FMO DATABASE

FMODB ID: 6YN1Z

Calculation Name: 3EWB-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWB

Chain ID: X

ChEMBL ID:

UniProt ID: Q71Y35

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	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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3860050.069856
FMO2-HF: Nuclear repulsion	3753596.442658
FMO2-HF: Total energy	-106453.627199
FMO2-MP2: Total energy	-106766.243354

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(X:0:SER)

Summations of interaction energy for fragment #1(X:0: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.
-19.199	-10.548	9.339	-6.93	-11.058	-0.034

Interaction energy analysis for fragmet #1(X:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.003

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	X	2	LYS	1	0.887	0.981	3.623	-2.395	1.133	-0.029	-1.729	-1.769	0.008
4	X	3	LYS	1	0.881	0.936	4.979	-0.173	-0.195	-0.001	-0.010	0.034	0.000
5	X	4	ILE	0	-0.038	-0.017	7.226	0.255	0.255	0.000	0.000	0.000	0.000
6	X	5	GLN	0	0.000	0.002	9.534	0.044	0.044	0.000	0.000	0.000	0.000
7	X	6	PHE	0	-0.019	-0.035	10.841	-0.004	-0.004	0.000	0.000	0.000	0.000
8	X	7	PHE	0	0.041	0.020	15.487	0.030	0.030	0.000	0.000	0.000	0.000
9	X	8	ASP	-1	-0.751	-0.874	19.140	-0.192	-0.192	0.000	0.000	0.000	0.000
10	X	9	THR	0	0.018	0.002	21.642	0.008	0.008	0.000	0.000	0.000	0.000
11	X	10	THR	0	-0.026	-0.048	24.119	0.015	0.015	0.000	0.000	0.000	0.000
12	X	11	LEU	0	-0.079	-0.037	26.594	0.012	0.012	0.000	0.000	0.000	0.000
13	X	12	ARG	1	0.809	0.894	28.511	0.129	0.129	0.000	0.000	0.000	0.000
14	X	13	ASP	-1	-0.768	-0.866	28.326	-0.129	-0.129	0.000	0.000	0.000	0.000
15	X	14	GLY	0	-0.017	0.003	30.441	0.000	0.000	0.000	0.000	0.000	0.000
16	X	15	GLU	-1	-0.864	-0.923	32.578	-0.093	-0.093	0.000	0.000	0.000	0.000
17	X	16	GLN	0	-0.007	0.019	33.856	0.002	0.002	0.000	0.000	0.000	0.000
18	X	17	THR	0	-0.030	-0.040	36.403	0.000	0.000	0.000	0.000	0.000	0.000
19	X	18	PRO	0	-0.035	-0.023	38.781	0.002	0.002	0.000	0.000	0.000	0.000
20	X	19	GLY	0	0.032	0.015	38.712	0.003	0.003	0.000	0.000	0.000	0.000
21	X	20	VAL	0	-0.041	-0.010	36.927	-0.004	-0.004	0.000	0.000	0.000	0.000
22	X	21	ASN	0	-0.041	-0.018	36.506	0.000	0.000	0.000	0.000	0.000	0.000
23	X	22	PHE	0	-0.009	0.002	30.719	0.003	0.003	0.000	0.000	0.000	0.000
24	X	23	ASP	-1	-0.792	-0.909	35.923	-0.062	-0.062	0.000	0.000	0.000	0.000
25	X	24	VAL	0	-0.013	-0.005	36.275	-0.004	-0.004	0.000	0.000	0.000	0.000
26	X	25	LYS	1	0.942	0.955	35.628	0.050	0.050	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.868	-0.929	34.239	-0.074	-0.074	0.000	0.000	0.000	0.000
28	X	27	LYS	1	0.927	0.963	31.831	0.087	0.087	0.000	0.000	0.000	0.000
29	X	28	ILE	0	-0.014	-0.008	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
30	X	29	GLN	0	0.004	0.013	30.245	-0.004	-0.004	0.000	0.000	0.000	0.000
31	X	30	ILE	0	0.034	0.018	26.876	-0.006	-0.006	0.000	0.000	0.000	0.000
32	X	31	ALA	0	0.019	0.022	26.295	-0.012	-0.012	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.008	-0.001	25.355	-0.011	-0.011	0.000	0.000	0.000	0.000
34	X	33	GLN	0	-0.030	-0.002	22.427	0.008	0.008	0.000	0.000	0.000	0.000
35	X	34	LEU	0	0.026	0.003	21.882	-0.013	-0.013	0.000	0.000	0.000	0.000
36	X	35	GLU	-1	-0.739	-0.869	20.515	-0.160	-0.160	0.000	0.000	0.000	0.000
37	X	36	LYS	1	0.827	0.916	20.345	0.098	0.098	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.082	-0.032	17.271	-0.005	-0.005	0.000	0.000	0.000	0.000
39	X	38	GLY	0	0.030	0.018	15.927	-0.041	-0.041	0.000	0.000	0.000	0.000
40	X	39	ILE	0	-0.055	-0.019	15.768	-0.055	-0.055	0.000	0.000	0.000	0.000
41	X	40	ASP	-1	-0.812	-0.876	14.465	-0.512	-0.512	0.000	0.000	0.000	0.000
42	X	41	VAL	0	-0.049	-0.038	17.612	0.041	0.041	0.000	0.000	0.000	0.000
43	X	42	ILE	0	0.011	0.010	20.757	-0.008	-0.008	0.000	0.000	0.000	0.000
44	X	43	GLU	-1	-0.815	-0.917	23.700	-0.137	-0.137	0.000	0.000	0.000	0.000
45	X	44	ALA	0	-0.042	-0.027	26.146	0.004	0.004	0.000	0.000	0.000	0.000
46	X	45	GLY	0	0.017	-0.004	29.338	0.007	0.007	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.002	-0.002	31.390	-0.005	-0.005	0.000	0.000	0.000	0.000
48	X	47	PRO	0	0.028	0.022	33.385	0.006	0.006	0.000	0.000	0.000	0.000
49	X	48	ILE	0	-0.056	-0.022	36.595	0.005	0.005	0.000	0.000	0.000	0.000
50	X	49	SER	0	-0.057	-0.019	37.322	0.004	0.004	0.000	0.000	0.000	0.000
51	X	50	SER	0	0.029	0.002	39.539	0.005	0.005	0.000	0.000	0.000	0.000
52	X	51	PRO	0	0.010	-0.008	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
53	X	52	GLY	0	0.032	0.019	41.220	-0.001	-0.001	0.000	0.000	0.000	0.000
54	X	53	ASP	-1	-0.809	-0.891	35.230	-0.088	-0.088	0.000	0.000	0.000	0.000
55	X	54	PHE	0	-0.020	-0.001	36.546	-0.003	-0.003	0.000	0.000	0.000	0.000
56	X	55	GLU	-1	-0.842	-0.909	37.536	-0.058	-0.058	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.055	-0.029	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
58	X	57	VAL	0	0.013	0.012	32.006	-0.004	-0.004	0.000	0.000	0.000	0.000
59	X	58	LYS	1	0.839	0.910	33.220	0.054	0.054	0.000	0.000	0.000	0.000
60	X	59	ALA	0	-0.055	-0.024	34.820	0.000	0.000	0.000	0.000	0.000	0.000
61	X	60	ILE	0	-0.006	-0.013	29.048	-0.001	-0.001	0.000	0.000	0.000	0.000
62	X	61	ALA	0	0.015	0.009	30.209	-0.005	-0.005	0.000	0.000	0.000	0.000
63	X	62	LYS	1	0.820	0.903	31.081	0.061	0.061	0.000	0.000	0.000	0.000
64	X	63	ALA	0	-0.042	-0.016	30.977	0.002	0.002	0.000	0.000	0.000	0.000
65	X	64	ILE	0	0.003	0.018	25.191	0.000	0.000	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.757	0.858	26.495	0.097	0.097	0.000	0.000	0.000	0.000
67	X	66	HIS	0	-0.088	-0.057	21.740	0.014	0.014	0.000	0.000	0.000	0.000
68	X	67	CYS	0	-0.018	0.014	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
69	X	68	SER	0	-0.020	0.000	21.274	0.024	0.024	0.000	0.000	0.000	0.000
70	X	69	VAL	0	-0.027	-0.002	23.298	-0.008	-0.008	0.000	0.000	0.000	0.000
71	X	70	THR	0	0.001	0.004	24.639	0.012	0.012	0.000	0.000	0.000	0.000
72	X	71	GLY	0	0.036	0.011	27.144	0.003	0.003	0.000	0.000	0.000	0.000
73	X	72	LEU	0	0.005	0.009	28.885	0.001	0.001	0.000	0.000	0.000	0.000
74	X	73	ALA	0	-0.037	-0.028	31.182	0.009	0.009	0.000	0.000	0.000	0.000
75	X	74	ARG	1	0.855	0.881	32.979	0.064	0.064	0.000	0.000	0.000	0.000
76	X	75	CYS	0	-0.045	-0.007	34.200	0.000	0.000	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.019	-0.017	36.517	0.005	0.005	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.827	-0.901	38.632	-0.052	-0.052	0.000	0.000	0.000	0.000
79	X	78	GLY	0	0.046	0.022	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
80	X	79	ASP	-1	-0.734	-0.837	36.667	-0.072	-0.072	0.000	0.000	0.000	0.000
81	X	80	ILE	0	0.030	0.018	34.595	-0.003	-0.003	0.000	0.000	0.000	0.000
82	X	81	ASP	-1	-0.780	-0.864	36.483	-0.057	-0.057	0.000	0.000	0.000	0.000
83	X	82	ARG	1	0.836	0.908	38.839	0.057	0.057	0.000	0.000	0.000	0.000
84	X	83	ALA	0	0.002	-0.009	33.265	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.865	-0.951	34.610	-0.062	-0.062	0.000	0.000	0.000	0.000
86	X	85	GLU	-1	-0.878	-0.935	35.669	-0.053	-0.053	0.000	0.000	0.000	0.000
87	X	86	ALA	0	-0.065	-0.043	35.079	0.001	0.001	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.003	-0.004	30.018	-0.001	-0.001	0.000	0.000	0.000	0.000
89	X	88	LYS	1	0.862	0.951	32.744	0.056	0.056	0.000	0.000	0.000	0.000
90	X	89	ASP	-1	-0.877	-0.927	34.290	-0.058	-0.058	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.028	-0.015	28.894	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	91	VAL	0	-0.019	-0.004	26.199	0.005	0.005	0.000	0.000	0.000	0.000
93	X	92	SER	0	-0.012	-0.011	23.519	0.009	0.009	0.000	0.000	0.000	0.000
94	X	93	PRO	0	0.020	0.013	25.432	-0.016	-0.016	0.000	0.000	0.000	0.000
95	X	94	GLN	0	-0.039	-0.024	20.951	-0.011	-0.011	0.000	0.000	0.000	0.000
96	X	95	ILE	0	0.029	0.022	26.819	0.005	0.005	0.000	0.000	0.000	0.000
97	X	96	HIS	0	-0.016	0.018	25.718	-0.009	-0.009	0.000	0.000	0.000	0.000
98	X	97	ILE	0	0.031	0.012	27.917	0.008	0.008	0.000	0.000	0.000	0.000
99	X	98	PHE	0	-0.013	-0.002	29.108	-0.007	-0.007	0.000	0.000	0.000	0.000
100	X	99	LEU	0	-0.001	-0.021	30.986	0.009	0.009	0.000	0.000	0.000	0.000
101	X	100	ALA	0	-0.035	0.000	32.122	-0.005	-0.005	0.000	0.000	0.000	0.000
102	X	101	THR	0	0.028	-0.009	31.233	0.003	0.003	0.000	0.000	0.000	0.000
103	X	102	SER	0	-0.042	-0.033	33.557	0.004	0.004	0.000	0.000	0.000	0.000
104	X	103	ASP	-1	-0.798	-0.902	35.003	-0.065	-0.065	0.000	0.000	0.000	0.000
105	X	104	VAL	0	0.017	0.014	37.211	0.003	0.003	0.000	0.000	0.000	0.000
106	X	105	HIS	0	0.036	0.010	35.374	0.002	0.002	0.000	0.000	0.000	0.000
107	X	106	MET	0	-0.026	0.010	36.872	0.003	0.003	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.880	-0.913	39.901	-0.049	-0.049	0.000	0.000	0.000	0.000
109	X	108	TYR	0	-0.110	-0.082	42.458	0.003	0.003	0.000	0.000	0.000	0.000
110	X	109	LYS	1	0.762	0.881	36.033	0.084	0.084	0.000	0.000	0.000	0.000
111	X	110	LEU	0	-0.019	-0.023	37.081	0.002	0.002	0.000	0.000	0.000	0.000
112	X	111	LYS	1	0.869	0.960	41.687	0.052	0.052	0.000	0.000	0.000	0.000
113	X	112	MET	0	-0.023	0.002	39.904	0.001	0.001	0.000	0.000	0.000	0.000
114	X	113	SER	0	-0.040	-0.052	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	114	ARG	1	0.883	0.893	36.479	0.066	0.066	0.000	0.000	0.000	0.000
116	X	115	ALA	0	-0.009	0.008	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.816	-0.878	40.175	-0.048	-0.048	0.000	0.000	0.000	0.000
118	X	117	VAL	0	0.035	0.015	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
119	X	118	LEU	0	-0.008	0.008	33.786	-0.002	-0.002	0.000	0.000	0.000	0.000
120	X	119	ALA	0	-0.029	-0.012	36.349	0.000	0.000	0.000	0.000	0.000	0.000
121	X	120	SER	0	-0.003	-0.010	37.925	0.000	0.000	0.000	0.000	0.000	0.000
122	X	121	ILE	0	0.025	0.018	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
123	X	122	LYS	1	0.999	0.996	34.181	0.049	0.049	0.000	0.000	0.000	0.000
124	X	123	HIS	0	-0.097	-0.038	35.301	0.001	0.001	0.000	0.000	0.000	0.000
125	X	124	HIS	0	0.018	-0.009	35.721	0.002	0.002	0.000	0.000	0.000	0.000
126	X	125	ILE	0	-0.011	0.007	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
127	X	126	SER	0	-0.017	-0.023	32.665	0.000	0.000	0.000	0.000	0.000	0.000
128	X	127	TYR	0	-0.096	-0.068	34.688	0.002	0.002	0.000	0.000	0.000	0.000
129	X	128	ALA	0	0.022	0.004	32.267	0.001	0.001	0.000	0.000	0.000	0.000
130	X	129	ARG	1	0.824	0.928	28.039	0.075	0.075	0.000	0.000	0.000	0.000
131	X	130	GLN	0	-0.077	-0.034	32.148	0.002	0.002	0.000	0.000	0.000	0.000
132	X	131	LYS	1	0.793	0.916	34.174	0.060	0.060	0.000	0.000	0.000	0.000
133	X	132	PHE	0	-0.041	-0.007	29.180	-0.002	-0.002	0.000	0.000	0.000	0.000
134	X	133	ASP	-1	-0.826	-0.922	26.953	-0.070	-0.070	0.000	0.000	0.000	0.000
135	X	134	VAL	0	-0.064	-0.027	22.609	-0.003	-0.003	0.000	0.000	0.000	0.000
136	X	135	VAL	0	0.019	0.009	25.647	0.001	0.001	0.000	0.000	0.000	0.000
137	X	136	GLN	0	0.000	-0.017	22.025	-0.016	-0.016	0.000	0.000	0.000	0.000
138	X	137	PHE	0	-0.001	-0.018	24.889	0.012	0.012	0.000	0.000	0.000	0.000
139	X	138	SER	0	0.006	-0.027	25.241	-0.018	-0.018	0.000	0.000	0.000	0.000
140	X	139	PRO	0	-0.016	-0.001	25.748	0.011	0.011	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.811	-0.920	28.402	-0.099	-0.099	0.000	0.000	0.000	0.000
142	X	141	ASP	-1	-0.729	-0.834	29.739	-0.088	-0.088	0.000	0.000	0.000	0.000
143	X	142	ALA	0	0.060	0.048	26.439	0.006	0.006	0.000	0.000	0.000	0.000
144	X	143	THR	0	-0.049	-0.045	25.457	0.006	0.006	0.000	0.000	0.000	0.000
145	X	144	ARG	1	0.800	0.872	28.019	0.094	0.094	0.000	0.000	0.000	0.000
146	X	145	SER	0	-0.038	-0.026	30.512	0.009	0.009	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.811	-0.896	31.463	-0.077	-0.077	0.000	0.000	0.000	0.000
148	X	147	ARG	1	0.917	0.949	25.604	0.123	0.123	0.000	0.000	0.000	0.000
149	X	148	ALA	0	0.004	0.005	29.328	-0.004	-0.004	0.000	0.000	0.000	0.000
150	X	149	PHE	0	0.059	0.006	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
151	X	150	LEU	0	-0.044	0.003	26.110	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	151	ILE	0	0.002	-0.010	25.939	-0.005	-0.005	0.000	0.000	0.000	0.000
153	X	152	GLU	-1	-0.886	-0.942	28.176	-0.067	-0.067	0.000	0.000	0.000	0.000
154	X	153	ALA	0	-0.019	-0.005	30.473	0.002	0.002	0.000	0.000	0.000	0.000
155	X	154	VAL	0	0.018	0.003	24.008	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	155	GLN	0	-0.059	-0.042	26.879	-0.006	-0.006	0.000	0.000	0.000	0.000
157	X	156	THR	0	-0.034	-0.036	28.184	0.006	0.006	0.000	0.000	0.000	0.000
158	X	157	ALA	0	-0.013	-0.008	27.738	0.004	0.004	0.000	0.000	0.000	0.000
159	X	158	ILE	0	0.008	0.005	23.295	0.000	0.000	0.000	0.000	0.000	0.000
160	X	159	ASP	-1	-0.903	-0.945	26.872	-0.062	-0.062	0.000	0.000	0.000	0.000
161	X	160	ALA	0	-0.082	-0.038	29.850	0.006	0.006	0.000	0.000	0.000	0.000
162	X	161	GLY	0	0.007	-0.002	28.577	0.003	0.003	0.000	0.000	0.000	0.000
163	X	162	ALA	0	-0.038	-0.011	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
164	X	163	THR	0	0.002	-0.006	22.062	-0.003	-0.003	0.000	0.000	0.000	0.000
165	X	164	VAL	0	-0.020	-0.011	19.215	-0.021	-0.021	0.000	0.000	0.000	0.000
166	X	165	ILE	0	0.002	0.016	20.665	0.020	0.020	0.000	0.000	0.000	0.000
167	X	166	ASN	0	0.002	-0.011	20.584	-0.044	-0.044	0.000	0.000	0.000	0.000
168	X	167	ILE	0	0.005	-0.002	21.181	0.025	0.025	0.000	0.000	0.000	0.000
169	X	168	PRO	0	0.013	0.011	22.215	-0.016	-0.016	0.000	0.000	0.000	0.000
170	X	169	ASP	-1	-0.787	-0.887	24.450	-0.131	-0.131	0.000	0.000	0.000	0.000
171	X	170	THR	0	0.008	-0.002	25.904	0.003	0.003	0.000	0.000	0.000	0.000
172	X	171	VAL	0	-0.030	-0.032	28.949	0.005	0.005	0.000	0.000	0.000	0.000
173	X	172	GLY	0	0.040	0.043	27.222	0.005	0.005	0.000	0.000	0.000	0.000
174	X	173	TYR	0	-0.082	-0.050	27.989	0.005	0.005	0.000	0.000	0.000	0.000
175	X	174	THR	0	-0.028	-0.018	23.471	0.000	0.000	0.000	0.000	0.000	0.000
176	X	175	ASN	0	-0.016	-0.015	23.728	-0.005	-0.005	0.000	0.000	0.000	0.000
177	X	176	PRO	0	0.076	0.017	18.840	-0.004	-0.004	0.000	0.000	0.000	0.000
178	X	177	THR	0	-0.036	-0.013	20.204	-0.017	-0.017	0.000	0.000	0.000	0.000
179	X	178	GLU	-1	-0.888	-0.914	22.342	-0.124	-0.124	0.000	0.000	0.000	0.000
180	X	179	PHE	0	0.034	0.003	19.168	0.001	0.001	0.000	0.000	0.000	0.000
181	X	180	GLY	0	0.044	0.023	18.250	-0.012	-0.012	0.000	0.000	0.000	0.000
182	X	181	GLN	0	-0.042	-0.030	19.045	-0.004	-0.004	0.000	0.000	0.000	0.000
183	X	182	LEU	0	-0.054	-0.017	21.727	0.009	0.009	0.000	0.000	0.000	0.000
184	X	183	PHE	0	0.035	-0.012	17.050	0.002	0.002	0.000	0.000	0.000	0.000
185	X	184	GLN	0	-0.062	-0.027	17.628	0.024	0.024	0.000	0.000	0.000	0.000
186	X	185	ASP	-1	-0.813	-0.885	19.565	-0.113	-0.113	0.000	0.000	0.000	0.000
187	X	186	LEU	0	-0.008	0.003	20.577	0.012	0.012	0.000	0.000	0.000	0.000
188	X	187	ARG	1	0.840	0.913	12.041	0.264	0.264	0.000	0.000	0.000	0.000
189	X	188	ARG	1	0.737	0.851	19.559	0.126	0.126	0.000	0.000	0.000	0.000
190	X	189	GLU	-1	-0.868	-0.928	22.285	-0.075	-0.075	0.000	0.000	0.000	0.000
191	X	190	ILE	0	-0.032	0.006	22.385	0.009	0.009	0.000	0.000	0.000	0.000
192	X	191	LYS	1	0.959	0.978	21.986	0.043	0.043	0.000	0.000	0.000	0.000
193	X	192	GLN	0	0.014	-0.001	21.845	0.004	0.004	0.000	0.000	0.000	0.000
194	X	193	PHE	0	0.014	0.025	14.956	-0.011	-0.011	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.856	-0.926	14.767	-0.171	-0.171	0.000	0.000	0.000	0.000
196	X	195	ASP	-1	-0.991	-0.981	15.979	-0.043	-0.043	0.000	0.000	0.000	0.000
197	X	196	ILE	0	-0.075	-0.031	18.246	-0.003	-0.003	0.000	0.000	0.000	0.000
198	X	197	ILE	0	-0.078	-0.033	15.507	-0.036	-0.036	0.000	0.000	0.000	0.000
199	X	198	PHE	0	0.059	0.031	16.200	0.022	0.022	0.000	0.000	0.000	0.000
200	X	199	ALA	0	-0.013	-0.010	15.827	-0.063	-0.063	0.000	0.000	0.000	0.000
201	X	200	SER	0	0.004	-0.007	16.737	0.026	0.026	0.000	0.000	0.000	0.000
202	X	201	HIS	0	0.022	0.023	19.131	-0.028	-0.028	0.000	0.000	0.000	0.000
203	X	202	CYS	0	-0.048	-0.009	19.707	0.019	0.019	0.000	0.000	0.000	0.000
204	X	203	HIS	0	0.010	-0.002	22.532	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	204	ASP	-1	-0.856	-0.938	24.195	-0.151	-0.151	0.000	0.000	0.000	0.000
206	X	205	ASP	-1	-0.802	-0.878	26.014	-0.102	-0.102	0.000	0.000	0.000	0.000
207	X	206	LEU	0	-0.068	-0.034	27.425	0.009	0.009	0.000	0.000	0.000	0.000
208	X	207	GLY	0	-0.012	0.017	25.859	0.004	0.004	0.000	0.000	0.000	0.000
209	X	208	MET	0	-0.059	-0.031	22.544	-0.003	-0.003	0.000	0.000	0.000	0.000
210	X	209	ALA	0	0.043	0.025	21.129	-0.020	-0.020	0.000	0.000	0.000	0.000
211	X	210	THR	0	-0.005	-0.049	16.467	-0.034	-0.034	0.000	0.000	0.000	0.000
212	X	211	ALA	0	0.000	0.000	16.559	-0.035	-0.035	0.000	0.000	0.000	0.000
213	X	212	ASN	0	-0.003	-0.013	17.120	-0.024	-0.024	0.000	0.000	0.000	0.000
214	X	213	ALA	0	0.061	0.025	15.761	-0.020	-0.020	0.000	0.000	0.000	0.000
215	X	214	LEU	0	-0.055	-0.024	11.212	-0.068	-0.068	0.000	0.000	0.000	0.000
216	X	215	ALA	0	0.050	0.033	12.995	-0.050	-0.050	0.000	0.000	0.000	0.000
217	X	216	ALA	0	0.025	0.021	15.359	-0.003	-0.003	0.000	0.000	0.000	0.000
218	X	217	ILE	0	-0.033	-0.013	9.070	-0.049	-0.049	0.000	0.000	0.000	0.000
219	X	218	GLU	-1	-0.965	-0.993	10.520	-0.446	-0.446	0.000	0.000	0.000	0.000
220	X	219	ASN	0	-0.082	-0.050	11.572	0.043	0.043	0.000	0.000	0.000	0.000
221	X	220	GLY	0	-0.003	-0.002	12.189	0.062	0.062	0.000	0.000	0.000	0.000
222	X	221	ALA	0	-0.028	0.015	13.196	0.004	0.004	0.000	0.000	0.000	0.000
223	X	222	ARG	1	0.941	0.955	11.080	0.252	0.252	0.000	0.000	0.000	0.000
224	X	223	ARG	1	0.774	0.879	12.061	0.228	0.228	0.000	0.000	0.000	0.000
225	X	224	VAL	0	-0.008	0.004	13.521	0.024	0.024	0.000	0.000	0.000	0.000
226	X	225	GLU	-1	-0.793	-0.886	15.730	-0.253	-0.253	0.000	0.000	0.000	0.000
227	X	226	GLY	0	0.025	-0.001	19.261	0.004	0.004	0.000	0.000	0.000	0.000
228	X	227	THR	0	-0.036	-0.010	21.012	0.003	0.003	0.000	0.000	0.000	0.000
229	X	228	ILE	0	-0.004	-0.011	20.553	-0.014	-0.014	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.034	-0.012	22.139	0.008	0.008	0.000	0.000	0.000	0.000
231	X	230	GLY	0	0.071	0.039	23.245	0.007	0.007	0.000	0.000	0.000	0.000
232	X	231	ILE	0	-0.048	0.002	24.106	0.011	0.011	0.000	0.000	0.000	0.000
233	X	232	GLY	0	0.077	0.029	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
234	X	233	GLU	-1	-0.868	-0.923	29.595	-0.101	-0.101	0.000	0.000	0.000	0.000
235	X	234	ARG	1	0.668	0.795	30.124	0.113	0.113	0.000	0.000	0.000	0.000
236	X	235	ALA	0	0.007	-0.003	30.402	0.004	0.004	0.000	0.000	0.000	0.000
237	X	236	GLY	0	0.040	0.051	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
238	X	237	ASN	0	-0.049	-0.044	23.776	0.003	0.003	0.000	0.000	0.000	0.000
239	X	238	THR	0	0.041	0.002	17.799	0.006	0.006	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.042	0.031	20.205	-0.004	-0.004	0.000	0.000	0.000	0.000
241	X	240	LEU	0	-0.031	-0.017	16.633	-0.029	-0.029	0.000	0.000	0.000	0.000
242	X	241	GLU	-1	-0.922	-0.975	15.621	-0.218	-0.218	0.000	0.000	0.000	0.000
243	X	242	GLU	-1	-0.855	-0.909	15.625	-0.193	-0.193	0.000	0.000	0.000	0.000
244	X	243	VAL	0	-0.001	0.004	12.226	-0.014	-0.014	0.000	0.000	0.000	0.000
245	X	244	ALA	0	-0.013	-0.013	11.194	-0.082	-0.082	0.000	0.000	0.000	0.000
246	X	245	VAL	0	-0.013	-0.012	10.675	-0.042	-0.042	0.000	0.000	0.000	0.000
247	X	246	ALA	0	0.011	0.016	11.714	0.065	0.065	0.000	0.000	0.000	0.000
248	X	247	LEU	0	-0.008	-0.006	7.070	0.041	0.041	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.047	-0.014	6.676	0.044	0.044	0.000	0.000	0.000	0.000
250	X	249	ILE	0	-0.031	-0.027	8.102	0.305	0.305	0.000	0.000	0.000	0.000
251	X	250	ARG	1	0.777	0.858	9.123	0.053	0.053	0.000	0.000	0.000	0.000
252	X	251	LYS	1	0.905	0.951	2.266	-0.516	0.328	1.712	-0.888	-1.669	0.007
253	X	252	ASP	-1	-0.839	-0.886	4.586	0.951	1.132	-0.001	-0.013	-0.167	0.000
254	X	253	PHE	0	-0.022	0.008	6.447	-0.463	-0.463	0.000	0.000	0.000	0.000
255	X	254	TYR	0	0.006	-0.007	6.395	-0.224	-0.224	0.000	0.000	0.000	0.000
256	X	255	GLN	0	-0.103	-0.063	2.196	-7.599	-6.330	4.860	-2.356	-3.773	-0.021
257	X	256	ALA	0	-0.009	-0.020	2.603	-4.713	-3.381	2.326	-1.444	-2.213	-0.026
258	X	257	GLU	-1	-0.877	-0.913	2.339	-3.082	-1.602	0.473	-0.483	-1.470	-0.002
259	X	258	THR	0	0.036	0.010	4.813	0.612	0.651	-0.001	-0.007	-0.031	0.000
260	X	259	ASN	0	-0.019	-0.024	8.546	-0.150	-0.150	0.000	0.000	0.000	0.000
261	X	260	ILE	0	0.010	0.017	11.296	0.110	0.110	0.000	0.000	0.000	0.000
262	X	261	VAL	0	-0.009	0.002	12.178	-0.019	-0.019	0.000	0.000	0.000	0.000
263	X	262	LEU	0	0.064	0.020	10.572	0.054	0.054	0.000	0.000	0.000	0.000
264	X	263	ASN	0	-0.028	-0.015	14.775	0.020	0.020	0.000	0.000	0.000	0.000
265	X	264	GLN	0	0.026	0.014	17.743	0.031	0.031	0.000	0.000	0.000	0.000
266	X	265	PHE	0	0.076	0.053	14.487	0.003	0.003	0.000	0.000	0.000	0.000
267	X	266	LYS	1	0.916	0.932	19.591	0.087	0.087	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.056	-0.022	22.863	0.016	0.016	0.000	0.000	0.000	0.000
269	X	268	SER	0	0.002	-0.022	21.402	0.006	0.006	0.000	0.000	0.000	0.000
270	X	269	SER	0	0.026	0.009	23.027	0.011	0.011	0.000	0.000	0.000	0.000
271	X	270	ASP	-1	-0.841	-0.895	24.773	-0.076	-0.076	0.000	0.000	0.000	0.000
272	X	271	LEU	0	-0.075	-0.035	27.284	0.007	0.007	0.000	0.000	0.000	0.000
273	X	272	ILE	0	0.011	-0.001	25.888	0.006	0.006	0.000	0.000	0.000	0.000
274	X	273	SER	0	-0.014	-0.018	28.158	0.004	0.004	0.000	0.000	0.000	0.000
275	X	274	ARG	1	0.791	0.898	30.507	0.079	0.079	0.000	0.000	0.000	0.000
276	X	275	LEU	0	-0.035	0.003	31.813	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:SER)