FMO DATABASE

FMODB ID: 4J3KN

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:

Apendix: None

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4592758.719072
FMO2-HF: Nuclear repulsion	4471603.891662
FMO2-HF: Total energy	-121154.827409
FMO2-MP2: Total energy	-121510.652913

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.
-4.291	0.667	0.754	-2.276	-3.434	-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 : 0.062 / q_NPA : 0.019

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	-0.028	-0.028	2.599	-3.893	-0.774	0.235	-1.468	-1.885	-0.005
4	A	15	THR	0	0.001	-0.001	2.333	-0.700	0.979	0.520	-0.796	-1.402	-0.001
5	A	16	GLU	-1	-0.878	-0.934	5.113	0.074	0.234	-0.001	-0.012	-0.147	0.000
6	A	17	ARG	1	0.951	0.979	7.521	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.016	0.002	7.846	0.092	0.092	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.049	0.031	8.162	0.089	0.089	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.013	0.004	11.115	0.075	0.075	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.020	-0.005	12.736	0.030	0.030	0.000	0.000	0.000	0.000
11	A	22	PHE	0	0.042	0.033	13.742	0.022	0.022	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.011	-0.010	14.341	0.035	0.035	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.049	-0.033	17.192	0.024	0.024	0.000	0.000	0.000	0.000
14	A	25	TRP	0	-0.062	-0.033	18.393	0.012	0.012	0.000	0.000	0.000	0.000
15	A	26	MET	0	0.012	0.014	19.020	0.001	0.001	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.035	0.035	21.476	0.008	0.008	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.069	-0.033	21.948	0.012	0.012	0.000	0.000	0.000	0.000
18	A	29	HIS	1	0.751	0.873	23.152	0.067	0.067	0.000	0.000	0.000	0.000
19	A	30	ASN	0	-0.048	-0.027	26.054	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.775	0.901	23.085	0.086	0.086	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.024	-0.020	24.070	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	33	TYR	0	-0.007	-0.045	19.779	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.904	-0.944	24.077	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.029	-0.025	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.008	-0.009	17.366	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.821	-0.905	18.129	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.821	-0.891	18.767	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.907	0.945	16.378	0.166	0.166	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.024	-0.006	12.843	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	41	TYR	0	0.012	-0.001	14.932	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.737	0.830	17.128	0.136	0.136	0.000	0.000	0.000	0.000
32	A	43	PHE	0	-0.034	-0.013	8.556	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.812	-0.892	10.913	-0.526	-0.526	0.000	0.000	0.000	0.000
34	A	45	ILE	0	0.020	0.019	14.021	0.007	0.007	0.000	0.000	0.000	0.000
35	A	46	PHE	0	-0.024	-0.009	14.097	0.020	0.020	0.000	0.000	0.000	0.000
36	A	47	LYS	1	0.819	0.894	8.841	0.563	0.563	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.791	-0.865	13.420	-0.181	-0.181	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.008	-0.025	15.562	0.034	0.034	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.027	-0.012	11.932	0.025	0.025	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.031	-0.023	11.080	0.032	0.032	0.000	0.000	0.000	0.000
41	A	52	TYR	0	0.036	0.016	14.763	0.028	0.028	0.000	0.000	0.000	0.000
42	A	53	ILE	0	-0.051	-0.030	17.901	0.021	0.021	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.864	-0.926	13.759	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.801	-0.897	16.237	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.007	-0.006	18.210	0.014	0.014	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.030	-0.012	19.653	0.007	0.007	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.808	0.895	14.258	0.048	0.048	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.786	0.889	20.630	0.040	0.040	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.046	-0.007	24.029	0.006	0.006	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.027	0.028	25.863	0.003	0.003	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.043	-0.045	28.189	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.087	-0.069	26.413	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	TRP	0	0.063	0.041	23.642	0.004	0.004	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.009	0.002	22.215	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.017	-0.008	20.626	0.008	0.008	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.023	0.030	16.277	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.087	-0.062	20.820	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.795	-0.904	23.909	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	70	PHE	0	-0.014	-0.016	25.388	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.030	0.025	19.731	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.717	-0.855	20.014	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.062	-0.002	21.558	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.067	0.028	22.416	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.013	-0.034	23.415	0.012	0.012	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.823	-0.907	26.150	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.764	-0.850	24.173	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.049	-0.031	27.538	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	ASN	0	-0.042	-0.052	28.967	0.011	0.011	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.927	-0.951	31.569	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.876	0.945	28.854	0.084	0.084	0.000	0.000	0.000	0.000
71	A	82	TYR	0	-0.038	-0.033	29.419	0.002	0.002	0.000	0.000	0.000	0.000
72	A	83	VAL	0	0.008	0.021	33.695	0.004	0.004	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.057	-0.030	35.972	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.049	0.016	39.064	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.061	-0.024	41.191	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	ILE	0	-0.031	-0.002	44.606	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.938	-0.977	47.606	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.012	0.012	50.106	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.011	-0.024	53.384	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.040	-0.012	56.017	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.840	-0.899	54.152	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.039	-0.012	58.255	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.059	-0.031	61.027	0.001	0.001	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.023	-0.024	55.958	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.854	-0.918	61.389	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.838	-0.894	60.358	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.791	-0.864	59.146	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	99	PHE	0	-0.045	-0.016	55.904	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.013	-0.007	59.268	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.070	-0.034	58.849	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.841	-0.912	56.934	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.910	-0.946	54.959	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.060	-0.002	55.052	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.028	-0.003	51.264	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.048	-0.037	53.706	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1	LEU	0	0.036	0.048	51.803	0.000	0.000	0.000	0.000	0.000	0.000
97	A	2	PRO	0	-0.019	-0.025	51.490	0.001	0.001	0.000	0.000	0.000	0.000
98	A	3	GLU	-1	-0.736	-0.831	47.494	0.005	0.005	0.000	0.000	0.000	0.000
99	A	4	ASN	0	-0.074	-0.044	43.588	0.000	0.000	0.000	0.000	0.000	0.000
100	A	5	VAL	0	0.008	0.019	46.529	0.000	0.000	0.000	0.000	0.000	0.000
101	A	6	ASP	-1	-0.769	-0.860	43.341	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	7	TRP	0	0.029	0.006	46.235	0.001	0.001	0.000	0.000	0.000	0.000
103	A	8	ARG	1	0.845	0.898	38.798	0.004	0.004	0.000	0.000	0.000	0.000
104	A	9	LYS	1	0.900	0.941	43.422	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	10	LYS	1	0.944	0.992	47.640	0.000	0.000	0.000	0.000	0.000	0.000
106	A	11	GLY	0	0.021	0.014	49.079	0.000	0.000	0.000	0.000	0.000	0.000
107	A	12	ALA	0	-0.046	-0.033	49.491	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	13	VAL	0	0.013	0.002	44.164	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	14	THR	0	-0.027	-0.027	46.151	0.001	0.001	0.000	0.000	0.000	0.000
110	A	15	PRO	0	0.020	0.016	41.778	0.000	0.000	0.000	0.000	0.000	0.000
111	A	16	VAL	0	-0.019	0.001	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	17	ARG	1	0.708	0.818	39.573	0.018	0.018	0.000	0.000	0.000	0.000
113	A	18	HIS	0	0.043	0.012	32.460	0.002	0.002	0.000	0.000	0.000	0.000
114	A	19	GLN	0	0.027	0.017	37.485	0.002	0.002	0.000	0.000	0.000	0.000
115	A	20	GLY	0	0.005	0.015	35.892	0.000	0.000	0.000	0.000	0.000	0.000
116	A	21	SER	0	0.021	0.016	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	22	CYS	0	-0.125	-0.067	36.542	0.002	0.002	0.000	0.000	0.000	0.000
118	A	23	GLY	0	0.042	0.046	39.726	0.000	0.000	0.000	0.000	0.000	0.000
119	A	24	SER	0	0.018	-0.015	41.455	0.002	0.002	0.000	0.000	0.000	0.000
120	A	25	CYS	0	-0.051	0.002	40.335	0.003	0.003	0.000	0.000	0.000	0.000
121	A	26	TRP	0	0.084	0.029	42.348	0.003	0.003	0.000	0.000	0.000	0.000
122	A	27	ALA	0	0.002	0.013	45.883	0.002	0.002	0.000	0.000	0.000	0.000
123	A	28	PHE	0	-0.041	-0.029	42.526	0.002	0.002	0.000	0.000	0.000	0.000
124	A	29	SER	0	0.001	0.019	44.298	0.002	0.002	0.000	0.000	0.000	0.000
125	A	30	ALA	0	0.022	0.015	45.698	0.002	0.002	0.000	0.000	0.000	0.000
126	A	31	VAL	0	0.010	0.004	48.019	0.002	0.002	0.000	0.000	0.000	0.000
127	A	32	ALA	0	-0.012	0.000	45.811	0.002	0.002	0.000	0.000	0.000	0.000
128	A	33	THR	0	-0.039	-0.026	47.937	0.002	0.002	0.000	0.000	0.000	0.000
129	A	34	VAL	0	0.014	0.007	50.551	0.001	0.001	0.000	0.000	0.000	0.000
130	A	35	GLU	-1	-0.743	-0.846	48.360	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	36	GLY	0	0.022	0.017	51.295	0.001	0.001	0.000	0.000	0.000	0.000
132	A	37	ILE	0	0.004	0.000	52.080	0.001	0.001	0.000	0.000	0.000	0.000
133	A	38	ASN	0	-0.005	0.000	55.354	0.001	0.001	0.000	0.000	0.000	0.000
134	A	39	LYS	1	0.839	0.939	53.116	0.004	0.004	0.000	0.000	0.000	0.000
135	A	40	ILE	0	-0.055	-0.021	52.977	0.001	0.001	0.000	0.000	0.000	0.000
136	A	41	ARG	1	0.863	0.930	57.129	0.006	0.006	0.000	0.000	0.000	0.000
137	A	42	THR	0	-0.017	-0.013	59.095	0.000	0.000	0.000	0.000	0.000	0.000
138	A	43	GLY	0	0.044	0.036	58.420	0.000	0.000	0.000	0.000	0.000	0.000
139	A	44	LYS	1	0.925	0.954	56.059	0.007	0.007	0.000	0.000	0.000	0.000
140	A	45	LEU	0	0.016	0.025	48.946	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	46	VAL	0	-0.048	-0.046	52.772	0.000	0.000	0.000	0.000	0.000	0.000
142	A	47	GLU	-1	-0.756	-0.853	46.842	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	48	LEU	0	-0.037	-0.029	50.492	0.000	0.000	0.000	0.000	0.000	0.000
144	A	49	SER	0	-0.031	-0.042	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	50	GLU	-1	-0.696	-0.834	45.664	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	51	GLN	0	-0.036	-0.028	47.107	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	52	GLU	-1	-0.781	-0.876	49.406	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	53	LEU	0	-0.016	-0.005	50.100	0.000	0.000	0.000	0.000	0.000	0.000
149	A	54	VAL	0	-0.017	0.018	46.870	0.000	0.000	0.000	0.000	0.000	0.000
150	A	55	ASP	-1	-0.761	-0.850	49.888	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	56	CYS	0	-0.055	-0.012	52.439	0.001	0.001	0.000	0.000	0.000	0.000
152	A	57	GLU	-1	-0.706	-0.859	53.492	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	58	ARG	1	0.793	0.908	52.977	0.025	0.025	0.000	0.000	0.000	0.000
154	A	59	ARG	1	0.759	0.887	54.595	0.019	0.019	0.000	0.000	0.000	0.000
155	A	60	SER	0	-0.023	-0.002	49.971	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	61	HIS	0	-0.048	-0.043	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	62	GLY	0	0.070	0.021	47.608	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	64	LYS	1	0.950	0.974	42.511	0.034	0.034	0.000	0.000	0.000	0.000
159	A	65	GLY	0	0.096	0.066	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	66	GLY	0	-0.016	-0.036	45.176	0.001	0.001	0.000	0.000	0.000	0.000
161	A	67	TYR	0	0.018	-0.006	47.503	0.000	0.000	0.000	0.000	0.000	0.000
162	A	68	PRO	0	0.018	-0.002	47.590	0.001	0.001	0.000	0.000	0.000	0.000
163	A	69	PRO	0	0.014	0.015	50.356	0.001	0.001	0.000	0.000	0.000	0.000
164	A	70	TYR	0	0.047	0.029	53.736	0.000	0.000	0.000	0.000	0.000	0.000
165	A	71	ALA	0	-0.020	-0.008	51.792	0.000	0.000	0.000	0.000	0.000	0.000
166	A	72	LEU	0	-0.031	-0.018	52.439	0.001	0.001	0.000	0.000	0.000	0.000
167	A	73	GLU	-1	-0.720	-0.874	55.570	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	74	TYR	0	-0.064	-0.051	56.416	0.000	0.000	0.000	0.000	0.000	0.000
169	A	75	VAL	0	-0.034	-0.018	55.440	0.001	0.001	0.000	0.000	0.000	0.000
170	A	76	ALA	0	-0.037	-0.015	58.566	0.001	0.001	0.000	0.000	0.000	0.000
171	A	77	LYS	1	0.933	0.988	61.424	0.015	0.015	0.000	0.000	0.000	0.000
172	A	78	ASN	0	-0.060	-0.037	60.346	0.001	0.001	0.000	0.000	0.000	0.000
173	A	79	GLY	0	-0.028	-0.004	60.286	0.000	0.000	0.000	0.000	0.000	0.000
174	A	80	ILE	0	-0.008	-0.007	53.540	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	81	HIS	1	0.851	0.927	56.108	0.016	0.016	0.000	0.000	0.000	0.000
176	A	82	LEU	0	-0.007	-0.002	54.557	0.000	0.000	0.000	0.000	0.000	0.000
177	A	83	ARG	1	0.859	0.905	43.570	0.020	0.020	0.000	0.000	0.000	0.000
178	A	84	SER	0	-0.024	-0.014	50.522	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	85	LYS	1	0.900	0.947	51.939	0.014	0.014	0.000	0.000	0.000	0.000
180	A	86	TYR	0	-0.056	-0.061	51.674	0.000	0.000	0.000	0.000	0.000	0.000
181	A	87	PRO	0	0.042	0.033	47.689	0.000	0.000	0.000	0.000	0.000	0.000
182	A	88	TYR	0	-0.007	-0.011	40.991	0.000	0.000	0.000	0.000	0.000	0.000
183	A	89	LYS	1	0.930	0.952	44.479	0.028	0.028	0.000	0.000	0.000	0.000
184	A	90	ALA	0	0.010	0.012	40.167	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	91	LYS	1	0.950	0.968	41.625	0.037	0.037	0.000	0.000	0.000	0.000
186	A	92	GLN	0	0.014	0.015	44.612	0.002	0.002	0.000	0.000	0.000	0.000
187	A	93	GLY	0	0.014	0.015	48.071	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	94	THR	0	0.014	-0.001	50.953	0.000	0.000	0.000	0.000	0.000	0.000
189	A	96	ARG	1	0.932	0.972	53.619	0.022	0.022	0.000	0.000	0.000	0.000
190	A	97	ALA	0	0.018	0.006	57.483	0.001	0.001	0.000	0.000	0.000	0.000
191	A	98	LYS	1	0.935	0.965	58.746	0.016	0.016	0.000	0.000	0.000	0.000
192	A	99	GLN	0	0.053	0.033	59.699	0.001	0.001	0.000	0.000	0.000	0.000
193	A	100	VAL	0	-0.024	0.000	55.834	0.000	0.000	0.000	0.000	0.000	0.000
194	A	101	GLY	0	0.047	0.024	59.208	0.001	0.001	0.000	0.000	0.000	0.000
195	A	102	GLY	0	-0.035	-0.025	59.025	0.000	0.000	0.000	0.000	0.000	0.000
196	A	103	PRO	0	0.014	-0.003	59.483	0.000	0.000	0.000	0.000	0.000	0.000
197	A	104	ILE	0	-0.009	0.001	59.429	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	105	VAL	0	-0.010	0.006	56.808	0.001	0.001	0.000	0.000	0.000	0.000
199	A	106	LYS	1	0.992	0.986	59.379	0.009	0.009	0.000	0.000	0.000	0.000
200	A	107	THR	0	-0.009	-0.023	58.417	0.001	0.001	0.000	0.000	0.000	0.000
201	A	108	SER	0	-0.041	-0.034	61.240	0.000	0.000	0.000	0.000	0.000	0.000
202	A	109	GLY	0	0.114	0.083	62.186	0.001	0.001	0.000	0.000	0.000	0.000
203	A	110	VAL	0	-0.074	-0.050	57.047	0.000	0.000	0.000	0.000	0.000	0.000
204	A	111	GLY	0	0.074	0.039	57.305	0.000	0.000	0.000	0.000	0.000	0.000
205	A	112	ARG	1	0.768	0.849	54.835	0.012	0.012	0.000	0.000	0.000	0.000
206	A	113	VAL	0	-0.014	-0.014	51.110	0.001	0.001	0.000	0.000	0.000	0.000
207	A	114	GLN	0	0.041	0.024	54.048	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	115	PRO	0	-0.017	-0.015	50.651	0.000	0.000	0.000	0.000	0.000	0.000
209	A	116	ASN	0	-0.066	-0.048	48.550	0.000	0.000	0.000	0.000	0.000	0.000
210	A	117	ASN	0	0.035	0.008	49.668	0.001	0.001	0.000	0.000	0.000	0.000
211	A	118	GLU	-1	-0.821	-0.897	46.623	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	119	GLY	0	0.042	0.030	49.002	0.000	0.000	0.000	0.000	0.000	0.000
213	A	120	ASN	0	0.003	-0.026	52.364	0.000	0.000	0.000	0.000	0.000	0.000
214	A	121	LEU	0	-0.003	0.007	46.159	0.000	0.000	0.000	0.000	0.000	0.000
215	A	122	LEU	0	-0.037	-0.032	46.808	0.000	0.000	0.000	0.000	0.000	0.000
216	A	123	ASN	0	0.020	0.004	50.274	0.001	0.001	0.000	0.000	0.000	0.000
217	A	124	ALA	0	0.013	0.030	52.355	0.000	0.000	0.000	0.000	0.000	0.000
218	A	125	ILE	0	-0.005	-0.009	46.468	0.000	0.000	0.000	0.000	0.000	0.000
219	A	126	ALA	0	-0.030	-0.011	50.535	0.000	0.000	0.000	0.000	0.000	0.000
220	A	127	LYS	1	0.910	0.951	52.639	0.004	0.004	0.000	0.000	0.000	0.000
221	A	128	GLN	0	-0.040	-0.027	52.985	0.000	0.000	0.000	0.000	0.000	0.000
222	A	129	PRO	0	-0.042	-0.009	48.176	0.000	0.000	0.000	0.000	0.000	0.000
223	A	130	VAL	0	0.009	0.016	48.225	0.000	0.000	0.000	0.000	0.000	0.000
224	A	131	SER	0	-0.050	-0.019	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	132	VAL	0	0.004	-0.002	43.327	0.001	0.001	0.000	0.000	0.000	0.000
226	A	133	VAL	0	0.017	0.008	43.358	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	134	VAL	0	0.005	-0.006	37.762	0.002	0.002	0.000	0.000	0.000	0.000
228	A	135	GLU	-1	-0.778	-0.857	35.672	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	136	SER	0	-0.081	-0.080	34.547	0.000	0.000	0.000	0.000	0.000	0.000
230	A	137	LYN	0	0.072	0.048	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	138	GLY	0	0.020	0.026	30.368	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	139	ARG	1	0.859	0.897	19.302	0.138	0.138	0.000	0.000	0.000	0.000
233	A	140	PRO	0	-0.023	-0.025	26.009	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	141	PHE	0	0.021	0.015	27.145	0.004	0.004	0.000	0.000	0.000	0.000
235	A	142	GLN	0	-0.004	0.010	24.269	0.005	0.005	0.000	0.000	0.000	0.000
236	A	143	LEU	0	0.024	0.012	21.432	0.002	0.002	0.000	0.000	0.000	0.000
237	A	144	TYR	0	0.001	0.002	24.665	0.005	0.005	0.000	0.000	0.000	0.000
238	A	145	LYS	1	0.804	0.883	24.565	0.024	0.024	0.000	0.000	0.000	0.000
239	A	146	GLY	0	-0.005	-0.008	26.980	0.004	0.004	0.000	0.000	0.000	0.000
240	A	147	GLY	0	0.051	0.028	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	148	ILE	0	-0.063	-0.025	31.161	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	149	PHE	0	0.021	0.016	29.359	0.000	0.000	0.000	0.000	0.000	0.000
243	A	150	GLU	-1	-0.751	-0.867	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	151	GLY	0	0.038	0.054	32.354	0.001	0.001	0.000	0.000	0.000	0.000
245	A	152	PRO	0	0.015	0.014	28.448	0.002	0.002	0.000	0.000	0.000	0.000
246	A	153	CYS	0	-0.083	-0.051	31.304	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	154	GLY	0	0.032	0.025	34.086	0.002	0.002	0.000	0.000	0.000	0.000
248	A	155	THR	0	-0.014	-0.022	37.411	0.002	0.002	0.000	0.000	0.000	0.000
249	A	156	LYS	1	0.806	0.883	35.982	0.043	0.043	0.000	0.000	0.000	0.000
250	A	157	VAL	0	-0.029	-0.017	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	158	ASP	-1	-0.741	-0.845	36.972	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	159	GLY	0	0.078	0.044	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	160	ALA	0	-0.011	-0.030	40.553	0.002	0.002	0.000	0.000	0.000	0.000
254	A	161	VAL	0	-0.042	-0.016	38.908	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	162	THR	0	0.018	0.004	42.361	0.001	0.001	0.000	0.000	0.000	0.000
256	A	163	ALA	0	0.041	0.030	43.095	0.000	0.000	0.000	0.000	0.000	0.000
257	A	164	VAL	0	-0.020	-0.021	42.566	0.001	0.001	0.000	0.000	0.000	0.000
258	A	165	GLY	0	0.010	-0.014	44.660	0.002	0.002	0.000	0.000	0.000	0.000
259	A	166	TYR	0	-0.026	-0.015	43.503	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	167	GLY	0	0.022	0.011	43.039	0.001	0.001	0.000	0.000	0.000	0.000
261	A	168	LYS	1	0.867	0.926	41.880	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	169	SER	0	-0.055	-0.047	37.599	0.001	0.001	0.000	0.000	0.000	0.000
263	A	170	GLY	0	0.028	0.020	38.592	0.000	0.000	0.000	0.000	0.000	0.000
264	A	171	GLY	0	0.041	0.029	40.029	0.001	0.001	0.000	0.000	0.000	0.000
265	A	172	LYS	1	0.826	0.909	33.600	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	173	GLY	0	0.039	0.014	39.624	0.001	0.001	0.000	0.000	0.000	0.000
267	A	174	TYR	0	-0.039	-0.025	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	175	ILE	0	0.079	0.038	40.581	0.001	0.001	0.000	0.000	0.000	0.000
269	A	176	LEU	0	-0.060	-0.033	38.834	0.000	0.000	0.000	0.000	0.000	0.000
270	A	177	ILE	0	0.012	0.001	38.425	0.000	0.000	0.000	0.000	0.000	0.000
271	A	178	LYS	1	0.849	0.915	38.569	0.016	0.016	0.000	0.000	0.000	0.000
272	A	179	ASN	0	0.037	0.016	34.401	0.000	0.000	0.000	0.000	0.000	0.000
273	A	180	SER	0	-0.011	-0.012	37.873	0.002	0.002	0.000	0.000	0.000	0.000
274	A	181	TRP	0	0.032	0.017	32.023	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	182	GLY	0	0.009	0.008	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	183	THR	0	-0.034	-0.033	33.258	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	184	ALA	0	0.048	0.036	28.311	0.003	0.003	0.000	0.000	0.000	0.000
278	A	185	TRP	0	0.012	0.018	28.130	0.002	0.002	0.000	0.000	0.000	0.000
279	A	186	GLY	0	0.047	0.028	29.155	0.004	0.004	0.000	0.000	0.000	0.000
280	A	187	GLU	-1	-0.768	-0.825	29.991	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	188	LYS	1	0.894	0.931	31.535	0.004	0.004	0.000	0.000	0.000	0.000
282	A	189	GLY	0	0.043	0.023	32.932	0.001	0.001	0.000	0.000	0.000	0.000
283	A	190	TYR	0	-0.078	-0.036	34.688	0.000	0.000	0.000	0.000	0.000	0.000
284	A	191	ILE	0	0.043	0.019	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	192	ARG	1	0.786	0.873	33.361	0.001	0.001	0.000	0.000	0.000	0.000
286	A	193	ILE	0	0.034	0.023	35.092	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	194	LYS	1	0.884	0.935	35.743	0.008	0.008	0.000	0.000	0.000	0.000
288	A	195	ARG	1	0.788	0.880	38.257	0.001	0.001	0.000	0.000	0.000	0.000
289	A	196	ALA	0	-0.051	-0.037	41.501	0.001	0.001	0.000	0.000	0.000	0.000
290	A	197	PRO	0	0.006	0.004	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	198	GLY	0	0.034	0.023	46.431	0.000	0.000	0.000	0.000	0.000	0.000
292	A	199	ASN	0	0.041	0.024	48.759	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	200	SER	0	0.014	0.006	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	201	PRO	0	0.041	-0.001	43.927	0.000	0.000	0.000	0.000	0.000	0.000
295	A	202	GLY	0	0.030	0.039	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	203	VAL	0	0.003	-0.017	36.494	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	205	GLY	0	0.065	0.018	38.228	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	206	LEU	0	-0.053	-0.005	40.468	0.001	0.001	0.000	0.000	0.000	0.000
299	A	207	TYR	0	0.041	0.009	42.796	0.001	0.001	0.000	0.000	0.000	0.000
300	A	208	LYS	1	0.882	0.952	44.144	0.025	0.025	0.000	0.000	0.000	0.000
301	A	209	SER	0	0.037	0.004	47.447	0.000	0.000	0.000	0.000	0.000	0.000
302	A	210	SER	0	-0.030	-0.019	47.793	0.000	0.000	0.000	0.000	0.000	0.000
303	A	211	TYR	0	0.020	0.025	49.914	0.001	0.001	0.000	0.000	0.000	0.000
304	A	212	TYR	0	-0.076	-0.062	51.435	0.000	0.000	0.000	0.000	0.000	0.000
305	A	213	PRO	0	0.018	0.022	53.572	0.000	0.000	0.000	0.000	0.000	0.000
306	A	214	THR	0	0.048	0.018	56.583	0.001	0.001	0.000	0.000	0.000	0.000
307	A	215	LYS	1	0.844	0.934	59.712	0.009	0.009	0.000	0.000	0.000	0.000
308	A	216	ASN	0	0.066	0.041	61.725	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)