FMO DATABASE

FMODB ID: 5N9MZ

Calculation Name: 2C2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG81

Base Structure: X-ray

Registration Date: 2023-09-26

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3457084.318276
FMO2-HF: Nuclear repulsion	3354755.774821
FMO2-HF: Total energy	-102328.543456
FMO2-MP2: Total energy	-102629.728983

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-5.34	-1.133	2.435	-3.421	-3.22	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / 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	4	ILE	0	-0.022	-0.018	3.803	0.462	1.962	-0.007	-0.843	-0.649	0.005
4	A	5	MET	0	-0.036	-0.008	6.664	0.374	0.374	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.017	-0.005	8.631	0.170	0.170	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.734	-0.878	12.159	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.061	0.028	14.200	0.031	0.031	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.775	0.874	15.384	0.257	0.257	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.042	0.022	17.170	0.024	0.024	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.005	-0.013	17.517	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.805	0.879	20.117	0.166	0.166	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.861	-0.908	22.371	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.823	-0.871	22.122	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.001	0.001	23.815	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.022	-0.021	26.554	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.024	0.018	27.827	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.833	-0.904	28.899	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.005	-0.021	30.083	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.884	0.950	32.399	0.084	0.084	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.069	-0.036	31.713	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.777	0.850	31.878	0.148	0.148	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.020	-0.005	36.431	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.002	0.004	38.288	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.010	-0.006	39.713	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.058	-0.027	39.450	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.887	-0.915	42.430	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.006	0.008	44.201	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.089	-0.044	45.749	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.010	0.000	47.583	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.844	0.919	43.912	0.079	0.079	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.030	-0.013	42.681	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.007	-0.004	39.170	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.040	0.012	41.668	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.042	-0.016	35.820	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.046	0.004	39.972	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.044	-0.024	37.965	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.009	0.012	40.789	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.016	-0.004	39.193	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.005	0.006	42.091	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.004	-0.003	43.072	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.926	-0.962	42.377	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.750	-0.847	36.531	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.021	0.001	36.396	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.005	0.002	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.001	-0.036	33.834	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.067	-0.045	36.043	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.064	-0.031	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.020	-0.008	28.580	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.023	0.011	32.837	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.955	0.978	34.836	0.033	0.033	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.013	-0.001	31.477	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.897	0.954	32.054	0.088	0.088	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.060	0.032	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.003	0.008	32.958	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.818	-0.900	29.155	-0.099	-0.099	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.004	0.010	32.202	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.032	0.018	35.356	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.802	0.894	29.441	0.079	0.079	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.028	-0.024	31.778	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.016	0.019	34.699	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.038	-0.008	35.173	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.044	0.017	38.968	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.028	39.360	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.002	0.007	41.694	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.839	0.908	39.312	0.043	0.043	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.823	0.881	44.117	0.050	0.050	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.816	-0.901	43.195	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.002	-0.003	45.892	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.057	0.035	46.835	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.036	-0.015	46.611	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.928	-0.961	47.852	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.014	0.018	48.065	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.032	0.011	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.061	-0.003	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.015	-0.006	52.190	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.072	0.050	52.436	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.025	0.022	45.811	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.010	-0.027	49.420	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.892	-0.936	51.357	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.037	-0.021	47.763	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.018	-0.008	45.963	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.809	-0.866	48.315	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.787	-0.855	50.227	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.010	-0.019	44.562	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.017	0.021	46.914	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.018	-0.004	48.659	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.048	-0.029	48.525	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.027	-0.019	48.531	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.856	-0.915	47.227	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.133	-0.046	44.409	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.012	0.025	41.452	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.016	-0.003	39.952	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.014	-0.038	39.922	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.035	0.004	35.303	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.037	0.009	38.588	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.057	-0.034	33.766	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.011	0.030	36.008	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.026	-0.022	35.875	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.047	0.016	38.471	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.008	-0.004	42.198	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.889	0.930	41.015	0.048	0.048	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.064	-0.014	45.743	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.042	-0.016	46.286	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.861	-0.932	45.849	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.843	-0.943	39.546	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.054	-0.035	41.764	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.019	0.011	43.169	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.016	-0.008	44.225	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.017	-0.020	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.907	-0.953	42.544	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.761	0.870	44.769	0.051	0.051	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.029	-0.002	41.845	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.817	-0.908	45.014	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.028	-0.017	42.169	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.034	-0.020	41.576	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.811	0.914	42.107	0.065	0.065	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.763	-0.869	37.698	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.008	-0.003	36.141	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.846	-0.960	33.109	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.039	-0.008	32.909	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.067	-0.055	31.715	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.056	0.061	35.634	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.053	0.013	38.784	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.012	-0.019	40.275	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.072	-0.066	37.648	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.001	0.012	33.761	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.013	0.005	36.852	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.900	0.945	39.418	0.097	0.097	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.014	0.011	31.488	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.048	-0.027	35.704	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.046	-0.022	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.009	0.013	37.237	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.051	-0.036	38.290	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.030	-0.023	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.005	0.003	37.227	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.025	-0.003	35.729	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.040	0.025	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.008	0.019	29.879	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.009	0.009	28.487	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.020	0.016	23.409	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.015	0.002	23.809	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.819	0.882	24.252	0.161	0.161	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.025	0.004	23.385	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.018	-0.013	19.090	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.005	0.000	19.615	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.001	0.007	21.151	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.002	-0.002	15.577	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.000	-0.003	15.281	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.888	0.918	17.102	0.285	0.285	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.758	0.876	18.001	0.381	0.381	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.004	-0.018	12.284	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.931	-0.946	14.884	-0.607	-0.607	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.045	-0.008	12.783	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.026	-0.010	16.456	0.070	0.070	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.013	-0.020	19.285	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.013	-0.001	21.833	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.041	-0.022	23.430	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.011	0.018	19.727	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	HIS	0	0.004	0.001	20.523	0.062	0.062	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.012	-0.021	19.451	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.028	0.023	19.167	0.049	0.049	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.020	-0.012	19.670	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.003	0.008	18.229	0.033	0.033	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.051	0.022	22.158	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.896	0.937	25.063	0.112	0.112	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.035	0.019	27.430	0.013	0.013	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.030	-0.016	29.105	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.046	0.032	29.218	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.002	-0.010	23.272	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.058	0.027	25.293	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.923	0.956	26.253	0.128	0.128	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.020	0.020	28.837	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.020	0.014	22.419	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.046	0.022	26.668	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.024	0.004	27.799	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.037	-0.011	26.278	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.020	-0.012	22.379	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.011	0.000	26.531	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.861	0.933	29.494	0.222	0.222	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.990	0.972	30.249	0.146	0.146	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.040	-0.030	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.832	-0.857	25.905	-0.260	-0.260	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.018	-0.016	26.400	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.035	0.035	23.450	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.010	-0.004	24.647	0.038	0.038	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.011	-0.012	24.042	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.013	-0.004	23.630	0.027	0.027	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.026	-0.012	24.311	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.011	0.003	23.611	0.020	0.020	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.015	-0.013	25.762	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.068	0.020	26.992	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.028	-0.001	28.641	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.042	-0.014	25.653	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.985	0.989	27.826	0.119	0.119	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.907	-0.967	24.200	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.066	0.025	20.792	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.060	0.031	19.258	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.007	0.010	19.628	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.028	-0.012	22.031	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.001	-0.027	16.774	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.829	0.916	16.374	0.166	0.166	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.092	-0.056	17.085	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.040	-0.002	16.642	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.803	-0.876	15.603	-0.640	-0.640	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.026	-0.011	14.684	-0.118	-0.118	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.022	0.012	14.512	0.100	0.100	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.020	-0.008	15.500	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.010	0.011	16.502	0.048	0.048	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.011	-0.018	18.275	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.072	-0.055	21.125	0.020	0.020	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.048	-0.010	22.007	0.019	0.019	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.073	-0.047	21.459	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.027	0.013	19.666	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.046	-0.038	14.972	0.033	0.033	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.010	0.012	16.744	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.032	-0.025	13.343	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.071	-0.003	12.994	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.056	0.016	9.685	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.836	-0.888	11.086	-0.238	-0.238	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.087	-0.015	14.127	0.010	0.010	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.024	0.014	10.147	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.883	0.940	12.271	0.818	0.818	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.030	-0.001	8.509	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.026	-0.010	7.941	0.234	0.234	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.052	-0.009	9.238	0.009	0.009	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.018	0.013	9.875	-0.304	-0.304	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.019	0.003	10.339	0.215	0.215	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.031	-0.031	12.147	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.806	-0.900	13.577	-0.237	-0.237	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.060	-0.043	15.524	0.027	0.027	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.018	-0.005	19.273	0.031	0.031	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.007	-0.005	19.681	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.036	-0.007	22.060	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.930	0.954	23.420	0.010	0.010	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.008	0.004	21.796	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.910	-0.963	25.193	0.035	0.035	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.921	-0.947	21.799	0.080	0.080	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.077	-0.034	23.114	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.078	-0.045	22.690	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.031	0.019	17.429	0.007	0.007	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.052	0.029	16.772	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.715	-0.854	17.191	-0.163	-0.163	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.050	-0.025	10.991	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.049	0.039	12.259	0.021	0.021	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.011	-0.007	9.435	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.848	-0.933	7.495	0.409	0.409	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.086	-0.046	7.280	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.036	-0.035	4.004	-0.633	-0.510	0.000	-0.048	-0.075	0.000
249	A	250	GLU	-1	-0.926	-0.941	2.481	-0.005	1.064	2.145	-1.645	-1.569	-0.015
250	A	251	LEU	0	0.007	-0.004	2.759	-4.351	-2.871	0.298	-0.880	-0.898	-0.011
251	A	252	ALA	0	-0.014	0.010	5.314	0.138	0.173	-0.001	-0.005	-0.029	0.000
252	A	253	GLY	0	0.033	0.019	5.247	-1.467	-1.467	0.000	0.000	0.000	0.000
253	A	254	HIS	0	0.003	-0.012	7.042	-0.495	-0.495	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.046	0.025	6.829	0.241	0.241	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.015	0.010	9.241	0.073	0.073	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.021	0.001	11.496	0.043	0.043	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.072	-0.022	12.747	0.033	0.033	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.047	0.012	15.916	0.036	0.036	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.020	-0.034	15.855	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.076	0.044	15.870	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.076	0.023	16.488	0.016	0.016	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.012	0.006	19.356	0.024	0.024	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.028	-0.034	19.571	0.022	0.022	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.044	0.036	19.272	0.013	0.013	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.013	-0.013	22.892	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.847	0.917	25.581	0.121	0.121	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.044	0.017	25.236	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.009	0.008	24.192	0.008	0.008	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.016	0.020	28.652	0.008	0.008	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.003	-0.010	30.851	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.002	-0.014	29.417	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.056	-0.036	31.962	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.013	-0.001	34.262	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.030	0.019	34.784	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.763	-0.845	32.781	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.075	-0.035	37.073	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.060	0.043	39.838	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.823	-0.892	37.003	-0.117	-0.117	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.788	0.881	35.589	0.129	0.129	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.926	0.981	42.243	0.090	0.090	0.000	0.000	0.000	0.000

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