FMO DATABASE

FMODB ID: KG3Z3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4576391.865107
FMO2-HF: Nuclear repulsion	4455238.636304
FMO2-HF: Total energy	-121153.228804
FMO2-MP2: Total energy	-121509.271561

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.
-4.197	0.278	0.779	-1.974	-3.278	-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 : 0.056 / q_NPA : 0.011

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	-0.023	-0.030	2.648	-3.997	-0.867	0.381	-1.495	-2.016	-0.006
4	A	15	THR	0	0.016	0.023	2.373	-0.282	0.917	0.399	-0.471	-1.125	0.000
5	A	16	GLU	-1	-0.879	-0.931	5.292	-0.217	-0.071	-0.001	-0.008	-0.137	0.000
6	A	17	ARG	1	0.939	0.977	7.490	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.018	-0.006	7.358	0.098	0.098	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.055	0.044	8.324	0.093	0.093	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.006	0.008	11.189	0.079	0.079	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.016	-0.010	12.398	0.040	0.040	0.000	0.000	0.000	0.000
11	A	22	PHE	0	0.021	0.000	13.696	0.022	0.022	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.007	-0.021	14.434	0.038	0.038	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.030	0.002	17.331	0.021	0.021	0.000	0.000	0.000	0.000
14	A	25	TRP	0	-0.078	-0.032	18.577	0.008	0.008	0.000	0.000	0.000	0.000
15	A	26	MET	0	0.042	0.018	18.918	0.000	0.000	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.025	0.026	21.403	0.008	0.008	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.065	-0.035	21.874	0.011	0.011	0.000	0.000	0.000	0.000
18	A	29	HIS	1	0.761	0.875	23.242	0.060	0.060	0.000	0.000	0.000	0.000
19	A	30	ASN	0	-0.049	-0.026	26.233	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.830	0.943	23.281	0.078	0.078	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.037	-0.016	24.192	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	33	TYR	0	-0.013	-0.050	19.702	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.890	-0.937	24.323	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.052	-0.040	22.650	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.009	-0.016	17.779	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.829	-0.913	18.479	-0.209	-0.209	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.802	-0.879	18.922	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.872	0.941	16.020	0.181	0.181	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.007	-0.002	12.821	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	41	TYR	0	0.042	0.023	14.780	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.762	0.845	16.905	0.120	0.120	0.000	0.000	0.000	0.000
32	A	43	PHE	0	-0.051	-0.025	8.794	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.820	-0.908	10.686	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	45	ILE	0	-0.017	0.017	14.004	0.011	0.011	0.000	0.000	0.000	0.000
35	A	46	PHE	0	0.006	0.001	13.861	0.019	0.019	0.000	0.000	0.000	0.000
36	A	47	LYS	1	0.822	0.896	8.517	0.446	0.446	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.819	-0.877	13.052	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.005	-0.017	14.896	0.033	0.033	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.029	-0.020	11.660	0.022	0.022	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.038	-0.027	11.024	0.038	0.038	0.000	0.000	0.000	0.000
41	A	52	TYR	0	0.006	0.009	14.547	0.026	0.026	0.000	0.000	0.000	0.000
42	A	53	ILE	0	-0.037	-0.045	17.428	0.017	0.017	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.856	-0.925	13.692	0.058	0.058	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.875	-0.935	15.682	0.024	0.024	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.017	-0.009	17.991	0.009	0.009	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.020	-0.001	19.219	0.002	0.002	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.836	0.923	13.772	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.828	0.906	20.263	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.028	0.010	23.528	0.005	0.005	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.024	0.017	25.477	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.047	-0.052	28.001	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.089	-0.067	26.338	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	TRP	0	0.060	0.037	23.324	0.004	0.004	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.005	0.001	21.879	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.001	-0.015	20.487	0.009	0.009	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.028	0.024	15.928	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.095	-0.056	20.528	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.819	-0.921	23.606	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	70	PHE	0	-0.020	-0.015	25.150	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.003	0.015	19.595	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.773	-0.893	20.014	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.013	0.017	20.992	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.044	0.022	22.101	0.003	0.003	0.000	0.000	0.000	0.000
64	A	75	ASN	0	0.013	-0.018	23.130	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.850	-0.925	25.706	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.780	-0.867	24.419	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.019	-0.012	27.412	0.004	0.004	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.060	-0.068	28.914	0.008	0.008	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.940	-0.945	31.265	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.905	0.952	29.239	0.072	0.072	0.000	0.000	0.000	0.000
71	A	82	TYR	0	-0.049	-0.046	29.535	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	VAL	0	0.017	0.048	33.520	0.003	0.003	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.080	-0.034	35.585	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.042	0.022	39.071	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.037	-0.008	41.118	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	ILE	0	-0.026	-0.006	44.420	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.966	-0.988	47.357	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.015	0.019	49.920	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	THR	0	0.008	-0.013	53.254	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.054	-0.032	55.621	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.835	-0.914	53.625	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.066	-0.033	58.004	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.044	-0.005	60.454	0.001	0.001	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.022	-0.030	55.879	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.888	-0.945	60.972	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.843	-0.898	60.479	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.820	-0.868	58.818	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	PHE	0	0.005	-0.010	55.476	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.008	0.014	59.074	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.089	-0.064	58.614	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.893	-0.927	56.166	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.915	-0.978	55.046	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.054	-0.011	54.676	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.021	-0.005	51.044	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.062	-0.030	53.646	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1	LEU	0	0.066	0.060	51.940	0.000	0.000	0.000	0.000	0.000	0.000
97	A	2	PRO	0	-0.052	-0.044	51.417	0.001	0.001	0.000	0.000	0.000	0.000
98	A	3	GLU	-1	-0.743	-0.832	47.270	0.012	0.012	0.000	0.000	0.000	0.000
99	A	4	ASN	0	-0.057	-0.038	43.604	0.000	0.000	0.000	0.000	0.000	0.000
100	A	5	VAL	0	0.001	0.014	46.370	0.000	0.000	0.000	0.000	0.000	0.000
101	A	6	ASP	-1	-0.775	-0.887	43.026	0.003	0.003	0.000	0.000	0.000	0.000
102	A	7	TRP	0	-0.018	-0.003	46.075	0.001	0.001	0.000	0.000	0.000	0.000
103	A	8	ARG	1	0.844	0.894	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	9	LYS	1	0.921	0.974	43.961	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	10	LYS	1	0.978	0.996	47.759	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	11	GLY	0	0.019	0.010	49.211	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	12	ALA	0	-0.024	-0.024	49.199	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	13	VAL	0	-0.005	0.000	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	14	THR	0	-0.018	-0.020	45.946	0.001	0.001	0.000	0.000	0.000	0.000
110	A	15	PRO	0	0.017	0.012	41.639	0.000	0.000	0.000	0.000	0.000	0.000
111	A	16	VAL	0	-0.009	-0.002	36.577	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	17	ARG	1	0.697	0.809	39.707	0.014	0.014	0.000	0.000	0.000	0.000
113	A	18	HIS	0	0.059	0.010	32.480	0.002	0.002	0.000	0.000	0.000	0.000
114	A	19	GLN	0	0.017	0.006	37.269	0.001	0.001	0.000	0.000	0.000	0.000
115	A	20	GLY	0	0.004	0.012	35.950	0.000	0.000	0.000	0.000	0.000	0.000
116	A	21	SER	0	0.015	0.013	34.758	0.000	0.000	0.000	0.000	0.000	0.000
117	A	22	CYS	0	-0.120	-0.079	36.411	0.001	0.001	0.000	0.000	0.000	0.000
118	A	23	GLY	0	0.077	0.062	39.762	0.001	0.001	0.000	0.000	0.000	0.000
119	A	24	SER	0	-0.023	-0.039	40.876	0.001	0.001	0.000	0.000	0.000	0.000
120	A	25	CYS	0	-0.006	0.042	40.219	0.002	0.002	0.000	0.000	0.000	0.000
121	A	26	TRP	0	0.064	0.026	42.245	0.003	0.003	0.000	0.000	0.000	0.000
122	A	27	ALA	0	0.006	0.010	45.796	0.002	0.002	0.000	0.000	0.000	0.000
123	A	28	PHE	0	-0.043	-0.030	42.289	0.001	0.001	0.000	0.000	0.000	0.000
124	A	29	SER	0	-0.020	0.022	44.409	0.002	0.002	0.000	0.000	0.000	0.000
125	A	30	ALA	0	0.061	0.028	45.664	0.001	0.001	0.000	0.000	0.000	0.000
126	A	31	VAL	0	0.047	0.023	48.003	0.001	0.001	0.000	0.000	0.000	0.000
127	A	32	ALA	0	-0.014	0.012	45.720	0.001	0.001	0.000	0.000	0.000	0.000
128	A	33	THR	0	-0.028	-0.029	47.837	0.001	0.001	0.000	0.000	0.000	0.000
129	A	34	VAL	0	-0.005	-0.004	50.098	0.001	0.001	0.000	0.000	0.000	0.000
130	A	35	GLU	-1	-0.752	-0.855	48.208	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	36	GLY	0	0.001	0.003	51.077	0.001	0.001	0.000	0.000	0.000	0.000
132	A	37	ILE	0	-0.010	0.004	51.883	0.001	0.001	0.000	0.000	0.000	0.000
133	A	38	ASN	0	0.015	0.008	54.960	0.000	0.000	0.000	0.000	0.000	0.000
134	A	39	LYS	1	0.843	0.943	53.076	0.002	0.002	0.000	0.000	0.000	0.000
135	A	40	ILE	0	-0.070	-0.035	53.049	0.001	0.001	0.000	0.000	0.000	0.000
136	A	41	ARG	1	0.868	0.948	56.831	0.004	0.004	0.000	0.000	0.000	0.000
137	A	42	THR	0	-0.055	-0.037	58.425	0.000	0.000	0.000	0.000	0.000	0.000
138	A	43	GLY	0	0.067	0.043	57.966	0.000	0.000	0.000	0.000	0.000	0.000
139	A	44	LYS	1	0.912	0.951	56.076	0.006	0.006	0.000	0.000	0.000	0.000
140	A	45	LEU	0	0.023	0.024	49.190	0.000	0.000	0.000	0.000	0.000	0.000
141	A	46	VAL	0	-0.071	-0.052	52.870	0.000	0.000	0.000	0.000	0.000	0.000
142	A	47	GLU	-1	-0.739	-0.855	46.669	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	48	LEU	0	-0.009	0.012	50.834	0.000	0.000	0.000	0.000	0.000	0.000
144	A	49	SER	0	-0.055	-0.054	49.809	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	50	GLU	-1	-0.723	-0.867	45.693	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	51	GLN	0	-0.005	-0.018	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	52	GLU	-1	-0.818	-0.889	49.404	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	53	LEU	0	-0.018	-0.014	50.152	0.000	0.000	0.000	0.000	0.000	0.000
149	A	54	VAL	0	-0.031	0.015	46.966	0.000	0.000	0.000	0.000	0.000	0.000
150	A	55	ASP	-1	-0.723	-0.816	49.900	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	56	CYS	0	-0.063	-0.022	52.502	0.001	0.001	0.000	0.000	0.000	0.000
152	A	57	GLU	-1	-0.780	-0.886	53.677	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	58	ARG	1	0.819	0.893	53.213	0.021	0.021	0.000	0.000	0.000	0.000
154	A	59	ARG	1	0.820	0.941	54.944	0.014	0.014	0.000	0.000	0.000	0.000
155	A	60	SER	0	-0.026	-0.006	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	61	HIS	0	-0.041	-0.029	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	62	GLY	0	0.109	0.042	47.296	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	64	LYS	1	0.926	0.978	42.392	0.028	0.028	0.000	0.000	0.000	0.000
159	A	65	GLY	0	0.080	0.060	43.966	0.000	0.000	0.000	0.000	0.000	0.000
160	A	66	GLY	0	-0.036	-0.052	44.843	0.001	0.001	0.000	0.000	0.000	0.000
161	A	67	TYR	0	0.023	-0.012	47.566	0.000	0.000	0.000	0.000	0.000	0.000
162	A	68	PRO	0	0.039	0.013	47.495	0.000	0.000	0.000	0.000	0.000	0.000
163	A	69	PRO	0	0.023	0.030	50.292	0.000	0.000	0.000	0.000	0.000	0.000
164	A	70	TYR	0	0.034	0.017	53.615	0.000	0.000	0.000	0.000	0.000	0.000
165	A	71	ALA	0	0.001	-0.001	51.434	0.000	0.000	0.000	0.000	0.000	0.000
166	A	72	LEU	0	-0.013	-0.010	52.280	0.000	0.000	0.000	0.000	0.000	0.000
167	A	73	GLU	-1	-0.728	-0.866	55.372	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	74	TYR	0	-0.056	-0.051	56.298	0.000	0.000	0.000	0.000	0.000	0.000
169	A	75	VAL	0	-0.052	-0.030	55.577	0.000	0.000	0.000	0.000	0.000	0.000
170	A	76	ALA	0	-0.053	-0.012	58.702	0.000	0.000	0.000	0.000	0.000	0.000
171	A	77	LYS	1	0.937	0.990	61.618	0.011	0.011	0.000	0.000	0.000	0.000
172	A	78	ASN	0	-0.038	-0.025	60.357	0.000	0.000	0.000	0.000	0.000	0.000
173	A	79	GLY	0	-0.061	-0.023	60.549	0.000	0.000	0.000	0.000	0.000	0.000
174	A	80	ILE	0	0.014	-0.002	53.612	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	81	HIS	1	0.894	0.954	56.203	0.014	0.014	0.000	0.000	0.000	0.000
176	A	82	LEU	0	0.004	-0.003	54.127	0.000	0.000	0.000	0.000	0.000	0.000
177	A	83	ARG	1	0.854	0.922	43.359	0.017	0.017	0.000	0.000	0.000	0.000
178	A	84	SER	0	-0.026	-0.026	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	85	LYS	1	0.924	0.963	51.808	0.012	0.012	0.000	0.000	0.000	0.000
180	A	86	TYR	0	-0.044	-0.049	51.725	0.000	0.000	0.000	0.000	0.000	0.000
181	A	87	PRO	0	0.030	0.031	47.981	0.000	0.000	0.000	0.000	0.000	0.000
182	A	88	TYR	0	0.028	0.008	41.014	0.000	0.000	0.000	0.000	0.000	0.000
183	A	89	LYS	1	0.912	0.937	44.394	0.026	0.026	0.000	0.000	0.000	0.000
184	A	90	ALA	0	0.011	0.010	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	91	LYS	1	0.967	0.972	41.773	0.033	0.033	0.000	0.000	0.000	0.000
186	A	92	GLN	0	-0.009	0.007	44.643	0.002	0.002	0.000	0.000	0.000	0.000
187	A	93	GLY	0	0.003	0.005	48.194	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	94	THR	0	-0.005	-0.019	51.147	0.001	0.001	0.000	0.000	0.000	0.000
189	A	96	ARG	1	0.941	0.985	53.348	0.020	0.020	0.000	0.000	0.000	0.000
190	A	97	ALA	0	0.011	-0.004	57.351	0.001	0.001	0.000	0.000	0.000	0.000
191	A	98	LYS	1	0.926	0.961	58.561	0.014	0.014	0.000	0.000	0.000	0.000
192	A	99	GLN	0	0.061	0.036	59.899	0.001	0.001	0.000	0.000	0.000	0.000
193	A	100	VAL	0	-0.026	0.000	55.929	0.000	0.000	0.000	0.000	0.000	0.000
194	A	101	GLY	0	0.042	0.016	59.371	0.001	0.001	0.000	0.000	0.000	0.000
195	A	102	GLY	0	-0.033	-0.024	59.161	0.000	0.000	0.000	0.000	0.000	0.000
196	A	103	PRO	0	-0.006	-0.008	59.568	0.000	0.000	0.000	0.000	0.000	0.000
197	A	104	ILE	0	-0.001	0.006	59.474	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	105	VAL	0	-0.031	-0.004	56.830	0.001	0.001	0.000	0.000	0.000	0.000
199	A	106	LYS	1	0.980	0.972	59.531	0.007	0.007	0.000	0.000	0.000	0.000
200	A	107	THR	0	0.024	-0.007	58.474	0.001	0.001	0.000	0.000	0.000	0.000
201	A	108	SER	0	-0.023	-0.008	61.423	0.000	0.000	0.000	0.000	0.000	0.000
202	A	109	GLY	0	0.125	0.074	61.806	0.001	0.001	0.000	0.000	0.000	0.000
203	A	110	VAL	0	-0.067	-0.044	56.763	0.000	0.000	0.000	0.000	0.000	0.000
204	A	111	GLY	0	0.054	0.037	57.058	0.000	0.000	0.000	0.000	0.000	0.000
205	A	112	ARG	1	0.794	0.864	54.939	0.006	0.006	0.000	0.000	0.000	0.000
206	A	113	VAL	0	-0.009	-0.017	51.429	0.001	0.001	0.000	0.000	0.000	0.000
207	A	114	GLN	0	0.017	0.011	53.848	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	115	PRO	0	-0.009	-0.005	50.547	0.000	0.000	0.000	0.000	0.000	0.000
209	A	116	ASN	0	-0.065	-0.047	48.426	0.000	0.000	0.000	0.000	0.000	0.000
210	A	117	ASN	0	0.074	0.029	49.507	0.001	0.001	0.000	0.000	0.000	0.000
211	A	118	GLU	-1	-0.839	-0.910	46.444	0.004	0.004	0.000	0.000	0.000	0.000
212	A	119	GLY	0	0.053	0.032	48.710	0.000	0.000	0.000	0.000	0.000	0.000
213	A	120	ASN	0	-0.003	-0.008	51.867	0.000	0.000	0.000	0.000	0.000	0.000
214	A	121	LEU	0	0.042	0.024	45.986	0.000	0.000	0.000	0.000	0.000	0.000
215	A	122	LEU	0	-0.033	-0.018	46.436	0.000	0.000	0.000	0.000	0.000	0.000
216	A	123	ASN	0	0.029	0.002	49.758	0.000	0.000	0.000	0.000	0.000	0.000
217	A	124	ALA	0	0.024	0.027	51.985	0.000	0.000	0.000	0.000	0.000	0.000
218	A	125	ILE	0	-0.054	-0.032	46.101	0.000	0.000	0.000	0.000	0.000	0.000
219	A	126	ALA	0	-0.027	-0.018	50.243	0.000	0.000	0.000	0.000	0.000	0.000
220	A	127	LYS	1	0.933	0.966	52.289	0.000	0.000	0.000	0.000	0.000	0.000
221	A	128	GLN	0	-0.064	-0.044	52.617	0.000	0.000	0.000	0.000	0.000	0.000
222	A	129	PRO	0	-0.037	-0.012	48.165	0.000	0.000	0.000	0.000	0.000	0.000
223	A	130	VAL	0	0.019	0.021	48.506	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	131	SER	0	-0.063	-0.033	46.823	0.000	0.000	0.000	0.000	0.000	0.000
225	A	132	VAL	0	0.005	-0.014	43.304	0.001	0.001	0.000	0.000	0.000	0.000
226	A	133	VAL	0	0.013	0.010	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	134	VAL	0	0.011	-0.001	37.549	0.002	0.002	0.000	0.000	0.000	0.000
228	A	135	GLU	-1	-0.792	-0.867	35.088	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	136	SER	0	-0.089	-0.068	34.374	0.000	0.000	0.000	0.000	0.000	0.000
230	A	137	LYN	0	0.096	0.072	32.559	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	138	GLY	0	-0.027	-0.005	30.371	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	139	ARG	1	0.935	0.940	19.057	0.089	0.089	0.000	0.000	0.000	0.000
233	A	140	PRO	0	-0.043	-0.034	25.671	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	141	PHE	0	0.032	0.007	26.725	0.001	0.001	0.000	0.000	0.000	0.000
235	A	142	GLN	0	0.010	0.027	24.151	0.003	0.003	0.000	0.000	0.000	0.000
236	A	143	LEU	0	0.002	-0.001	21.159	0.000	0.000	0.000	0.000	0.000	0.000
237	A	144	TYR	0	0.013	0.013	24.446	0.005	0.005	0.000	0.000	0.000	0.000
238	A	145	LYS	1	0.842	0.916	24.374	0.010	0.010	0.000	0.000	0.000	0.000
239	A	146	GLY	0	0.013	-0.010	26.606	0.001	0.001	0.000	0.000	0.000	0.000
240	A	147	GLY	0	0.027	0.012	28.567	0.001	0.001	0.000	0.000	0.000	0.000
241	A	148	ILE	0	-0.056	-0.017	30.895	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	149	PHE	0	0.010	0.012	29.100	0.001	0.001	0.000	0.000	0.000	0.000
243	A	150	GLU	-1	-0.767	-0.875	31.598	0.014	0.014	0.000	0.000	0.000	0.000
244	A	151	GLY	0	0.037	0.056	32.163	0.001	0.001	0.000	0.000	0.000	0.000
245	A	152	PRO	0	0.026	0.012	28.153	0.002	0.002	0.000	0.000	0.000	0.000
246	A	153	CYS	0	-0.072	-0.046	30.953	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	154	GLY	0	0.016	0.023	33.683	0.003	0.003	0.000	0.000	0.000	0.000
248	A	155	THR	0	-0.017	-0.033	36.792	0.000	0.000	0.000	0.000	0.000	0.000
249	A	156	LYS	1	0.814	0.884	35.618	0.027	0.027	0.000	0.000	0.000	0.000
250	A	157	VAL	0	-0.023	-0.021	38.973	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	158	ASP	-1	-0.769	-0.867	36.673	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	159	GLY	0	0.085	0.041	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	160	ALA	0	-0.036	-0.043	40.663	0.002	0.002	0.000	0.000	0.000	0.000
254	A	161	VAL	0	0.002	-0.003	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	162	THR	0	0.014	0.002	42.035	0.000	0.000	0.000	0.000	0.000	0.000
256	A	163	ALA	0	0.012	0.027	42.839	0.001	0.001	0.000	0.000	0.000	0.000
257	A	164	VAL	0	-0.028	-0.034	42.563	0.000	0.000	0.000	0.000	0.000	0.000
258	A	165	GLY	0	0.023	-0.005	44.463	0.001	0.001	0.000	0.000	0.000	0.000
259	A	166	TYR	0	-0.002	0.022	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	167	GLY	0	0.011	0.009	43.021	0.001	0.001	0.000	0.000	0.000	0.000
261	A	168	LYS	1	0.826	0.886	41.432	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	169	SER	0	-0.031	-0.018	37.314	0.000	0.000	0.000	0.000	0.000	0.000
263	A	170	GLY	0	0.031	0.016	38.343	0.001	0.001	0.000	0.000	0.000	0.000
264	A	171	GLY	0	0.045	0.035	39.150	0.002	0.002	0.000	0.000	0.000	0.000
265	A	172	LYS	1	0.835	0.911	33.418	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	173	GLY	0	0.019	0.005	39.165	0.000	0.000	0.000	0.000	0.000	0.000
267	A	174	TYR	0	-0.035	-0.032	38.440	0.000	0.000	0.000	0.000	0.000	0.000
268	A	175	ILE	0	0.079	0.033	40.149	0.001	0.001	0.000	0.000	0.000	0.000
269	A	176	LEU	0	-0.074	-0.051	38.634	0.000	0.000	0.000	0.000	0.000	0.000
270	A	177	ILE	0	0.005	0.003	38.262	0.000	0.000	0.000	0.000	0.000	0.000
271	A	178	LYS	1	0.854	0.935	38.268	0.011	0.011	0.000	0.000	0.000	0.000
272	A	179	ASN	0	0.030	0.011	34.248	0.000	0.000	0.000	0.000	0.000	0.000
273	A	180	SER	0	-0.017	-0.011	37.882	0.002	0.002	0.000	0.000	0.000	0.000
274	A	181	TRP	0	0.047	0.013	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	182	GLY	0	0.015	0.021	33.084	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	183	THR	0	-0.028	-0.035	33.366	0.001	0.001	0.000	0.000	0.000	0.000
277	A	184	ALA	0	0.009	0.012	28.164	0.003	0.003	0.000	0.000	0.000	0.000
278	A	185	TRP	0	0.024	0.021	27.862	0.000	0.000	0.000	0.000	0.000	0.000
279	A	186	GLY	0	0.021	0.020	28.764	0.003	0.003	0.000	0.000	0.000	0.000
280	A	187	GLU	-1	-0.768	-0.841	29.764	0.008	0.008	0.000	0.000	0.000	0.000
281	A	188	LYS	1	0.921	0.946	31.404	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	189	GLY	0	0.052	0.028	32.769	0.000	0.000	0.000	0.000	0.000	0.000
283	A	190	TYR	0	-0.088	-0.038	34.591	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	191	ILE	0	0.047	0.026	32.276	0.000	0.000	0.000	0.000	0.000	0.000
285	A	192	ARG	1	0.780	0.872	33.093	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	193	ILE	0	0.030	0.016	34.932	0.001	0.001	0.000	0.000	0.000	0.000
287	A	194	LYS	1	0.910	0.946	35.797	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	195	ARG	1	0.829	0.923	37.973	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	196	ALA	0	-0.049	-0.007	41.630	0.001	0.001	0.000	0.000	0.000	0.000
290	A	197	PRO	0	0.027	-0.003	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	198	GLY	0	0.053	0.042	46.280	0.000	0.000	0.000	0.000	0.000	0.000
292	A	199	ASN	0	0.033	0.035	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	200	SER	0	0.004	0.005	44.850	0.000	0.000	0.000	0.000	0.000	0.000
294	A	201	PRO	0	0.035	0.006	43.959	0.000	0.000	0.000	0.000	0.000	0.000
295	A	202	GLY	0	0.047	0.053	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	203	VAL	0	-0.006	-0.023	36.361	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	205	GLY	0	0.043	0.002	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	206	LEU	0	-0.036	0.000	40.329	0.000	0.000	0.000	0.000	0.000	0.000
299	A	207	TYR	0	-0.024	-0.063	42.503	0.000	0.000	0.000	0.000	0.000	0.000
300	A	208	LYS	1	0.869	0.941	43.522	0.014	0.014	0.000	0.000	0.000	0.000
301	A	209	SER	0	0.031	0.014	46.938	0.000	0.000	0.000	0.000	0.000	0.000
302	A	210	SER	0	0.010	0.003	47.940	0.000	0.000	0.000	0.000	0.000	0.000
303	A	211	TYR	0	0.025	0.025	49.732	0.001	0.001	0.000	0.000	0.000	0.000
304	A	212	TYR	0	-0.078	-0.064	51.324	0.000	0.000	0.000	0.000	0.000	0.000
305	A	213	PRO	0	0.038	0.037	53.095	0.000	0.000	0.000	0.000	0.000	0.000
306	A	214	THR	0	0.057	0.029	56.146	0.001	0.001	0.000	0.000	0.000	0.000
307	A	215	LYS	1	0.821	0.920	59.456	0.006	0.006	0.000	0.000	0.000	0.000
308	A	216	ASN	0	0.067	0.030	61.261	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)