FMO DATABASE

FMODB ID: 2N7LR

Calculation Name: 1ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0K3

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5174947.741184
FMO2-HF: Nuclear repulsion	5043123.334732
FMO2-HF: Total energy	-131824.406452
FMO2-MP2: Total energy	-132211.856105

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-20.976	-19.095	7.194	-3.667	-5.406	0.034

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	6	PHE	0	0.020	0.008	3.806	-2.286	-0.769	-0.016	-0.688	-0.812	0.001
4	A	7	THR	0	-0.037	-0.015	6.199	0.652	0.652	0.000	0.000	0.000	0.000
5	A	8	PHE	0	-0.018	-0.013	8.355	0.017	0.017	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.050	0.035	10.284	0.118	0.118	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.037	-0.029	14.177	0.025	0.025	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.018	0.009	17.704	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.018	0.004	20.349	0.021	0.021	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.014	-0.011	23.928	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.843	-0.932	26.553	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.021	-0.015	22.766	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.012	0.002	23.041	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	17	MET	0	0.004	0.005	26.040	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.876	-0.933	27.651	-0.177	-0.177	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.003	0.003	25.364	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.037	-0.030	27.376	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.025	0.002	29.857	0.014	0.014	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.947	-0.988	28.738	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.067	-0.040	26.613	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.059	-0.032	31.559	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.025	-0.002	29.423	0.010	0.010	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.816	0.889	33.621	0.095	0.095	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.004	-0.003	32.675	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.820	-0.927	35.406	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.094	-0.024	37.579	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.030	-0.011	34.720	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.054	0.034	28.328	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.006	-0.005	29.867	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.020	-0.009	25.993	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.022	0.000	25.776	0.016	0.016	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.054	-0.034	23.608	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.036	0.018	19.896	0.014	0.014	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.019	-0.007	16.130	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.709	-0.817	11.879	-0.254	-0.254	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.022	0.011	14.531	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.981	0.993	17.006	0.198	0.198	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.011	0.007	19.833	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.006	-0.003	22.608	0.027	0.027	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.027	0.010	26.574	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.017	-0.025	29.513	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.045	-0.025	32.959	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.769	-0.877	36.026	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.744	-0.837	38.008	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.865	-0.971	40.637	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.671	0.834	40.042	0.050	0.050	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.945	0.992	37.146	0.068	0.068	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.819	0.897	34.245	0.041	0.041	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.057	0.039	31.392	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.003	-0.011	26.794	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.019	0.027	24.470	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.825	0.920	19.026	0.197	0.197	0.000	0.000	0.000	0.000
53	A	56	PHE	0	0.030	-0.002	19.047	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.028	-0.019	15.574	0.016	0.016	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.745	0.861	10.380	0.413	0.413	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.017	0.000	11.675	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.932	-0.985	6.844	-1.991	-1.991	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.735	0.882	7.544	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.058	-0.022	9.431	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.014	-0.019	12.141	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.068	0.017	14.095	0.086	0.086	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.871	-0.937	17.266	-0.519	-0.519	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.000	-0.006	11.747	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.009	0.001	15.793	0.066	0.066	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.006	-0.012	18.719	0.057	0.057	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.694	-0.839	18.898	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.831	-0.902	18.795	-0.241	-0.241	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.008	0.018	21.765	0.035	0.035	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.004	0.021	24.359	0.017	0.017	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.029	-0.022	23.032	0.016	0.016	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.032	0.005	25.189	0.017	0.017	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.015	0.007	26.924	0.015	0.015	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.020	-0.010	29.196	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.036	0.001	26.950	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.038	-0.008	30.736	0.009	0.009	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.087	-0.047	33.095	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.814	-0.857	33.447	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.883	-0.934	35.823	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.045	0.022	30.651	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.040	-0.017	32.465	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.039	0.043	27.898	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.034	-0.018	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.017	0.014	27.894	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.041	-0.017	25.414	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.014	-0.022	28.012	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.015	-0.008	29.471	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.013	-0.019	29.404	0.010	0.010	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.055	-0.028	31.929	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.041	0.017	31.764	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	93	GLN	0	-0.009	0.011	26.213	0.012	0.012	0.000	0.000	0.000	0.000
91	A	94	THR	0	0.011	-0.018	25.431	0.010	0.010	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.067	-0.023	19.424	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.019	0.022	23.673	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.001	-0.018	19.649	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.020	0.039	22.259	0.006	0.006	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.029	-0.011	20.904	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.010	-0.005	17.199	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.032	-0.022	15.960	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	102	TYR	0	0.082	0.047	15.346	0.032	0.032	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.048	-0.056	19.181	0.006	0.006	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.025	0.029	21.558	0.004	0.004	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.028	0.013	24.344	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.021	0.016	23.281	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.023	0.002	28.813	0.007	0.007	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.023	0.001	31.231	0.009	0.009	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.044	0.030	30.545	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.039	-0.018	32.621	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.004	-0.010	34.082	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.806	0.896	34.880	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLN	0	0.036	0.005	32.840	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.031	0.025	31.051	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.924	-0.958	33.086	0.036	0.036	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.000	-0.011	31.942	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.919	-0.953	34.080	0.068	0.068	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.034	-0.021	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.067	0.014	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.911	-0.936	39.546	0.014	0.014	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.032	-0.037	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.008	0.009	33.834	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.862	-0.920	35.467	0.021	0.021	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.034	-0.011	37.382	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.043	-0.034	31.154	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.039	0.006	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.846	0.908	34.006	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.047	-0.045	33.295	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.007	0.001	27.590	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.077	0.046	30.750	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.758	0.895	33.377	0.030	0.030	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.059	-0.018	27.102	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.006	-0.002	25.913	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.013	0.021	29.474	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.059	-0.060	29.481	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.038	-0.020	27.084	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.952	0.971	26.835	0.013	0.013	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.734	0.863	29.078	0.069	0.069	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.054	-0.033	26.468	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.014	0.007	22.684	0.003	0.003	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.074	-0.028	19.035	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.056	-0.039	19.969	0.019	0.019	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.016	-0.019	16.220	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.719	0.869	14.604	0.219	0.219	0.000	0.000	0.000	0.000
142	A	145	PRO	0	0.010	0.011	11.328	0.029	0.029	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.004	-0.002	13.897	0.031	0.031	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.055	-0.030	15.028	0.024	0.024	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.082	0.042	14.644	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.035	-0.001	13.866	0.069	0.069	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.039	-0.016	8.838	0.196	0.196	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.753	-0.862	8.114	0.263	0.263	0.000	0.000	0.000	0.000
149	A	152	TYR	0	0.021	-0.001	8.814	0.325	0.325	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.013	0.007	11.480	0.127	0.127	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.029	-0.011	10.553	0.214	0.214	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.839	-0.907	4.564	0.663	0.736	-0.001	-0.005	-0.066	0.000
153	A	156	PRO	0	0.011	0.008	6.251	1.100	1.100	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.770	0.873	7.511	-0.748	-0.748	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.936	0.955	6.729	-1.083	-1.083	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.024	0.007	2.640	-0.894	-0.258	0.279	-0.241	-0.674	0.000
157	A	160	PHE	0	-0.009	-0.043	5.742	-0.604	-0.604	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.809	-0.871	9.301	0.678	0.678	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.922	-0.944	7.384	1.022	1.022	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.024	-0.010	8.012	0.076	0.076	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.045	-0.021	9.027	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.029	-0.027	10.864	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.019	0.012	11.594	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.016	0.007	14.453	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.013	-0.001	17.930	0.011	0.011	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.062	-0.030	18.764	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.082	0.041	18.504	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.860	0.928	11.590	-1.102	-1.102	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.005	0.006	17.357	0.027	0.027	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.027	0.008	19.441	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.055	0.031	13.126	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.008	-0.012	12.740	0.022	0.022	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.788	0.886	16.505	-0.355	-0.355	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.012	0.001	19.824	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.026	-0.022	13.584	0.018	0.018	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.827	-0.888	16.048	0.655	0.655	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.819	-0.906	17.929	0.303	0.303	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.007	0.012	17.638	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.023	-0.027	14.332	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.011	0.004	17.740	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.009	0.009	20.897	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.017	0.008	17.927	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.068	-0.059	18.178	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.057	-0.019	20.757	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	188	HIS	0	-0.031	-0.009	23.690	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.098	-0.049	19.433	0.009	0.009	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.865	0.906	22.843	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.898	-0.936	20.643	0.095	0.095	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.908	-0.945	24.429	0.038	0.038	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.016	0.008	21.305	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.024	0.019	26.734	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.037	-0.018	22.534	0.007	0.007	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.042	-0.016	23.776	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.847	0.941	22.298	0.135	0.135	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.046	-0.008	20.806	0.011	0.011	0.000	0.000	0.000	0.000
196	A	199	HIS	0	0.000	-0.030	21.601	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.053	-0.022	18.777	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.840	-0.908	18.115	0.157	0.157	0.000	0.000	0.000	0.000
199	A	202	CYS	0	-0.006	0.025	20.047	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.033	0.007	21.332	0.019	0.019	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.039	0.005	25.283	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.010	0.002	25.102	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.104	-0.042	20.768	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.033	0.000	25.251	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.021	-0.011	28.815	0.005	0.005	0.000	0.000	0.000	0.000
206	A	209	TRP	0	0.073	0.023	31.842	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.814	0.886	35.539	0.032	0.032	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.906	-0.932	38.401	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.096	0.052	38.276	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.030	0.003	33.024	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.060	-0.041	32.135	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.034	0.018	26.960	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.035	-0.028	25.643	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.839	-0.935	20.197	-0.118	-0.118	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.069	0.037	21.208	0.016	0.016	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.754	-0.852	15.485	-0.337	-0.337	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.773	-0.878	13.952	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.022	0.011	16.454	0.020	0.020	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.756	0.864	10.750	-0.050	-0.050	0.000	0.000	0.000	0.000
220	A	223	ASN	0	-0.007	-0.002	17.590	0.018	0.018	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.039	0.007	18.560	0.019	0.019	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.025	0.031	20.792	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.110	0.053	23.895	0.008	0.008	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.052	0.010	24.531	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	GLN	0	-0.081	-0.017	19.672	0.044	0.044	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.778	-0.878	22.910	0.023	0.023	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.034	-0.007	24.920	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.021	-0.013	20.521	0.015	0.015	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.132	-0.055	20.813	0.019	0.019	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.015	-0.003	25.521	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.028	0.006	28.933	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.001	-0.005	29.998	0.010	0.010	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.046	0.035	32.405	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.858	-0.915	34.455	0.101	0.101	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.897	0.920	35.741	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.006	-0.015	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.883	-0.934	37.338	0.061	0.061	0.000	0.000	0.000	0.000
238	A	241	GLN	0	-0.019	-0.019	31.559	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.783	0.871	35.450	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	243	MET	0	0.025	0.013	37.745	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.050	0.037	34.506	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.011	0.017	31.876	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.843	-0.906	34.960	0.047	0.047	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.018	-0.022	38.257	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.037	-0.029	31.943	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.021	-0.017	33.727	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.902	-0.933	36.128	0.018	0.018	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.023	-0.004	37.579	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	TYR	0	-0.072	-0.060	29.873	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.853	-0.953	35.733	0.012	0.012	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.884	-0.888	37.796	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	255	PHE	0	-0.104	-0.066	36.153	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.080	-0.057	33.169	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.932	-0.932	35.228	0.011	0.011	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.028	-0.043	29.616	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.856	-0.919	31.377	0.041	0.041	0.000	0.000	0.000	0.000
257	A	260	THR	0	0.035	-0.003	31.955	0.007	0.007	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.020	0.013	32.177	0.010	0.010	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.853	-0.950	27.439	0.059	0.059	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.008	-0.002	27.692	0.014	0.014	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.034	-0.010	29.022	0.012	0.012	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.032	-0.015	23.862	0.016	0.016	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.007	0.001	23.519	0.021	0.021	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.771	-0.874	23.450	0.233	0.233	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.011	0.001	21.529	0.036	0.036	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.023	0.019	19.129	0.048	0.048	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.839	0.928	18.752	-0.173	-0.173	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.023	0.009	18.936	0.050	0.050	0.000	0.000	0.000	0.000
269	A	272	MET	0	-0.035	-0.021	15.393	0.092	0.092	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.809	0.886	14.331	-0.106	-0.106	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.038	-0.021	14.980	0.062	0.062	0.000	0.000	0.000	0.000
272	A	275	VAL	0	-0.020	-0.012	11.718	0.087	0.087	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.013	-0.016	7.938	0.301	0.301	0.000	0.000	0.000	0.000
274	A	277	TYR	0	0.005	-0.002	9.900	0.239	0.239	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.006	0.003	11.395	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	279	ALA	0	0.025	0.007	5.967	0.122	0.122	0.000	0.000	0.000	0.000
277	A	280	TRP	0	-0.054	-0.022	7.067	0.340	0.340	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.005	0.001	8.806	-0.206	-0.206	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.046	-0.011	7.493	-0.136	-0.136	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.840	0.894	2.087	-17.019	-17.364	6.932	-2.733	-3.854	0.033
281	A	284	ARG	1	0.820	0.890	6.267	-0.958	-0.958	0.000	0.000	0.000	0.000
282	A	285	TRP	0	0.011	0.001	9.187	-0.115	-0.115	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.021	-0.007	9.955	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.811	-0.891	11.676	-0.259	-0.259	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.003	-0.010	13.865	0.090	0.090	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.013	-0.007	17.167	0.045	0.045	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.039	0.015	12.856	0.021	0.021	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.018	0.020	14.947	0.030	0.030	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.896	0.954	17.460	-0.094	-0.094	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.078	-0.052	19.312	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.008	0.015	15.946	0.009	0.009	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.026	0.016	17.933	0.055	0.055	0.000	0.000	0.000	0.000
293	A	296	TRP	0	0.032	0.001	17.753	0.028	0.028	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.050	-0.002	13.077	0.020	0.020	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.018	0.013	15.986	0.056	0.056	0.000	0.000	0.000	0.000
296	A	299	GLY	0	-0.027	-0.002	17.666	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.893	-0.962	19.705	0.372	0.372	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.813	-0.891	21.645	0.291	0.291	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.008	-0.010	15.470	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	303	TRP	0	0.063	0.011	12.130	0.029	0.029	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.039	0.010	19.103	0.011	0.011	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.858	0.896	22.528	-0.299	-0.299	0.000	0.000	0.000	0.000
303	A	306	GLN	0	0.008	0.027	16.650	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	307	THR	0	0.002	-0.016	20.021	0.016	0.016	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.022	-0.011	20.894	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	309	THR	0	-0.004	-0.012	21.063	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.005	-0.010	14.861	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.002	-0.007	20.855	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.871	-0.928	23.968	0.209	0.209	0.000	0.000	0.000	0.000
310	A	313	GLN	0	-0.013	-0.015	21.778	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.040	0.017	23.162	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.807	0.896	24.614	-0.256	-0.256	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.035	0.001	26.538	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.017	0.000	22.416	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.088	-0.051	27.061	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.920	-0.947	29.999	0.118	0.118	0.000	0.000	0.000	0.000
317	A	320	PRO	0	0.024	0.022	33.741	0.003	0.003	0.000	0.000	0.000	0.000
318	A	321	PRO	0	0.029	0.016	34.876	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.086	-0.052	38.086	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	323	GLN	0	0.043	-0.003	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.035	-0.009	42.720	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	THR	0	-0.036	-0.015	42.291	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.017	-0.013	43.243	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	327	MET	0	0.003	0.008	44.215	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	TYR	0	0.008	0.016	43.488	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)