEU	0	-0.028	-0.021	46.379	0.000	0.000	0.000	0.000	0.000	0.000
216	A	123	ASN	0	0.048	0.004	49.743	0.001	0.001	0.000	0.000	0.000	0.000
217	A	124	ALA	0	0.024	0.022	51.787	0.000	0.000	0.000	0.000	0.000	0.000
218	A	125	ILE	0	-0.083	-0.045	46.270	0.000	0.000	0.000	0.000	0.000	0.000
219	A	126	ALA	0	-0.013	-0.013	50.232	0.000	0.000	0.000	0.000	0.000	0.000
220	A	127	LYS	1	0.926	0.966	52.281	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	128	GLN	0	-0.038	-0.033	52.597	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	129	PRO	0	-0.037	-0.006	48.269	0.000	0.000	0.000	0.000	0.000	0.000
223	A	130	VAL	0	0.027	0.028	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	131	SER	0	-0.060	-0.018	46.799	0.000	0.000	0.000	0.000	0.000	0.000
225	A	132	VAL	0	-0.004	-0.015	43.349	0.001	0.001	0.000	0.000	0.000	0.000
226	A	133	VAL	0	0.011	0.007	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	134	VAL	0	0.001	-0.007	37.241	0.002	0.002	0.000	0.000	0.000	0.000
228	A	135	GLU	-1	-0.837	-0.922	34.699	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	136	SER	0	-0.088	-0.047	34.298	0.000	0.000	0.000	0.000	0.000	0.000
230	A	137	LYN	0	0.064	0.041	32.395	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	138	GLY	0	-0.021	-0.004	30.306	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	139	ARG	1	1.000	1.002	18.885	0.068	0.068	0.000	0.000	0.000	0.000
233	A	140	PRO	0	-0.048	-0.028	25.659	0.000	0.000	0.000	0.000	0.000	0.000
234	A	141	PHE	0	0.040	0.007	26.695	0.001	0.001	0.000	0.000	0.000	0.000
235	A	142	GLN	0	0.001	0.024	23.662	0.003	0.003	0.000	0.000	0.000	0.000
236	A	143	LEU	0	0.002	-0.007	21.132	0.000	0.000	0.000	0.000	0.000	0.000
237	A	144	TYR	0	0.018	0.023	24.431	0.006	0.006	0.000	0.000	0.000	0.000
238	A	145	LYS	1	0.903	0.953	24.267	0.004	0.004	0.000	0.000	0.000	0.000
239	A	146	GLY	0	0.011	-0.010	26.601	0.000	0.000	0.000	0.000	0.000	0.000
240	A	147	GLY	0	0.016	0.007	28.559	0.001	0.001	0.000	0.000	0.000	0.000
241	A	148	ILE	0	-0.054	-0.022	30.889	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	149	PHE	0	-0.002	0.007	29.372	0.001	0.001	0.000	0.000	0.000	0.000
243	A	150	GLU	-1	-0.867	-0.962	31.585	0.019	0.019	0.000	0.000	0.000	0.000
244	A	151	GLY	0	0.029	0.054	32.130	0.001	0.001	0.000	0.000	0.000	0.000
245	A	152	PRO	0	0.020	0.021	28.083	0.003	0.003	0.000	0.000	0.000	0.000
246	A	153	CYS	0	-0.053	-0.041	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	154	GLY	0	0.014	0.028	33.646	0.002	0.002	0.000	0.000	0.000	0.000
248	A	155	THR	0	-0.041	-0.048	36.819	0.000	0.000	0.000	0.000	0.000	0.000
249	A	156	LYS	1	0.868	0.944	35.410	0.023	0.023	0.000	0.000	0.000	0.000
250	A	157	VAL	0	-0.012	-0.013	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	158	ASP	-1	-0.776	-0.896	36.966	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	159	GLY	0	0.062	0.038	39.523	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	160	ALA	0	-0.035	-0.031	40.487	0.002	0.002	0.000	0.000	0.000	0.000
254	A	161	VAL	0	0.004	0.003	38.856	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	162	THR	0	0.028	-0.008	42.018	0.001	0.001	0.000	0.000	0.000	0.000
256	A	163	ALA	0	-0.001	0.027	42.829	0.001	0.001	0.000	0.000	0.000	0.000
257	A	164	VAL	0	-0.011	-0.026	42.640	0.000	0.000	0.000	0.000	0.000	0.000
258	A	165	GLY	0	0.024	-0.007	44.456	0.001	0.001	0.000	0.000	0.000	0.000
259	A	166	TYR	0	0.002	0.023	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	167	GLY	0	0.020	0.018	43.022	0.000	0.000	0.000	0.000	0.000	0.000
261	A	168	LYS	1	0.961	0.976	41.414	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	169	SER	0	-0.019	-0.012	37.117	0.000	0.000	0.000	0.000	0.000	0.000
263	A	170	GLY	0	0.022	0.014	38.338	0.001	0.001	0.000	0.000	0.000	0.000
264	A	171	GLY	0	0.048	0.037	39.143	0.002	0.002	0.000	0.000	0.000	0.000
265	A	172	LYS	1	0.897	0.950	34.000	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	173	GLY	0	0.000	0.001	39.152	0.000	0.000	0.000	0.000	0.000	0.000
267	A	174	TYR	0	-0.012	-0.040	38.513	0.000	0.000	0.000	0.000	0.000	0.000
268	A	175	ILE	0	0.085	0.035	40.135	0.000	0.000	0.000	0.000	0.000	0.000
269	A	176	LEU	0	-0.080	-0.050	38.910	0.000	0.000	0.000	0.000	0.000	0.000
270	A	177	ILE	0	0.016	0.008	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	178	LYS	1	0.879	0.949	38.260	0.008	0.008	0.000	0.000	0.000	0.000
272	A	179	ASN	0	0.033	0.025	34.400	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	180	SER	0	-0.024	-0.024	37.970	0.002	0.002	0.000	0.000	0.000	0.000
274	A	181	TRP	0	0.040	0.013	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	182	GLY	0	0.027	0.028	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	183	THR	0	-0.034	-0.048	33.372	0.001	0.001	0.000	0.000	0.000	0.000
277	A	184	ALA	0	0.003	0.017	28.085	0.004	0.004	0.000	0.000	0.000	0.000
278	A	185	TRP	0	0.010	0.012	27.863	0.000	0.000	0.000	0.000	0.000	0.000
279	A	186	GLY	0	0.007	0.004	28.749	0.003	0.003	0.000	0.000	0.000	0.000
280	A	187	GLU	-1	-0.784	-0.883	29.766	0.014	0.014	0.000	0.000	0.000	0.000
281	A	188	LYS	1	0.902	0.940	31.408	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	189	GLY	0	0.052	0.027	32.770	0.000	0.000	0.000	0.000	0.000	0.000
283	A	190	TYR	0	-0.092	-0.040	34.591	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	191	ILE	0	0.073	0.036	32.629	0.000	0.000	0.000	0.000	0.000	0.000
285	A	192	ARG	1	0.790	0.906	32.983	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	193	ILE	0	0.047	0.023	34.918	0.001	0.001	0.000	0.000	0.000	0.000
287	A	194	LYS	1	0.945	0.972	36.183	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	195	ARG	1	0.861	0.953	37.953	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	196	ALA	0	-0.083	-0.019	41.609	0.001	0.001	0.000	0.000	0.000	0.000
290	A	197	PRO	0	0.179	0.028	42.998	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	198	GLY	0	-0.066	-0.020	46.254	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	199	ASN	0	0.087	0.064	49.158	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	200	SER	0	-0.010	-0.009	44.804	0.000	0.000	0.000	0.000	0.000	0.000
294	A	201	PRO	0	0.024	-0.002	43.895	0.000	0.000	0.000	0.000	0.000	0.000
295	A	202	GLY	0	0.033	0.035	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	203	VAL	0	-0.012	-0.022	36.407	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	205	GLY	0	0.050	0.004	38.180	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	206	LEU	0	-0.034	-0.002	39.981	0.000	0.000	0.000	0.000	0.000	0.000
299	A	207	TYR	0	-0.054	-0.108	42.476	0.000	0.000	0.000	0.000	0.000	0.000
300	A	208	LYS	1	0.896	0.965	44.075	0.009	0.009	0.000	0.000	0.000	0.000
301	A	209	SER	0	0.036	0.023	46.926	0.000	0.000	0.000	0.000	0.000	0.000
302	A	210	SER	0	0.025	0.008	47.691	0.000	0.000	0.000	0.000	0.000	0.000
303	A	211	TYR	0	0.037	0.025	49.709	0.000	0.000	0.000	0.000	0.000	0.000
304	A	212	TYR	0	-0.052	-0.012	51.307	0.000	0.000	0.000	0.000	0.000	0.000
305	A	213	PRO	0	0.041	0.036	53.111	0.000	0.000	0.000	0.000	0.000	0.000
306	A	214	THR	0	0.058	0.025	56.133	0.001	0.001	0.000	0.000	0.000	0.000
307	A	215	LYS	1	0.854	0.944	59.444	0.004	0.004	0.000	0.000	0.000	0.000
308	A	216	ASN	0	0.048	0.013	61.253	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)