FMO DATABASE

FMODB ID: 39VML

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3218714.383416
FMO2-HF: Nuclear repulsion	3106439.213564
FMO2-HF: Total energy	-112275.169852
FMO2-MP2: Total energy	-112607.400018

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.
-6.586	-6.469	9.059	-4.34	-4.836	-0.016

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 : 0.010 / q_NPA : -0.011

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	0.054	3.886	-0.251	1.233	-0.017	-0.790	-0.677	0.001
4	A	2	PRO	0	-0.070	-0.015	6.625	0.415	0.415	0.000	0.000	0.000	0.000
5	A	3	HIS	0	0.031	0.007	9.162	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.029	0.002	11.912	0.112	0.112	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.962	0.987	13.033	-0.405	-0.405	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.818	-0.894	15.334	0.219	0.219	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.896	-0.950	19.049	0.030	0.030	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.050	-0.020	20.704	0.009	0.009	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.930	0.968	23.051	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	10	ASN	0	0.073	0.029	26.778	0.000	0.000	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.049	-0.015	29.997	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	ASN	0	-0.016	-0.013	32.684	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.022	-0.013	34.783	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.978	0.980	37.907	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	15	TYR	0	0.051	0.003	40.581	0.001	0.001	0.000	0.000	0.000	0.000
18	A	16	GLN	0	-0.025	-0.002	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	17	SER	0	-0.010	0.007	37.554	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	ASN	0	0.010	0.011	34.557	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.039	0.032	32.476	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.059	-0.048	27.831	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	LEU	0	0.040	0.051	25.733	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.009	-0.018	22.606	0.009	0.009	0.000	0.000	0.000	0.000
25	A	23	CYS	0	-0.028	0.004	19.350	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.798	0.890	15.550	-0.296	-0.296	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.004	-0.001	11.368	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.048	-0.024	9.090	0.228	0.228	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.068	0.026	6.192	-0.479	-0.479	0.000	0.000	0.000	0.000
30	A	28	HIS	0	-0.063	-0.017	2.777	0.069	0.224	2.871	-1.209	-1.817	0.010
31	A	29	PRO	0	0.087	0.023	2.051	-4.981	-6.498	6.206	-2.341	-2.349	-0.027
32	A	30	LYS	1	0.840	0.896	5.080	-0.650	-0.655	-0.001	0.000	0.007	0.000
33	A	31	PRO	0	-0.038	-0.013	7.692	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	32	ILE	0	0.005	0.021	9.810	0.051	0.051	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.033	-0.025	13.132	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.826	0.910	15.817	0.010	0.010	0.000	0.000	0.000	0.000
37	A	35	TRP	0	0.065	0.013	19.381	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.069	-0.052	20.412	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.821	0.869	25.541	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.043	0.024	29.181	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	39	GLY	0	-0.002	0.007	26.888	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.902	0.958	26.669	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.796	-0.873	22.417	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.041	-0.021	25.491	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	ILE	0	0.011	0.008	25.731	0.006	0.006	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.038	-0.028	26.884	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.733	-0.855	28.576	0.041	0.041	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.054	-0.021	31.090	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.091	-0.037	31.904	0.002	0.002	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.820	0.890	34.730	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	49	TYR	0	-0.028	-0.035	29.589	0.000	0.000	0.000	0.000	0.000	0.000
52	A	50	ARG	1	0.941	0.965	28.176	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	51	ILE	0	0.018	0.019	22.101	0.005	0.005	0.000	0.000	0.000	0.000
54	A	52	GLN	0	-0.021	-0.016	23.302	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	53	GLU	-1	-0.775	-0.855	16.604	0.334	0.334	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.013	-0.011	19.188	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.966	0.979	17.456	-0.257	-0.257	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.007	-0.014	15.270	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.051	0.032	14.140	0.017	0.017	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.059	-0.036	14.792	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	59	HIS	0	0.022	-0.002	15.934	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.008	-0.019	19.358	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.008	0.016	23.078	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.035	-0.013	25.847	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.015	0.010	29.453	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.009	0.008	32.356	0.001	0.001	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.013	-0.022	35.679	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.020	-0.004	35.410	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.046	-0.044	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.900	-0.970	39.251	0.009	0.009	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.805	-0.864	38.030	0.008	0.008	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.776	-0.850	35.251	0.024	0.024	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.010	0.024	34.694	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.010	-0.001	34.097	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.012	0.000	28.657	0.003	0.003	0.000	0.000	0.000	0.000
76	A	74	TYR	0	-0.024	-0.028	26.965	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	GLN	0	-0.019	-0.017	23.254	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.006	0.019	18.547	0.008	0.008	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.923	0.945	16.380	0.118	0.118	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.045	0.033	12.407	0.031	0.031	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.039	-0.022	11.626	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	80	ASN	0	0.002	-0.015	4.841	-0.307	-0.307	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.021	0.002	6.530	0.029	0.029	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.028	0.027	6.036	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	83	GLY	0	0.010	0.000	6.975	0.051	0.051	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.068	-0.052	9.967	0.109	0.109	0.000	0.000	0.000	0.000
87	A	85	VAL	0	0.033	0.034	12.694	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.003	-0.017	14.914	0.026	0.026	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.014	0.022	18.277	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.021	-0.028	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.009	0.002	24.633	0.004	0.004	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.045	-0.046	27.517	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.028	-0.012	31.265	0.006	0.006	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.801	-0.865	33.519	0.008	0.008	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.022	-0.030	37.042	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.860	-0.905	39.804	0.015	0.015	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.075	-0.041	42.142	0.003	0.003	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.025	0.030	45.187	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.012	-0.003	48.228	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.887	0.930	51.679	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.003	0.001	53.693	0.000	0.000	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.086	-0.048	52.479	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.050	0.026	57.905	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.034	0.022	61.156	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.880	0.910	62.070	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	104	THR	0	-0.036	-0.030	64.547	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.009	0.001	65.840	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.856	-0.897	62.123	0.019	0.019	0.000	0.000	0.000	0.000
109	A	107	GLY	0	-0.016	0.005	65.015	0.000	0.000	0.000	0.000	0.000	0.000
110	A	108	MET	0	-0.016	-0.014	68.428	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.007	-0.012	70.597	0.000	0.000	0.000	0.000	0.000	0.000
112	A	110	ALA	0	-0.005	0.019	71.982	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.025	-0.010	71.980	0.000	0.000	0.000	0.000	0.000	0.000
114	A	112	HIS	0	-0.022	-0.019	73.902	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.011	-0.006	76.732	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	LEU	0	0.003	0.006	78.709	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.872	0.915	81.777	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.013	-0.004	82.352	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.907	-0.945	78.960	0.008	0.008	0.000	0.000	0.000	0.000
120	A	118	VAL	0	-0.030	-0.003	74.575	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.010	0.014	72.751	0.001	0.001	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.015	-0.036	69.083	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.015	0.022	66.990	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.846	0.937	60.643	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.004	-0.004	61.032	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.003	-0.002	56.754	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	PHE	0	0.012	0.003	53.830	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	SER	0	-0.068	-0.035	49.941	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	GLY	0	0.092	0.044	48.424	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.777	0.887	44.458	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.138	0.051	44.858	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.828	-0.887	46.972	0.012	0.012	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.057	-0.019	50.371	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	132	VAL	0	0.026	0.022	52.979	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.007	0.000	55.724	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	THR	0	-0.054	-0.031	58.885	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	TRP	0	0.068	0.013	62.204	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.018	0.014	64.984	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.860	0.946	68.536	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.012	-0.009	71.674	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	GLN	0	-0.109	-0.066	70.069	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.857	-0.905	70.833	0.004	0.004	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.045	-0.031	65.262	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.015	-0.006	68.463	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.882	-0.921	67.957	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.020	-0.015	67.720	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	ASN	0	-0.005	-0.027	69.744	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	GLY	0	-0.004	-0.002	73.400	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	HIS	0	-0.050	-0.029	75.767	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	TYR	0	-0.020	-0.021	71.685	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.028	0.018	68.941	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	VAL	0	0.005	-0.012	64.638	0.001	0.001	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.017	0.023	62.506	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.007	0.004	58.461	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.009	0.006	57.139	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ARG	1	0.879	0.904	49.255	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	155	SER	0	-0.036	-0.010	52.490	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	PHE	0	0.040	0.023	54.617	0.001	0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	0.018	0.020	58.387	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	SER	0	-0.020	-0.048	61.468	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	LEU	0	0.017	0.058	65.225	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.037	-0.026	68.314	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.049	0.022	70.975	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	PRO	0	-0.004	-0.015	73.400	0.000	0.000	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.051	-0.027	75.900	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.027	0.037	78.430	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.081	-0.038	77.651	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.780	-0.894	79.411	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.829	0.870	81.244	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	168	LYS	1	0.812	0.917	80.163	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.794	-0.886	77.166	0.006	0.006	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.043	0.041	77.001	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.017	0.009	76.467	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	PHE	0	-0.008	-0.008	71.573	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.004	-0.022	69.411	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	VAL	0	-0.029	-0.004	64.821	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	VAL	0	0.001	-0.003	61.758	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	176	CYM	-1	-0.803	-0.841	59.483	0.010	0.010	0.000	0.000	0.000	0.000
179	A	177	ALA	0	0.032	0.015	55.600	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.839	0.844	54.178	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	179	ASN	0	-0.020	-0.032	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.924	0.955	45.921	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	181	PHE	0	0.018	0.011	42.606	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.000	-0.002	47.013	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.009	-0.003	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	ASP	-1	-0.791	-0.864	54.204	0.017	0.017	0.000	0.000	0.000	0.000
187	A	185	GLN	0	0.043	0.021	56.495	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.770	0.866	58.439	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	187	THR	0	0.040	0.011	63.005	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	VAL	0	-0.017	0.003	66.401	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.877	-0.944	68.951	0.009	0.009	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.040	-0.012	72.637	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.860	-0.934	75.000	0.008	0.008	0.000	0.000	0.000	0.000
194	A	192	VAL	0	-0.017	-0.018	78.676	0.000	0.000	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.006	0.007	81.330	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	ASP	-1	-0.785	-0.871	84.595	0.006	0.006	0.000	0.000	0.000	0.000
197	A	195	VAL	0	0.012	0.011	86.883	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	PRO	0	-0.053	-0.025	88.613	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.825	-0.896	91.727	0.006	0.006	0.000	0.000	0.000	0.000
200	A	198	PRO	0	-0.009	-0.021	95.267	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.046	-0.005	96.486	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.881	0.907	99.207	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.028	0.016	102.991	0.000	0.000	0.000	0.000	0.000	0.000
204	A	202	VAL	0	-0.002	-0.002	102.976	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.930	0.970	105.714	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	204	VAL	0	0.007	0.002	107.729	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	SER	0	-0.062	-0.047	109.046	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.842	-0.928	110.156	0.007	0.007	0.000	0.000	0.000	0.000
209	A	207	VAL	0	-0.041	0.003	111.496	0.000	0.000	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.048	0.038	110.815	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	ARG	1	0.803	0.874	112.187	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	210	ASP	-1	-0.764	-0.853	107.981	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	SER	0	-0.033	-0.045	106.673	0.000	0.000	0.000	0.000	0.000	0.000
214	A	212	VAL	0	-0.003	-0.004	106.651	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.001	0.019	105.841	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.007	0.006	102.670	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	THR	0	-0.004	-0.010	104.241	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	TRP	0	-0.027	0.003	97.961	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	THR	0	-0.041	-0.021	102.252	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	GLU	-1	-0.816	-0.923	97.521	0.007	0.007	0.000	0.000	0.000	0.000
221	A	219	PRO	0	0.005	0.016	95.209	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.062	-0.009	98.099	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	SER	0	0.012	-0.012	93.467	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ASP	-1	-0.807	-0.919	90.199	0.007	0.007	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.059	0.038	89.548	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.034	-0.012	87.609	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.030	0.021	84.522	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.915	0.952	86.432	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	227	ILE	0	0.015	0.008	87.502	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	THR	0	-0.057	-0.020	86.109	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.088	-0.058	88.412	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.040	0.020	91.308	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.025	-0.017	90.005	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	VAL	0	0.020	0.018	94.425	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.802	-0.887	95.680	0.008	0.008	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.906	0.959	99.173	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	235	CYS	0	0.016	0.012	101.845	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	ALA	0	0.009	0.011	104.441	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	THR	0	-0.013	-0.025	107.492	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	THR	0	-0.019	-0.008	109.155	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	ALA	0	0.001	-0.002	106.264	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	GLU	-1	-0.874	-0.930	104.114	0.006	0.006	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.897	0.944	96.787	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	242	TRP	0	0.023	0.016	99.146	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	LEU	0	-0.040	-0.018	97.437	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.870	0.919	90.812	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.013	-0.018	96.097	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	0.016	0.023	94.869	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLN	0	-0.025	-0.010	88.652	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	ALA	0	0.022	0.026	93.852	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.920	0.951	86.832	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	250	GLU	-1	-0.805	-0.881	93.736	0.008	0.008	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.032	-0.016	97.331	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	ARG	1	0.856	0.895	98.822	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	253	TYR	0	-0.044	-0.022	97.265	0.000	0.000	0.000	0.000	0.000	0.000
256	A	254	THR	0	0.025	0.009	101.159	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.030	-0.005	101.498	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	ILE	0	0.065	0.019	100.078	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ASN	0	-0.030	-0.024	102.051	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LEU	0	-0.063	-0.024	104.210	0.000	0.000	0.000	0.000	0.000	0.000
261	A	259	PHE	0	0.013	-0.018	105.462	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	GLY	0	0.082	0.064	109.587	0.000	0.000	0.000	0.000	0.000	0.000
263	A	261	LYS	1	0.858	0.940	112.913	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	262	THR	0	-0.004	-0.009	110.105	0.000	0.000	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.008	-0.007	112.625	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	TYR	0	0.017	0.013	106.407	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	GLN	0	-0.006	0.002	107.114	0.000	0.000	0.000	0.000	0.000	0.000
268	A	266	PHE	0	0.013	-0.011	103.901	0.000	0.000	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.913	0.963	98.205	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.008	-0.005	97.577	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.017	0.013	92.607	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	ALA	0	0.033	0.013	93.486	0.000	0.000	0.000	0.000	0.000	0.000
273	A	271	GLU	-1	-0.853	-0.917	86.839	0.009	0.009	0.000	0.000	0.000	0.000
274	A	272	ASN	0	0.014	-0.002	86.363	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	LYS	1	0.916	0.965	77.453	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	274	PHE	0	-0.012	-0.005	80.779	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	GLY	0	0.017	0.014	83.395	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	LEU	0	-0.023	-0.017	85.952	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	SER	0	0.016	0.001	89.556	0.000	0.000	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.957	0.974	92.645	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	279	PRO	0	-0.018	-0.014	95.073	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	SER	0	-0.024	-0.014	97.519	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.881	-0.936	100.736	0.005	0.005	0.000	0.000	0.000	0.000
284	A	282	PRO	0	-0.074	-0.026	104.190	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	SER	0	-0.005	-0.011	105.456	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.856	-0.928	108.163	0.005	0.005	0.000	0.000	0.000	0.000
287	A	285	PRO	0	-0.004	-0.004	111.010	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	THR	0	-0.044	-0.012	111.130	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ILE	0	-0.007	-0.001	112.728	0.000	0.000	0.000	0.000	0.000	0.000
290	A	288	THR	0	-0.012	-0.005	110.283	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.829	0.899	113.654	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.787	-0.877	115.451	0.007	0.007	0.000	0.000	0.000	0.000

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