FMO DATABASE

FMODB ID: N9GLQ

Calculation Name: 2NZI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NZI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3223098.340767
FMO2-HF: Nuclear repulsion	3110827.516639
FMO2-HF: Total energy	-112270.824128
FMO2-MP2: Total energy	-112603.53002

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:-1:ALA)

Summations of interaction energy for fragment #1(A:-1:ALA)

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.
-6.485	-2.889	0.809	-2.191	-2.213	0

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	1	ALA	0	0.094	0.038	3.853	-0.851	0.570	-0.014	-0.828	-0.578	0.001
4	A	2	PRO	0	-0.091	-0.017	6.668	0.495	0.495	0.000	0.000	0.000	0.000
5	A	3	HIS	0	0.018	0.002	9.601	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.053	0.024	11.953	0.121	0.121	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.912	0.959	12.915	-0.461	-0.461	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.911	-0.972	14.953	0.203	0.203	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.890	-0.959	18.631	0.033	0.033	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.034	-0.005	20.537	0.016	0.016	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.938	0.972	23.554	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	10	ASN	0	0.098	0.046	26.706	0.000	0.000	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.081	-0.033	29.940	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	ASN	0	0.113	0.062	32.789	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.025	-0.013	35.445	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.958	0.977	37.977	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	15	TYR	0	0.065	0.000	40.926	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	GLN	0	-0.041	-0.022	41.398	0.000	0.000	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.003	0.027	38.589	0.003	0.003	0.000	0.000	0.000	0.000
20	A	18	ASN	0	0.039	0.019	34.870	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.015	0.024	32.506	0.002	0.002	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.012	-0.021	28.034	0.002	0.002	0.000	0.000	0.000	0.000
23	A	21	LEU	0	0.001	0.012	26.035	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.013	-0.001	21.914	0.009	0.009	0.000	0.000	0.000	0.000
25	A	23	CYS	0	-0.009	0.019	19.159	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.868	0.946	14.424	-0.384	-0.384	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.023	-0.001	12.030	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.086	-0.044	8.703	0.245	0.245	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.067	0.031	6.359	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	28	HIS	0	-0.104	-0.025	3.060	-0.887	0.379	0.656	-0.697	-1.225	0.005
31	A	29	PRO	0	0.077	0.012	2.957	-3.241	-2.332	0.167	-0.666	-0.410	-0.006
32	A	30	LYS	1	0.952	0.962	5.535	-0.940	-0.940	0.000	0.000	0.000	0.000
33	A	31	PRO	0	-0.065	-0.015	8.357	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	32	ILE	0	0.008	0.018	10.461	0.060	0.060	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.012	-0.019	13.771	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.871	0.955	16.597	0.017	0.017	0.000	0.000	0.000	0.000
37	A	35	TRP	0	0.061	0.017	20.067	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.020	0.006	20.938	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.920	0.976	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	38	GLN	0	-0.035	-0.032	29.563	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.027	0.014	27.151	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.927	0.977	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.886	-0.961	23.500	0.001	0.001	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.066	-0.034	25.906	0.001	0.001	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.015	0.006	26.115	0.003	0.003	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.059	-0.041	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.720	-0.858	29.096	0.043	0.043	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.088	-0.045	31.580	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.056	-0.020	32.476	0.002	0.002	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.809	0.915	34.647	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.031	0.011	29.854	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ARG	1	0.980	0.994	28.687	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	51	ILE	0	0.013	0.011	22.845	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	GLN	0	-0.026	-0.016	23.814	0.001	0.001	0.000	0.000	0.000	0.000
55	A	53	GLU	-1	-0.883	-0.935	17.152	0.287	0.287	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.011	-0.007	19.609	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.955	0.983	17.308	-0.286	-0.286	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.013	-0.026	14.718	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.031	0.013	13.725	0.014	0.014	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.034	0.009	14.631	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	59	HIS	0	0.050	0.016	15.306	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.008	-0.039	19.997	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.004	0.023	23.649	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.019	-0.009	26.302	0.000	0.000	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.014	-0.007	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.006	-0.016	32.814	0.001	0.001	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.021	-0.024	36.100	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.029	-0.023	35.666	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.030	-0.014	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.885	-0.960	39.668	0.009	0.009	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.876	-0.921	38.810	0.007	0.007	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.833	-0.914	35.393	0.024	0.024	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.004	0.003	35.034	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	THR	0	0.001	0.000	33.774	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.002	-0.002	28.763	0.003	0.003	0.000	0.000	0.000	0.000
76	A	74	TYR	0	-0.033	-0.023	27.254	0.000	0.000	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.021	0.005	23.524	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.011	0.025	18.909	0.007	0.007	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.942	0.966	16.831	0.127	0.127	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.066	0.034	13.148	0.037	0.037	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.020	-0.009	11.829	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	80	ASN	0	0.014	0.006	5.851	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.027	0.004	6.980	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.014	0.018	6.469	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	83	GLY	0	0.013	-0.005	7.416	0.069	0.069	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.070	-0.067	10.058	0.124	0.124	0.000	0.000	0.000	0.000
87	A	85	VAL	0	0.033	0.047	13.066	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.013	-0.037	15.159	0.027	0.027	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.025	0.021	18.620	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.041	-0.027	21.478	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.022	0.009	25.190	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	SER	0	0.018	-0.009	27.968	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.095	-0.027	31.709	0.006	0.006	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.857	-0.916	33.851	0.007	0.007	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.063	-0.027	37.473	0.005	0.005	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.906	-0.959	39.707	0.015	0.015	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.098	-0.053	42.367	0.003	0.003	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.003	0.023	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.007	-0.010	48.142	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.918	0.968	51.638	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.032	-0.017	53.569	0.000	0.000	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.068	-0.056	52.503	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.007	-0.004	57.847	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.052	0.028	61.138	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	LYS	1	1.047	1.014	63.094	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	104	THR	0	-0.096	-0.063	64.171	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.024	-0.006	65.877	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.952	-0.941	61.352	0.022	0.022	0.000	0.000	0.000	0.000
109	A	107	GLY	0	-0.024	-0.002	65.003	0.000	0.000	0.000	0.000	0.000	0.000
110	A	108	MET	0	-0.006	-0.008	67.958	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.060	-0.036	70.025	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.017	0.027	71.468	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.047	-0.012	71.425	0.000	0.000	0.000	0.000	0.000	0.000
114	A	112	HIS	0	0.004	-0.015	74.248	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.016	0.001	77.185	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	LEU	0	0.005	0.010	78.924	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.986	0.974	82.218	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.040	-0.017	83.100	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.904	-0.936	79.767	0.009	0.009	0.000	0.000	0.000	0.000
120	A	118	VAL	0	-0.040	-0.001	75.416	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	VAL	0	-0.012	-0.004	73.001	0.001	0.001	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.022	-0.025	69.411	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.002	0.017	67.275	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.926	0.963	61.621	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.016	-0.021	60.797	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.009	-0.006	57.256	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	PHE	0	0.007	0.014	54.250	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	SER	0	-0.052	-0.021	50.316	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	GLY	0	0.052	0.015	48.878	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.817	0.938	45.111	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.137	0.024	45.057	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.892	-0.938	47.448	0.015	0.015	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.043	-0.030	50.888	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.016	0.009	53.403	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.006	-0.014	56.321	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.049	-0.025	59.520	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	TRP	0	0.038	0.014	62.668	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.038	0.029	65.096	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.862	0.958	68.658	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.015	0.000	71.610	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	GLN	0	-0.069	-0.038	70.208	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.861	-0.934	71.280	0.004	0.004	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.059	-0.027	65.323	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.017	0.006	68.685	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.917	-0.963	68.607	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.019	-0.015	68.161	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	ASN	0	0.004	0.001	70.232	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.013	0.015	73.809	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	HIS	0	-0.080	-0.035	76.455	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	TYR	0	0.029	0.001	71.985	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.040	0.025	68.746	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.009	-0.015	64.958	0.001	0.001	0.000	0.000	0.000	0.000
153	A	151	ILE	0	-0.032	-0.002	62.953	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.004	0.017	58.828	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.019	0.027	57.796	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ARG	1	0.924	0.944	50.773	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	155	SER	0	0.004	-0.012	53.462	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.018	0.004	55.240	0.001	0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	0.037	0.008	58.840	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	SER	0	-0.041	-0.042	61.873	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	LEU	0	0.025	0.048	65.564	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.001	-0.019	68.708	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.037	0.022	71.486	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	PRO	0	-0.016	-0.027	73.803	0.000	0.000	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.038	-0.037	76.215	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.007	0.031	78.867	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.056	-0.021	77.970	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.840	-0.950	79.955	0.005	0.005	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.866	0.890	81.521	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	168	LYS	1	0.914	0.967	81.269	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.763	-0.861	77.645	0.007	0.007	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.012	0.036	77.163	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.004	-0.017	76.166	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	PHE	0	-0.001	-0.004	71.519	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.018	-0.034	69.361	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	VAL	0	-0.023	-0.018	64.459	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	VAL	0	-0.012	0.007	61.501	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	176	CYM	-1	-0.812	-0.883	59.683	0.011	0.011	0.000	0.000	0.000	0.000
179	A	177	ALA	0	0.022	0.020	55.688	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.847	0.868	54.059	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	179	ASN	0	0.026	0.011	48.226	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.951	0.961	46.300	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	181	PHE	0	-0.006	0.012	42.878	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.014	0.009	47.147	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.018	-0.015	50.466	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	ASP	-1	-0.849	-0.906	54.230	0.020	0.020	0.000	0.000	0.000	0.000
187	A	185	GLN	0	0.049	0.010	56.510	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.900	0.950	59.248	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	187	THR	0	0.024	0.019	62.917	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.020	0.003	66.256	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.892	-0.955	68.698	0.011	0.011	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.042	-0.019	72.417	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.855	-0.939	74.983	0.009	0.009	0.000	0.000	0.000	0.000
194	A	192	VAL	0	-0.009	0.000	78.559	0.000	0.000	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.078	-0.034	81.261	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	ASP	-1	-0.885	-0.943	84.718	0.007	0.007	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.042	0.036	87.108	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	PRO	0	-0.058	-0.023	88.850	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.820	-0.917	91.825	0.007	0.007	0.000	0.000	0.000	0.000
200	A	198	PRO	0	-0.028	-0.034	95.384	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.023	0.003	96.651	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.956	0.971	99.085	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.021	0.006	102.856	0.000	0.000	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.000	0.004	102.975	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.934	0.964	105.590	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	204	VAL	0	0.006	0.004	107.692	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	SER	0	-0.050	-0.034	109.213	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.922	-0.979	109.781	0.008	0.008	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.027	0.011	111.160	0.000	0.000	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.022	-0.004	110.170	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	ARG	1	0.999	0.990	112.048	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	210	ASP	-1	-0.845	-0.907	107.446	0.009	0.009	0.000	0.000	0.000	0.000
213	A	211	SER	0	-0.004	0.016	106.565	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	VAL	0	-0.021	-0.023	106.658	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.020	0.023	105.698	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.011	-0.015	102.141	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	THR	0	-0.026	-0.017	103.562	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	TRP	0	-0.026	0.024	97.809	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	THR	0	-0.047	-0.029	101.761	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	GLU	-1	-0.881	-0.954	96.811	0.008	0.008	0.000	0.000	0.000	0.000
221	A	219	PRO	0	-0.025	-0.004	95.570	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.078	-0.033	98.034	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	SER	0	-0.005	0.008	93.464	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ASP	-1	-0.816	-0.929	90.199	0.008	0.008	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.059	0.026	89.877	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.008	-0.001	86.929	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.032	0.038	84.133	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.975	0.988	86.059	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	227	ILE	0	0.002	-0.008	87.510	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	THR	0	-0.081	-0.042	86.442	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.132	-0.088	88.475	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.065	0.036	90.948	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.009	-0.016	90.295	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	VAL	0	0.018	0.003	94.227	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.831	-0.908	95.559	0.009	0.009	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.973	0.990	99.047	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	235	CYS	0	0.005	0.001	101.828	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	ALA	0	0.012	0.004	104.388	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	THR	0	0.026	0.011	107.423	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	THR	0	-0.004	0.006	109.490	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	ALA	0	-0.060	-0.035	106.424	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	GLU	-1	-0.883	-0.941	104.681	0.007	0.007	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.932	0.956	97.437	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	242	TRP	0	-0.002	0.015	99.130	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	LEU	0	-0.041	-0.028	97.353	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.927	0.978	90.180	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.042	-0.025	95.745	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	0.029	0.011	94.510	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLN	0	-0.029	-0.009	88.574	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	ALA	0	-0.003	0.011	93.670	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.963	0.978	86.879	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	250	GLU	-1	-0.843	-0.920	93.363	0.010	0.010	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.063	-0.022	96.938	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	ARG	1	0.964	0.959	99.195	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	253	TYR	0	-0.014	-0.007	96.942	0.000	0.000	0.000	0.000	0.000	0.000
256	A	254	THR	0	0.021	0.026	100.900	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.056	-0.014	101.437	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	ILE	0	0.058	0.002	100.357	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ASN	0	-0.049	-0.017	101.599	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LEU	0	-0.071	-0.023	104.050	0.000	0.000	0.000	0.000	0.000	0.000
261	A	259	PHE	0	0.028	-0.013	106.298	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	GLY	0	0.108	0.011	109.262	0.000	0.000	0.000	0.000	0.000	0.000
263	A	261	LYS	1	0.887	0.948	112.568	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.011	-0.031	110.320	0.000	0.000	0.000	0.000	0.000	0.000
265	A	263	SER	0	0.004	0.002	112.721	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	TYR	0	-0.020	-0.007	106.705	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	GLN	0	-0.002	-0.016	107.022	0.000	0.000	0.000	0.000	0.000	0.000
268	A	266	PHE	0	0.012	-0.011	103.416	0.000	0.000	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.916	0.954	97.878	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	268	VAL	0	0.003	-0.014	97.418	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.024	0.009	92.819	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	ALA	0	0.007	0.022	93.709	0.000	0.000	0.000	0.000	0.000	0.000
273	A	271	GLU	-1	-0.810	-0.909	86.841	0.011	0.011	0.000	0.000	0.000	0.000
274	A	272	ASN	0	0.058	0.031	86.587	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	LYS	1	0.925	0.962	77.443	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	274	PHE	0	0.009	-0.007	80.670	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	GLY	0	0.010	0.020	83.763	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	LEU	0	-0.053	-0.036	86.059	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	SER	0	0.021	-0.005	89.669	0.000	0.000	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.922	0.957	92.723	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	279	PRO	0	-0.016	-0.031	95.530	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	SER	0	0.026	0.041	98.080	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.923	-0.961	101.017	0.006	0.006	0.000	0.000	0.000	0.000
284	A	282	PRO	0	-0.085	-0.040	104.600	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	SER	0	0.044	0.015	105.664	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.907	-0.940	108.023	0.006	0.006	0.000	0.000	0.000	0.000
287	A	285	PRO	0	0.006	0.002	111.248	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	THR	0	-0.061	-0.016	111.172	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ILE	0	0.006	-0.012	112.689	0.000	0.000	0.000	0.000	0.000	0.000
290	A	288	THR	0	-0.073	0.068	110.605	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.850	0.910	113.554	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.891	-0.949	115.359	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA)