FMO DATABASE

FMODB ID: 17GGZ

Calculation Name: 3WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOH

Chain ID: A

ChEMBL ID:

UniProt ID: K9M8L2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2639594.23291
FMO2-HF: Nuclear repulsion	2552914.326692
FMO2-HF: Total energy	-86679.906217
FMO2-MP2: Total energy	-86929.325265

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-1.71	2.393	0.554	-2.187	-2.47	0

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	7	LEU	0	-0.064	-0.022	3.491	-1.190	0.664	-0.012	-0.941	-0.900	-0.001
4	A	8	SER	0	-0.063	-0.041	3.582	-0.286	-0.099	0.002	-0.049	-0.140	0.000
5	A	9	GLY	0	0.012	0.016	4.741	-0.167	-0.114	-0.001	-0.003	-0.049	0.000
6	A	10	LYS	1	0.843	0.931	6.729	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.015	0.006	9.323	0.183	0.183	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.004	-0.004	11.667	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.011	-0.006	13.313	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.018	0.007	15.267	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.032	0.017	18.172	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.028	0.006	21.615	0.001	0.001	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.029	0.018	19.064	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.039	-0.031	19.342	0.018	0.018	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.913	0.923	21.567	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.044	0.033	21.992	0.005	0.005	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.046	0.009	20.028	0.025	0.025	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.087	0.040	18.485	0.033	0.033	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.887	0.955	17.255	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.005	0.000	15.593	0.055	0.055	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.026	-0.011	13.928	0.072	0.072	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.019	0.018	12.735	0.118	0.118	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.014	-0.001	11.463	0.152	0.152	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.770	0.852	7.773	-0.581	-0.581	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.015	-0.005	8.058	0.363	0.363	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.050	0.023	7.407	0.532	0.532	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.895	0.957	5.517	0.024	0.024	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.779	-0.833	3.585	1.381	2.237	0.082	-0.354	-0.584	0.001
29	A	33	GLY	0	0.046	0.030	2.718	-0.038	1.011	0.474	-0.841	-0.682	0.000
30	A	34	ALA	0	-0.021	-0.003	3.728	-1.797	-1.693	0.009	0.001	-0.115	0.000
31	A	35	ALA	0	0.020	0.009	7.199	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.014	-0.003	10.271	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.006	0.003	12.874	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.040	-0.039	15.905	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.041	0.020	18.739	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	40	TYR	0	-0.139	-0.106	22.178	0.004	0.004	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.062	0.037	24.887	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.028	-0.007	26.304	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.799	-0.860	27.475	0.135	0.135	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.742	-0.859	25.759	0.159	0.159	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.045	-0.035	24.579	0.013	0.013	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.024	0.014	23.266	0.005	0.005	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.017	0.029	20.990	0.022	0.022	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.902	0.937	19.677	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.876	-0.917	20.009	0.209	0.209	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.001	-0.013	16.051	0.017	0.017	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.044	-0.029	15.479	0.030	0.030	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.050	0.026	15.131	0.031	0.031	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.883	-0.907	14.160	0.243	0.243	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.017	-0.018	9.988	0.026	0.026	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.829	-0.888	10.678	0.387	0.387	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.831	0.912	12.538	-0.231	-0.231	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.097	-0.048	8.192	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.004	-0.006	8.379	0.029	0.029	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.004	0.002	7.726	0.144	0.144	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.005	-0.015	8.627	-0.212	-0.212	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.038	0.006	10.989	0.087	0.087	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.858	0.935	13.819	-0.384	-0.384	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.017	0.002	17.524	0.015	0.015	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.061	-0.085	18.462	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.876	0.940	23.328	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.033	-0.013	26.247	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.828	-0.904	27.909	0.107	0.107	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.055	-0.044	26.500	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.033	0.015	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.887	-0.945	32.618	0.083	0.083	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.013	0.007	32.274	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.866	-0.920	31.027	0.093	0.093	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.046	0.041	30.400	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.053	0.017	26.316	0.009	0.009	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.006	-0.044	26.568	0.013	0.013	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.880	0.946	26.841	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	77	CYS	0	0.026	0.022	23.552	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.059	0.031	21.920	0.016	0.016	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.924	0.958	21.992	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.002	0.016	23.565	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.018	0.013	17.492	0.010	0.010	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.074	-0.050	18.498	0.015	0.015	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.072	-0.031	19.513	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.855	-0.892	18.487	0.223	0.223	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.071	-0.034	13.699	0.024	0.024	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.047	0.038	14.459	0.017	0.017	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.059	-0.043	16.195	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.057	0.030	15.381	0.025	0.025	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.833	-0.886	12.665	0.231	0.231	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.003	0.003	10.654	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.030	0.000	14.811	0.023	0.023	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.015	0.011	15.751	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.031	-0.024	18.795	0.007	0.007	0.000	0.000	0.000	0.000
90	A	94	ASN	0	-0.003	-0.029	21.049	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.052	-0.008	22.985	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.042	0.012	25.880	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.051	-0.008	28.916	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.026	0.006	30.204	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.879	0.914	33.971	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.871	-0.905	37.013	0.065	0.065	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.039	0.017	39.473	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.004	-0.011	43.093	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.027	-0.001	45.014	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.004	0.010	45.905	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.072	-0.039	46.213	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.073	-0.021	41.737	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.957	0.963	44.154	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.856	-0.919	43.598	0.049	0.049	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.859	-0.919	42.609	0.054	0.054	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.839	-0.929	40.038	0.062	0.062	0.000	0.000	0.000	0.000
107	A	111	TYR	0	-0.017	-0.015	38.938	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.820	-0.923	38.713	0.065	0.065	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.031	0.007	36.631	0.005	0.005	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.045	0.004	34.352	0.008	0.008	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.053	0.041	33.730	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.053	-0.062	34.120	0.005	0.005	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.034	-0.046	30.633	0.007	0.007	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.058	-0.041	29.375	0.016	0.016	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.029	0.002	29.426	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.860	0.935	30.571	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.079	0.043	28.671	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.007	0.004	26.050	0.008	0.008	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.007	-0.001	26.868	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.045	-0.004	29.046	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.034	-0.001	22.843	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.003	0.009	24.007	0.007	0.007	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.882	0.933	25.430	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.064	-0.024	25.133	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.050	-0.027	21.108	0.007	0.007	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.059	-0.041	22.747	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.044	-0.002	25.050	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.033	-0.006	21.919	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.056	0.010	17.590	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.040	0.038	21.239	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.881	0.934	23.430	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.789	0.857	15.349	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.846	0.948	19.586	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.053	0.036	15.488	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.054	0.011	16.688	0.015	0.015	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.072	-0.040	15.329	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.010	-0.001	16.986	0.044	0.044	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.004	-0.008	15.868	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.019	-0.002	19.874	0.027	0.027	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.011	0.004	19.842	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.029	-0.036	23.759	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.064	0.084	26.607	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.084	0.037	28.132	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.018	-0.011	30.254	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.031	-0.026	31.707	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.068	-0.034	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.026	-0.012	32.977	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.013	0.025	35.839	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.009	-0.040	36.292	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ALA	0	0.004	0.003	38.470	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.005	-0.003	40.677	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	GLN	0	0.036	0.025	34.649	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.031	0.023	37.814	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	ASN	0	0.021	0.025	38.705	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.059	0.029	29.426	0.006	0.006	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.018	0.002	33.952	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.009	-0.025	34.914	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.027	0.016	33.345	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.866	0.947	26.932	-0.118	-0.118	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.025	0.026	30.847	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.001	-0.003	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.006	0.004	26.281	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.006	0.015	28.764	0.003	0.003	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.013	-0.011	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.001	0.013	28.372	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.004	-0.021	24.832	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.898	0.964	27.302	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.030	-0.025	29.663	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.043	0.019	25.379	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.011	0.005	25.692	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.916	0.937	26.665	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.877	-0.891	29.286	0.055	0.055	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.013	-0.008	24.269	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.023	0.024	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.926	-0.961	25.519	0.007	0.007	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.808	0.904	25.126	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.043	-0.036	18.881	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.042	0.001	20.161	0.007	0.007	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.856	0.934	14.896	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.031	0.005	20.598	0.025	0.025	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.001	-0.013	19.987	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.008	0.003	22.517	0.016	0.016	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.002	-0.002	19.327	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.115	0.013	22.781	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.076	-0.030	22.709	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.035	0.013	25.013	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.034	-0.013	27.867	0.006	0.006	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.041	-0.016	22.981	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.008	0.046	26.104	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.060	-0.079	23.543	0.010	0.010	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.886	-0.924	25.806	0.130	0.130	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.872	0.901	35.565	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.036	-0.038	31.316	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ASP	-1	-0.799	-0.858	34.802	0.026	0.026	0.000	0.000	0.000	0.000
195	A	209	PRO	0	-0.010	0.004	35.355	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.000	-0.001	30.128	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.046	0.032	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	212	MET	0	-0.038	-0.011	25.280	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.919	0.962	30.585	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	214	ARG	1	0.761	0.848	22.494	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	215	PHE	0	0.038	0.016	27.530	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.006	0.002	24.156	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.848	0.880	17.490	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.024	0.005	19.090	0.006	0.006	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.806	-0.890	14.793	0.182	0.182	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.748	-0.832	15.288	0.088	0.088	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.008	0.000	17.426	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.020	-0.005	13.868	0.011	0.011	0.000	0.000	0.000	0.000
209	A	223	GLY	0	0.007	0.005	12.669	0.060	0.060	0.000	0.000	0.000	0.000
210	A	224	LEU	0	0.000	0.013	13.462	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	VAL	0	0.009	-0.012	14.275	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.008	0.005	9.730	0.014	0.014	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.008	0.006	11.479	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	228	LEU	0	-0.029	-0.009	13.106	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	229	ALA	0	-0.008	0.021	11.860	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	230	GLY	0	0.017	0.022	10.579	0.014	0.014	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.853	-0.924	10.624	-0.100	-0.100	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.914	-0.950	11.449	-0.376	-0.376	0.000	0.000	0.000	0.000
219	A	233	SER	0	-0.038	-0.036	14.256	0.015	0.015	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.012	-0.014	16.414	0.030	0.030	0.000	0.000	0.000	0.000
221	A	235	TYR	0	0.011	0.009	17.923	0.009	0.009	0.000	0.000	0.000	0.000
222	A	236	ILE	0	-0.046	-0.011	19.164	0.004	0.004	0.000	0.000	0.000	0.000
223	A	237	THR	0	0.046	0.009	21.105	0.020	0.020	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.020	0.017	23.644	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	239	GLN	0	-0.033	-0.017	23.875	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.013	-0.020	25.075	0.012	0.012	0.000	0.000	0.000	0.000
227	A	241	VAL	0	-0.004	0.007	21.487	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	242	CYS	0	0.010	0.011	23.640	0.015	0.015	0.000	0.000	0.000	0.000
229	A	243	VAL	0	-0.025	-0.014	20.381	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.749	-0.893	23.633	0.058	0.058	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.020	0.007	25.975	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	246	GLY	0	-0.006	-0.019	27.533	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	247	MET	0	-0.082	-0.033	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.038	-0.023	30.601	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	249	MET	0	-0.027	0.005	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)