FMO DATABASE

FMODB ID: 22Q4R

Calculation Name: 1ZKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N1P6

Base Structure: X-ray

Registration Date: 2023-06-20

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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5436899.218364
FMO2-HF: Nuclear repulsion	5301525.708356
FMO2-HF: Total energy	-135373.510008
FMO2-MP2: Total energy	-135772.047328

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
0.283	1.822	-0.008	-0.542	-0.989	0.002

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	4	GLN	0	0.010	0.006	3.807	-0.603	0.762	-0.006	-0.537	-0.822	0.002
4	A	5	THR	0	-0.046	-0.038	6.349	0.526	0.526	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.079	0.036	6.872	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.022	8.420	0.047	0.047	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.005	0.006	7.515	0.069	0.069	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.026	-0.026	5.115	0.051	0.051	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.838	-0.889	7.501	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.011	-0.003	11.178	0.106	0.106	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.859	0.903	4.597	2.027	2.129	-0.001	-0.003	-0.098	0.000
12	A	13	ARG	1	0.804	0.879	9.904	0.380	0.380	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.007	-0.018	11.735	0.089	0.089	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.006	0.024	12.233	0.041	0.041	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.901	0.952	7.636	0.373	0.373	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.064	-0.022	13.888	0.046	0.046	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.029	-0.016	16.931	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.006	0.021	17.415	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.015	-0.022	17.206	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.001	0.026	15.501	0.014	0.014	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.004	0.008	18.495	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.020	0.002	19.994	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.004	0.001	20.922	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.852	0.907	20.015	0.254	0.254	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.050	-0.007	13.419	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.003	0.036	17.994	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.822	-0.893	20.389	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.040	-0.018	16.594	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.070	-0.042	16.004	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.013	0.011	17.575	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.021	-0.002	20.732	0.018	0.018	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.003	0.019	15.810	0.031	0.031	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.008	-0.026	19.012	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.932	-0.966	15.408	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.035	-0.028	12.798	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.013	0.008	15.343	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.041	-0.029	18.099	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.018	0.008	19.188	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.061	-0.007	19.613	0.023	0.023	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.069	-0.024	16.900	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.826	0.899	17.060	0.331	0.331	0.000	0.000	0.000	0.000
42	A	51	PHE	0	-0.023	-0.032	29.773	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	52	THR	0	-0.013	-0.017	29.216	0.010	0.010	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.073	0.049	31.769	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.045	0.011	34.138	0.005	0.005	0.000	0.000	0.000	0.000
46	A	55	PRO	0	-0.023	-0.018	36.712	0.006	0.006	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.813	-0.855	33.789	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.063	-0.005	35.247	0.004	0.004	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.005	-0.018	38.251	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.016	0.010	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.056	-0.029	44.210	0.003	0.003	0.000	0.000	0.000	0.000
52	A	61	PHE	0	0.042	0.023	39.979	0.002	0.002	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.091	0.031	43.463	0.001	0.001	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.781	-0.839	44.315	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.006	0.001	47.359	0.003	0.003	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.049	0.033	42.599	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.019	0.020	47.046	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.040	-0.033	49.081	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	TRP	0	0.014	0.012	47.810	0.001	0.001	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.023	0.003	48.395	0.001	0.001	0.000	0.000	0.000	0.000
61	A	70	ALA	0	-0.016	-0.007	50.834	0.002	0.002	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.079	-0.051	53.318	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.069	0.029	50.657	0.001	0.001	0.000	0.000	0.000	0.000
64	A	73	TRP	0	-0.040	-0.023	54.002	0.001	0.001	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.841	0.889	55.745	0.043	0.043	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.005	0.022	56.106	0.001	0.001	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.067	-0.044	55.340	0.000	0.000	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.958	-0.979	57.499	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.872	-0.912	58.919	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.000	0.020	55.878	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	GLN	0	0.005	-0.015	58.070	0.000	0.000	0.000	0.000	0.000	0.000
72	A	81	THR	0	-0.059	-0.028	53.572	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.013	0.006	51.467	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.837	0.919	47.922	0.050	0.050	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.015	0.009	45.887	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.009	-0.016	41.645	0.000	0.000	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.842	-0.934	38.602	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.018	-0.007	35.262	0.001	0.001	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.027	0.026	33.708	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	89	PRO	0	-0.010	0.005	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.052	0.042	32.221	0.002	0.002	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.845	0.898	32.371	0.102	0.102	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.012	-0.002	34.796	0.007	0.007	0.000	0.000	0.000	0.000
84	A	93	THR	0	-0.070	-0.072	36.849	0.007	0.007	0.000	0.000	0.000	0.000
85	A	94	MET	0	0.018	0.023	39.034	0.004	0.004	0.000	0.000	0.000	0.000
86	A	95	MET	0	0.042	0.031	40.882	0.006	0.006	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.003	0.004	42.392	0.005	0.005	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.819	-0.905	43.176	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.000	0.009	45.151	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.003	-0.010	45.824	0.004	0.004	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.704	0.816	46.569	0.062	0.062	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.010	-0.005	49.893	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	LEU	0	0.031	0.013	49.687	0.002	0.002	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.886	0.951	49.799	0.050	0.050	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.062	-0.023	54.601	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.020	-0.003	56.427	0.002	0.002	0.000	0.000	0.000	0.000
97	A	106	PRO	0	-0.001	-0.013	58.103	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.024	0.009	59.215	0.000	0.000	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.074	0.053	54.233	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.013	0.001	51.487	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.036	-0.026	54.611	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	SER	0	-0.021	0.002	56.569	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.047	-0.007	50.589	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.035	-0.028	49.118	0.003	0.003	0.000	0.000	0.000	0.000
105	A	114	VAL	0	-0.004	-0.006	44.179	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	115	HIS	0	-0.023	-0.008	43.578	0.004	0.004	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.012	0.011	38.945	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.007	0.006	35.795	0.002	0.002	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.803	-0.915	31.524	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.055	0.038	28.429	0.006	0.006	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.009	-0.001	26.540	0.013	0.013	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.057	0.027	28.148	0.007	0.007	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.044	0.010	27.383	0.007	0.007	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.054	-0.025	28.998	0.004	0.004	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.845	0.911	31.434	0.088	0.088	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.000	0.005	32.632	0.002	0.002	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.859	0.935	33.586	0.079	0.079	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.015	-0.013	34.041	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	GLN	0	0.007	0.001	37.651	0.005	0.005	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.046	-0.030	37.880	0.003	0.003	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.089	-0.032	39.125	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.012	0.002	41.354	0.002	0.002	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.012	0.021	43.474	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.040	-0.018	44.944	0.002	0.002	0.000	0.000	0.000	0.000
125	A	134	ILE	0	-0.066	-0.021	46.558	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.968	0.981	48.301	0.035	0.035	0.000	0.000	0.000	0.000
127	A	136	ASN	0	-0.002	-0.011	50.143	0.000	0.000	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.033	0.030	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	138	HIS	0	-0.077	-0.033	44.074	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	TRP	0	0.021	0.001	38.443	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.022	0.010	38.980	0.005	0.005	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.797	-0.891	34.938	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.030	-0.046	34.816	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.018	-0.006	37.012	0.005	0.005	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.807	-0.904	38.977	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.886	-0.906	39.157	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.067	-0.021	41.725	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	PRO	0	0.009	0.007	44.250	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.875	-0.932	48.014	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	149	GLY	0	-0.027	-0.010	50.199	0.002	0.002	0.000	0.000	0.000	0.000
141	A	150	PRO	0	0.035	0.020	50.967	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.040	-0.025	47.788	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.004	0.014	48.137	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.013	-0.013	41.964	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.003	0.004	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.018	-0.005	37.664	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.083	-0.066	35.364	0.004	0.004	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.820	-0.922	32.071	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.013	0.014	31.883	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	159	PHE	0	0.038	-0.022	31.762	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.841	-0.903	29.701	-0.196	-0.196	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.014	0.019	26.726	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.054	-0.008	26.715	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	163	PRO	0	-0.026	-0.032	24.626	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.010	0.014	24.363	0.017	0.017	0.000	0.000	0.000	0.000
156	A	165	HIS	1	0.858	0.939	25.152	0.169	0.169	0.000	0.000	0.000	0.000
157	A	166	GLN	0	-0.016	-0.017	23.831	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.002	0.011	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.013	0.002	24.815	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.890	0.980	28.984	0.112	0.112	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.954	0.971	26.531	0.152	0.152	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.854	-0.944	32.134	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	172	THR	0	-0.031	-0.012	31.962	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.035	0.033	34.282	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	TRP	0	-0.005	-0.012	31.743	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	175	HIS	1	0.783	0.898	27.064	0.146	0.146	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.815	-0.921	24.634	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.797	0.881	21.825	0.283	0.283	0.000	0.000	0.000	0.000
169	A	178	VAL	0	-0.026	-0.031	19.403	0.001	0.001	0.000	0.000	0.000	0.000
170	A	179	ILE	0	0.005	0.017	13.913	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.908	-0.971	14.349	-0.282	-0.282	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.066	-0.032	8.017	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.023	0.017	10.156	0.104	0.104	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.007	-0.015	9.301	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.068	-0.057	6.683	0.131	0.131	0.000	0.000	0.000	0.000
176	A	185	GLY	0	-0.061	-0.018	4.793	-0.393	-0.321	-0.001	-0.002	-0.069	0.000
177	A	186	GLU	-1	-0.828	-0.901	5.857	-1.260	-1.260	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.015	0.004	7.940	0.195	0.195	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.009	-0.005	10.847	0.030	0.030	0.000	0.000	0.000	0.000
180	A	189	PHE	0	0.022	0.004	14.260	0.016	0.016	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.032	0.024	17.898	0.010	0.010	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.089	-0.058	19.508	0.012	0.012	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.043	0.033	22.706	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.052	0.030	24.308	0.008	0.008	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.915	-0.963	25.808	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.101	-0.048	28.957	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	196	ILE	0	0.021	-0.009	28.970	0.004	0.004	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.017	-0.010	32.676	0.004	0.004	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.015	0.027	36.169	0.002	0.002	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.013	0.003	32.450	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.799	-0.921	36.534	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.036	-0.005	39.082	0.003	0.003	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.015	-0.008	35.705	0.004	0.004	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.028	0.014	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	204	PRO	0	0.031	0.012	38.961	0.006	0.006	0.000	0.000	0.000	0.000
196	A	205	PRO	0	-0.008	-0.034	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.031	0.020	41.339	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.077	0.049	37.509	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.873	0.947	38.381	0.081	0.081	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.066	-0.031	40.132	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	SER	0	-0.036	-0.027	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	PRO	0	-0.009	-0.001	35.577	0.002	0.002	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.024	-0.010	32.935	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	213	GLY	0	-0.039	-0.015	29.418	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.023	0.009	29.722	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.026	0.000	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.030	0.017	29.901	0.005	0.005	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.751	-0.846	27.601	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	218	TRP	0	-0.006	-0.002	30.199	0.012	0.012	0.000	0.000	0.000	0.000
210	A	219	ARG	1	0.836	0.888	28.522	0.173	0.173	0.000	0.000	0.000	0.000
211	A	220	PRO	0	-0.023	-0.010	30.611	0.007	0.007	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.847	-0.927	33.798	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.034	-0.021	34.435	0.007	0.007	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.867	-0.944	33.686	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.030	0.016	36.981	0.005	0.005	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.021	0.019	39.542	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.845	0.930	36.619	0.102	0.102	0.000	0.000	0.000	0.000
218	A	227	ILE	0	-0.018	-0.016	38.719	0.005	0.005	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.008	-0.005	42.776	0.004	0.004	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.024	-0.027	44.859	0.005	0.005	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.846	0.930	45.014	0.067	0.067	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.029	-0.002	46.992	0.003	0.003	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.762	0.867	48.567	0.065	0.065	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.865	-0.904	50.054	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	234	GLN	0	-0.003	-0.019	48.770	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.044	0.036	52.272	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.022	-0.018	51.267	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ALA	0	-0.008	-0.027	49.110	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	ALA	0	-0.012	0.004	43.555	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.053	-0.023	43.764	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.008	-0.003	38.248	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.013	-0.009	38.497	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	ASP	-1	-0.713	-0.881	33.500	-0.153	-0.153	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.025	0.026	32.097	0.005	0.005	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.035	0.010	33.620	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.058	-0.020	33.253	0.009	0.009	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.000	-0.018	37.775	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	ARG	1	0.927	0.969	40.402	0.096	0.096	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.035	-0.048	37.972	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.919	-0.953	36.655	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	250	VAL	0	-0.100	-0.052	33.327	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	251	GLY	0	-0.013	-0.015	30.840	0.003	0.003	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.851	-0.901	24.026	-0.279	-0.279	0.000	0.000	0.000	0.000
244	A	253	THR	0	-0.062	-0.064	27.428	0.000	0.000	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.002	-0.002	19.151	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.024	-0.019	21.920	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.040	0.028	18.982	0.006	0.006	0.000	0.000	0.000	0.000
248	A	257	ILE	0	-0.029	-0.022	21.128	0.017	0.017	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.034	-0.008	21.273	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	259	SER	0	-0.024	-0.039	22.821	0.013	0.013	0.000	0.000	0.000	0.000
251	A	260	HIS	0	-0.021	-0.009	25.054	0.008	0.008	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.024	-0.005	23.424	0.008	0.008	0.000	0.000	0.000	0.000
253	A	262	TYR	0	0.035	0.030	24.247	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.023	-0.019	18.769	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.813	-0.905	15.543	-0.584	-0.584	0.000	0.000	0.000	0.000
256	A	265	PRO	0	0.009	0.007	16.899	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.023	0.002	13.249	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	267	GLN	0	-0.049	-0.013	11.602	-0.292	-0.292	0.000	0.000	0.000	0.000
259	A	268	HIS	0	-0.053	-0.042	10.360	0.029	0.029	0.000	0.000	0.000	0.000
260	A	269	PRO	0	0.077	0.038	10.385	0.132	0.132	0.000	0.000	0.000	0.000
261	A	270	GLY	0	0.059	0.038	12.471	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.848	0.922	11.831	0.711	0.711	0.000	0.000	0.000	0.000
263	A	272	ALA	0	0.016	-0.003	15.566	0.038	0.038	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.743	-0.848	18.245	-0.261	-0.261	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.046	-0.027	18.187	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.010	-0.025	22.303	0.022	0.022	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.029	0.003	24.973	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	277	HIS	0	0.029	0.027	27.579	0.019	0.019	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.012	0.026	31.288	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.750	-0.860	33.763	-0.115	-0.115	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.001	-0.030	36.192	0.004	0.004	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.831	-0.882	39.497	-0.089	-0.089	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.022	-0.029	37.566	0.005	0.005	0.000	0.000	0.000	0.000
274	A	283	LEU	0	0.001	0.009	36.603	0.003	0.003	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.015	0.009	40.321	0.004	0.004	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.852	0.919	39.519	0.102	0.102	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.027	0.029	40.761	0.004	0.004	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.004	0.006	42.910	0.004	0.004	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.817	-0.914	45.296	-0.063	-0.063	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.140	-0.072	45.046	0.003	0.003	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.051	-0.024	45.169	0.003	0.003	0.000	0.000	0.000	0.000
282	A	291	GLY	0	-0.002	-0.003	48.380	0.002	0.002	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.036	-0.005	47.797	0.002	0.002	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.806	0.893	49.956	0.054	0.054	0.000	0.000	0.000	0.000
285	A	294	ALA	0	-0.011	-0.006	46.805	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	HIS	0	-0.003	0.006	47.810	0.003	0.003	0.000	0.000	0.000	0.000
287	A	296	GLY	0	0.016	0.038	47.383	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.010	-0.023	43.227	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.008	-0.014	44.891	0.002	0.002	0.000	0.000	0.000	0.000
290	A	299	THR	0	0.017	0.002	42.713	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	300	GLN	0	0.034	0.005	39.317	0.002	0.002	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.021	-0.007	42.980	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.061	-0.022	45.082	0.004	0.004	0.000	0.000	0.000	0.000
294	A	303	PHE	0	0.033	0.018	45.472	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.028	-0.002	43.260	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.918	0.962	47.706	0.077	0.077	0.000	0.000	0.000	0.000
297	A	306	ARG	1	0.783	0.886	50.425	0.066	0.066	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.032	-0.001	48.573	0.003	0.003	0.000	0.000	0.000	0.000
299	A	308	GLY	0	-0.003	0.009	52.282	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.013	-0.019	45.743	0.002	0.002	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.877	-0.953	50.282	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.020	0.007	51.852	0.001	0.001	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.851	0.914	50.431	0.057	0.057	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.070	0.013	49.117	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	LEU	0	0.024	0.009	50.683	0.001	0.001	0.000	0.000	0.000	0.000
306	A	315	SER	0	-0.092	-0.046	53.830	0.003	0.003	0.000	0.000	0.000	0.000
307	A	316	LEU	0	-0.045	-0.028	48.929	0.002	0.002	0.000	0.000	0.000	0.000
308	A	317	MET	0	-0.021	0.000	49.924	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	ALA	0	-0.037	-0.010	52.169	0.001	0.001	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.903	0.945	54.842	0.042	0.042	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.012	0.038	50.167	0.001	0.001	0.000	0.000	0.000	0.000
312	A	321	THR	0	-0.002	-0.007	49.077	0.001	0.001	0.000	0.000	0.000	0.000
313	A	322	PRO	0	0.055	0.000	50.263	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	323	GLN	0	-0.040	-0.012	43.467	0.001	0.001	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.049	0.031	45.623	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	325	SER	0	-0.030	-0.018	46.663	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.909	-0.947	44.401	-0.064	-0.064	0.000	0.000	0.000	0.000
318	A	327	ASP	-1	-0.857	-0.941	42.404	-0.072	-0.072	0.000	0.000	0.000	0.000
319	A	328	ILE	0	-0.062	-0.033	43.248	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.044	0.013	45.570	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.006	0.004	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	331	ALA	0	-0.009	-0.007	41.046	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.027	0.014	42.121	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.047	-0.022	42.748	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	334	ARG	1	0.954	0.978	34.258	0.112	0.112	0.000	0.000	0.000	0.000
326	A	335	LEU	0	0.025	0.020	39.350	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	336	THR	0	-0.045	-0.027	41.417	0.000	0.000	0.000	0.000	0.000	0.000
328	A	337	GLY	0	-0.006	0.001	42.780	0.003	0.003	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.884	-0.924	40.443	-0.099	-0.099	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.042	0.024	38.471	0.004	0.004	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.912	0.927	36.236	0.095	0.095	0.000	0.000	0.000	0.000
332	A	341	GLY	0	0.040	0.024	34.324	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.060	-0.003	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	MET	0	0.030	0.009	33.659	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	344	GLY	0	-0.021	0.017	37.824	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	SER	0	-0.003	-0.041	40.473	0.004	0.004	0.000	0.000	0.000	0.000
337	A	346	MET	0	-0.041	0.000	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.051	0.017	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.748	0.876	37.895	0.125	0.125	0.000	0.000	0.000	0.000
340	A	349	VAL	0	0.018	0.005	40.014	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.001	0.007	41.550	0.003	0.003	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.022	0.021	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.021	-0.013	44.114	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	SER	0	-0.002	-0.012	47.078	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	ASP	-1	-0.773	-0.870	50.266	-0.052	-0.052	0.000	0.000	0.000	0.000
346	A	355	PRO	0	0.035	0.014	52.708	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	LYS	1	0.880	0.958	54.765	0.048	0.048	0.000	0.000	0.000	0.000
348	A	357	ILE	0	-0.113	-0.054	53.828	0.002	0.002	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.818	-0.910	55.295	-0.050	-0.050	0.000	0.000	0.000	0.000
350	A	359	THR	0	-0.061	-0.027	55.057	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	360	LEU	0	0.002	0.010	49.894	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.029	0.001	53.407	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	ALA	0	-0.059	-0.044	50.837	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	363	LEU	0	-0.082	-0.037	47.055	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	364	SER	0	0.008	-0.024	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.851	-0.907	53.545	-0.056	-0.056	0.000	0.000	0.000	0.000
357	A	366	ASP	-1	-0.851	-0.887	54.399	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)