FMO DATABASE

FMODB ID: QY52Y

Calculation Name: 3NCY-W-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCY

Chain ID: W

ChEMBL ID:

UniProt ID: P60066

Base Structure: X-ray

Registration Date: 2023-06-26

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2121458.386733
FMO2-HF: Nuclear repulsion	2038533.677581
FMO2-HF: Total energy	-82924.709151
FMO2-MP2: Total energy	-83161.845592

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(W:1:GLU)

Summations of interaction energy for fragment #1(W:1:GLU)

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.
-35.972	-32.755	1.248	-1.765	-2.7	0.007

Interaction energy analysis for fragmet #1(W:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.986

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	W	3	VAL	0	0.019	-0.004	3.805	-3.630	-1.935	-0.022	-0.707	-0.966	0.004
4	W	4	MET	0	0.017	0.016	5.849	-2.902	-2.902	0.000	0.000	0.000	0.000
5	W	5	THR	0	-0.010	-0.001	9.160	-1.807	-1.807	0.000	0.000	0.000	0.000
6	W	6	GLN	0	0.038	0.017	11.497	0.059	0.059	0.000	0.000	0.000	0.000
7	W	7	SER	0	-0.007	0.021	14.717	-0.300	-0.300	0.000	0.000	0.000	0.000
8	W	8	PRO	0	0.051	0.010	18.207	-0.165	-0.165	0.000	0.000	0.000	0.000
9	W	9	ALA	0	0.055	0.027	18.881	0.214	0.214	0.000	0.000	0.000	0.000
10	W	10	ILE	0	0.007	0.000	19.835	-0.009	-0.009	0.000	0.000	0.000	0.000
11	W	11	MET	0	-0.027	-0.002	23.337	-0.018	-0.018	0.000	0.000	0.000	0.000
12	W	12	SER	0	0.032	0.009	26.143	-0.140	-0.140	0.000	0.000	0.000	0.000
13	W	13	ALA	0	-0.032	-0.005	29.620	-0.046	-0.046	0.000	0.000	0.000	0.000
14	W	14	SER	0	-0.034	-0.036	32.034	-0.072	-0.072	0.000	0.000	0.000	0.000
15	W	15	PRO	0	0.024	-0.003	35.055	0.125	0.125	0.000	0.000	0.000	0.000
16	W	16	GLY	0	0.020	0.021	35.881	-0.205	-0.205	0.000	0.000	0.000	0.000
17	W	17	GLU	-1	-0.862	-0.907	32.910	8.807	8.807	0.000	0.000	0.000	0.000
18	W	18	LYS	1	0.992	0.998	30.326	-8.982	-8.982	0.000	0.000	0.000	0.000
19	W	19	VAL	0	0.000	0.006	26.192	0.137	0.137	0.000	0.000	0.000	0.000
20	W	20	THR	0	-0.056	-0.054	24.430	-0.027	-0.027	0.000	0.000	0.000	0.000
21	W	21	MET	0	-0.013	0.033	20.541	0.209	0.209	0.000	0.000	0.000	0.000
22	W	22	THR	0	-0.023	-0.023	18.944	0.138	0.138	0.000	0.000	0.000	0.000
23	W	23	CYS	0	-0.061	-0.030	13.541	0.458	0.458	0.000	0.000	0.000	0.000
24	W	24	SER	0	-0.016	0.022	13.278	-0.121	-0.121	0.000	0.000	0.000	0.000
25	W	25	ALA	0	0.061	0.015	10.080	0.623	0.623	0.000	0.000	0.000	0.000
26	W	26	SER	0	-0.051	-0.013	6.504	0.408	0.408	0.000	0.000	0.000	0.000
27	W	27	SER	0	0.006	-0.001	7.637	-0.632	-0.632	0.000	0.000	0.000	0.000
28	W	28	SER	0	0.014	-0.006	9.847	-0.459	-0.459	0.000	0.000	0.000	0.000
29	W	29	VAL	0	-0.003	0.001	9.179	1.039	1.039	0.000	0.000	0.000	0.000
30	W	30	ASN	0	-0.024	-0.008	11.931	-1.013	-1.013	0.000	0.000	0.000	0.000
31	W	36	TYR	0	-0.010	-0.006	14.460	0.012	0.012	0.000	0.000	0.000	0.000
32	W	37	MET	0	-0.010	0.012	11.703	1.344	1.344	0.000	0.000	0.000	0.000
33	W	38	HIS	0	-0.018	-0.017	13.890	-1.754	-1.754	0.000	0.000	0.000	0.000
34	W	39	TRP	0	0.050	0.010	15.770	0.767	0.767	0.000	0.000	0.000	0.000
35	W	40	TYR	0	-0.048	-0.039	15.122	-1.278	-1.278	0.000	0.000	0.000	0.000
36	W	41	GLN	0	-0.006	-0.009	19.638	0.105	0.105	0.000	0.000	0.000	0.000
37	W	42	GLN	0	-0.044	-0.030	19.670	0.089	0.089	0.000	0.000	0.000	0.000
38	W	43	LYS	1	0.885	0.931	22.398	-9.937	-9.937	0.000	0.000	0.000	0.000
39	W	44	SER	0	0.057	0.033	25.663	-0.175	-0.175	0.000	0.000	0.000	0.000
40	W	45	GLY	0	0.016	0.016	22.786	-0.238	-0.238	0.000	0.000	0.000	0.000
41	W	46	THR	0	-0.059	-0.037	23.163	0.323	0.323	0.000	0.000	0.000	0.000
42	W	47	SER	0	0.018	0.008	22.404	0.396	0.396	0.000	0.000	0.000	0.000
43	W	48	PRO	0	0.017	0.001	18.411	-0.472	-0.472	0.000	0.000	0.000	0.000
44	W	49	LYS	1	0.968	1.005	21.357	-10.918	-10.918	0.000	0.000	0.000	0.000
45	W	50	ARG	1	0.947	0.964	21.338	-10.629	-10.629	0.000	0.000	0.000	0.000
46	W	51	TRP	0	-0.015	-0.026	21.589	-0.549	-0.549	0.000	0.000	0.000	0.000
47	W	52	ILE	0	0.001	0.002	20.581	-0.410	-0.410	0.000	0.000	0.000	0.000
48	W	53	TYR	0	0.011	0.028	19.247	0.753	0.753	0.000	0.000	0.000	0.000
49	W	54	ASP	-1	-0.800	-0.912	18.689	12.808	12.808	0.000	0.000	0.000	0.000
50	W	55	THR	0	-0.015	0.015	18.307	-0.279	-0.279	0.000	0.000	0.000	0.000
51	W	56	SER	0	-0.060	-0.047	19.829	-0.086	-0.086	0.000	0.000	0.000	0.000
52	W	57	LYS	1	0.850	0.930	22.900	-12.303	-12.303	0.000	0.000	0.000	0.000
53	W	58	LEU	0	0.042	0.024	24.116	0.395	0.395	0.000	0.000	0.000	0.000
54	W	59	ALA	0	-0.034	-0.015	24.833	-0.099	-0.099	0.000	0.000	0.000	0.000
55	W	60	SER	0	-0.001	-0.010	26.710	-0.099	-0.099	0.000	0.000	0.000	0.000
56	W	61	GLY	0	0.001	0.004	29.973	-0.215	-0.215	0.000	0.000	0.000	0.000
57	W	62	VAL	0	-0.041	-0.001	26.292	-0.148	-0.148	0.000	0.000	0.000	0.000
58	W	63	PRO	0	0.050	0.034	29.689	-0.149	-0.149	0.000	0.000	0.000	0.000
59	W	64	ALA	0	0.035	-0.006	30.980	0.227	0.227	0.000	0.000	0.000	0.000
60	W	65	ARG	1	0.789	0.882	31.685	-8.821	-8.821	0.000	0.000	0.000	0.000
61	W	66	PHE	0	0.013	0.009	25.686	0.174	0.174	0.000	0.000	0.000	0.000
62	W	67	SER	0	0.005	0.005	26.654	-0.149	-0.149	0.000	0.000	0.000	0.000
63	W	68	GLY	0	0.014	0.015	22.832	0.266	0.266	0.000	0.000	0.000	0.000
64	W	69	SER	0	-0.027	-0.018	21.984	-0.355	-0.355	0.000	0.000	0.000	0.000
65	W	70	GLY	0	0.059	0.019	19.857	0.507	0.507	0.000	0.000	0.000	0.000
66	W	71	SER	0	-0.028	-0.027	18.089	-0.326	-0.326	0.000	0.000	0.000	0.000
67	W	72	GLY	0	0.051	0.033	15.435	-0.006	-0.006	0.000	0.000	0.000	0.000
68	W	73	THR	0	0.018	0.006	12.456	0.691	0.691	0.000	0.000	0.000	0.000
69	W	74	SER	0	0.001	0.016	14.398	0.392	0.392	0.000	0.000	0.000	0.000
70	W	75	TYR	0	-0.031	-0.018	14.396	-1.184	-1.184	0.000	0.000	0.000	0.000
71	W	76	SER	0	-0.007	-0.018	17.985	0.243	0.243	0.000	0.000	0.000	0.000
72	W	77	LEU	0	-0.041	0.003	20.327	-0.349	-0.349	0.000	0.000	0.000	0.000
73	W	78	THR	0	-0.048	-0.034	22.306	-0.171	-0.171	0.000	0.000	0.000	0.000
74	W	79	ILE	0	0.029	0.002	25.969	-0.027	-0.027	0.000	0.000	0.000	0.000
75	W	80	SER	0	-0.045	-0.020	29.247	-0.065	-0.065	0.000	0.000	0.000	0.000
76	W	81	SER	0	0.032	0.022	32.752	-0.070	-0.070	0.000	0.000	0.000	0.000
77	W	82	MET	0	-0.033	-0.008	30.568	0.221	0.221	0.000	0.000	0.000	0.000
78	W	83	GLU	-1	-0.881	-0.950	32.326	7.818	7.818	0.000	0.000	0.000	0.000
79	W	84	ALA	0	0.011	0.005	32.544	0.254	0.254	0.000	0.000	0.000	0.000
80	W	85	GLU	-1	-0.903	-0.964	32.307	8.797	8.797	0.000	0.000	0.000	0.000
81	W	86	ASP	-1	-0.730	-0.829	28.758	9.823	9.823	0.000	0.000	0.000	0.000
82	W	87	ALA	0	0.012	0.040	27.485	0.481	0.481	0.000	0.000	0.000	0.000
83	W	88	ALA	0	-0.031	-0.025	24.789	-0.048	-0.048	0.000	0.000	0.000	0.000
84	W	89	THR	0	0.011	0.015	19.120	0.056	0.056	0.000	0.000	0.000	0.000
85	W	90	TYR	0	-0.039	-0.035	19.981	0.049	0.049	0.000	0.000	0.000	0.000
86	W	91	TYR	0	-0.017	-0.016	14.377	0.455	0.455	0.000	0.000	0.000	0.000
87	W	93	GLN	0	0.046	0.029	10.919	-0.036	-0.036	0.000	0.000	0.000	0.000
88	W	94	GLN	0	0.070	0.020	5.988	-2.626	-2.626	0.000	0.000	0.000	0.000
89	W	95	TRP	0	-0.021	-0.028	9.063	1.382	1.382	0.000	0.000	0.000	0.000
90	W	96	SER	0	-0.026	0.000	9.678	-0.522	-0.522	0.000	0.000	0.000	0.000
91	W	97	TYR	0	-0.002	0.005	5.352	-0.348	-0.348	0.000	0.000	0.000	0.000
92	W	98	ASN	0	-0.025	0.019	5.072	-3.397	-3.397	0.000	0.000	0.000	0.000
93	W	99	PRO	0	0.023	-0.008	2.640	1.529	2.844	1.270	-1.021	-1.564	0.003
94	W	100	PRO	0	0.021	0.020	4.998	2.406	2.451	-0.001	-0.002	-0.042	0.000
95	W	101	THR	0	-0.044	-0.025	3.946	-0.149	0.013	0.001	-0.035	-0.128	0.000
96	W	102	PHE	0	0.028	-0.012	7.421	-2.938	-2.938	0.000	0.000	0.000	0.000
97	W	103	GLY	0	0.035	0.011	8.933	1.888	1.888	0.000	0.000	0.000	0.000
98	W	104	GLY	0	-0.048	-0.028	11.360	-0.142	-0.142	0.000	0.000	0.000	0.000
99	W	105	GLY	0	-0.002	0.007	13.234	-0.703	-0.703	0.000	0.000	0.000	0.000
100	W	106	THR	0	-0.041	-0.023	16.289	0.091	0.091	0.000	0.000	0.000	0.000
101	W	107	LYS	1	0.819	0.892	19.512	-11.654	-11.654	0.000	0.000	0.000	0.000
102	W	108	LEU	0	-0.013	-0.005	22.530	-0.217	-0.217	0.000	0.000	0.000	0.000
103	W	109	GLU	-1	-0.822	-0.890	25.675	10.502	10.502	0.000	0.000	0.000	0.000
104	W	110	ILE	0	0.058	0.023	29.046	-0.053	-0.053	0.000	0.000	0.000	0.000
105	W	111	LYS	1	0.859	0.944	32.551	-8.872	-8.872	0.000	0.000	0.000	0.000
106	W	112	ARG	1	0.829	0.903	34.974	-7.698	-7.698	0.000	0.000	0.000	0.000
107	W	113	ALA	0	0.006	0.003	38.491	0.050	0.050	0.000	0.000	0.000	0.000
108	W	114	ASP	-1	-0.808	-0.904	39.532	7.760	7.760	0.000	0.000	0.000	0.000
109	W	115	ALA	0	-0.019	0.000	41.460	-0.187	-0.187	0.000	0.000	0.000	0.000
110	W	116	ALA	0	0.037	0.011	42.429	0.161	0.161	0.000	0.000	0.000	0.000
111	W	117	PRO	0	-0.016	-0.012	42.392	-0.032	-0.032	0.000	0.000	0.000	0.000
112	W	118	THR	0	-0.025	0.007	44.416	-0.217	-0.217	0.000	0.000	0.000	0.000
113	W	119	VAL	0	-0.021	-0.013	45.512	0.037	0.037	0.000	0.000	0.000	0.000
114	W	120	SER	0	0.009	0.018	46.872	-0.241	-0.241	0.000	0.000	0.000	0.000
115	W	121	ILE	0	-0.014	-0.009	47.400	0.161	0.161	0.000	0.000	0.000	0.000
116	W	122	PHE	0	-0.005	-0.010	47.320	-0.119	-0.119	0.000	0.000	0.000	0.000
117	W	123	PRO	0	0.009	0.014	50.001	0.084	0.084	0.000	0.000	0.000	0.000
118	W	124	PRO	0	-0.015	-0.006	50.415	0.082	0.082	0.000	0.000	0.000	0.000
119	W	125	SER	0	0.026	0.019	50.494	-0.100	-0.100	0.000	0.000	0.000	0.000
120	W	126	SER	0	0.071	0.011	52.609	-0.003	-0.003	0.000	0.000	0.000	0.000
121	W	127	GLU	-1	-0.881	-0.935	51.826	5.963	5.963	0.000	0.000	0.000	0.000
122	W	128	GLN	0	-0.026	0.008	47.823	0.205	0.205	0.000	0.000	0.000	0.000
123	W	129	LEU	0	0.032	0.019	51.494	0.012	0.012	0.000	0.000	0.000	0.000
124	W	130	THR	0	-0.086	-0.043	54.363	-0.072	-0.072	0.000	0.000	0.000	0.000
125	W	131	SER	0	-0.047	-0.037	50.920	0.008	0.008	0.000	0.000	0.000	0.000
126	W	132	GLY	0	-0.019	0.009	51.357	0.074	0.074	0.000	0.000	0.000	0.000
127	W	133	GLY	0	-0.002	0.002	49.065	0.111	0.111	0.000	0.000	0.000	0.000
128	W	134	ALA	0	-0.010	-0.009	48.980	-0.131	-0.131	0.000	0.000	0.000	0.000
129	W	135	SER	0	0.027	-0.002	45.473	0.182	0.182	0.000	0.000	0.000	0.000
130	W	136	VAL	0	-0.038	-0.002	47.200	-0.086	-0.086	0.000	0.000	0.000	0.000
131	W	137	VAL	0	0.025	0.016	43.649	0.192	0.192	0.000	0.000	0.000	0.000
132	W	138	CYS	0	-0.101	-0.047	44.117	-0.090	-0.090	0.000	0.000	0.000	0.000
133	W	139	PHE	0	-0.014	-0.012	42.032	0.188	0.188	0.000	0.000	0.000	0.000
134	W	140	LEU	0	0.010	0.009	41.108	-0.164	-0.164	0.000	0.000	0.000	0.000
135	W	141	ASN	0	0.042	0.000	40.895	0.333	0.333	0.000	0.000	0.000	0.000
136	W	142	ASN	0	-0.006	-0.015	40.685	-0.170	-0.170	0.000	0.000	0.000	0.000
137	W	143	PHE	0	-0.041	0.005	36.687	-0.147	-0.147	0.000	0.000	0.000	0.000
138	W	144	TYR	0	0.019	0.014	33.559	0.230	0.230	0.000	0.000	0.000	0.000
139	W	145	PRO	0	0.033	0.003	34.741	-0.192	-0.192	0.000	0.000	0.000	0.000
140	W	146	LYS	1	0.894	0.916	28.069	-10.539	-10.539	0.000	0.000	0.000	0.000
141	W	147	ASP	-1	-0.918	-0.955	32.799	9.377	9.377	0.000	0.000	0.000	0.000
142	W	148	ILE	0	-0.005	-0.001	34.987	-0.310	-0.310	0.000	0.000	0.000	0.000
143	W	149	ASN	0	-0.004	-0.012	36.990	0.161	0.161	0.000	0.000	0.000	0.000
144	W	150	VAL	0	0.011	0.017	39.284	-0.175	-0.175	0.000	0.000	0.000	0.000
145	W	151	LYS	1	0.854	0.930	41.161	-7.563	-7.563	0.000	0.000	0.000	0.000
146	W	152	TRP	0	0.044	0.008	37.926	0.001	0.001	0.000	0.000	0.000	0.000
147	W	153	LYS	1	0.832	0.922	43.524	-7.274	-7.274	0.000	0.000	0.000	0.000
148	W	154	LYS	1	0.953	0.938	46.742	-6.341	-6.341	0.000	0.000	0.000	0.000
149	W	155	ILE	0	-0.047	-0.012	50.246	-0.045	-0.045	0.000	0.000	0.000	0.000
150	W	156	ASP	-1	-0.719	-0.877	52.822	5.612	5.612	0.000	0.000	0.000	0.000
151	W	157	GLY	0	-0.032	-0.009	54.636	-0.064	-0.064	0.000	0.000	0.000	0.000
152	W	158	SER	0	0.008	0.004	52.114	0.085	0.085	0.000	0.000	0.000	0.000
153	W	159	GLU	-1	-0.912	-0.949	47.148	6.675	6.675	0.000	0.000	0.000	0.000
154	W	160	ARG	1	0.869	0.964	44.319	-6.971	-6.971	0.000	0.000	0.000	0.000
155	W	161	GLN	0	0.039	0.011	40.535	-0.024	-0.024	0.000	0.000	0.000	0.000
156	W	162	ASN	0	-0.001	-0.020	39.880	0.040	0.040	0.000	0.000	0.000	0.000
157	W	163	GLY	0	0.081	0.038	40.469	-0.187	-0.187	0.000	0.000	0.000	0.000
158	W	164	VAL	0	-0.046	-0.020	39.300	-0.089	-0.089	0.000	0.000	0.000	0.000
159	W	165	LEU	0	-0.003	0.005	36.736	0.268	0.268	0.000	0.000	0.000	0.000
160	W	166	ASN	0	0.028	0.008	35.378	-0.360	-0.360	0.000	0.000	0.000	0.000
161	W	167	SER	0	-0.011	0.002	33.397	0.264	0.264	0.000	0.000	0.000	0.000
162	W	168	TRP	0	-0.018	-0.018	31.660	-0.285	-0.285	0.000	0.000	0.000	0.000
163	W	169	THR	0	0.002	0.003	32.203	0.207	0.207	0.000	0.000	0.000	0.000
164	W	170	ASP	-1	-0.924	-0.958	28.115	10.705	10.705	0.000	0.000	0.000	0.000
165	W	171	GLN	0	-0.008	-0.033	31.041	0.227	0.227	0.000	0.000	0.000	0.000
166	W	172	ASP	-1	-0.825	-0.895	33.218	7.962	7.962	0.000	0.000	0.000	0.000
167	W	173	SER	0	-0.026	-0.025	34.413	-0.028	-0.028	0.000	0.000	0.000	0.000
168	W	174	LYS	1	0.904	0.945	35.869	-7.266	-7.266	0.000	0.000	0.000	0.000
169	W	175	ASP	-1	-0.781	-0.848	38.873	7.402	7.402	0.000	0.000	0.000	0.000
170	W	176	SER	0	-0.002	0.017	35.495	-0.026	-0.026	0.000	0.000	0.000	0.000
171	W	177	THR	0	-0.089	-0.055	36.318	0.119	0.119	0.000	0.000	0.000	0.000
172	W	178	TYR	0	-0.012	-0.011	31.250	0.186	0.186	0.000	0.000	0.000	0.000
173	W	179	SER	0	0.022	-0.001	36.189	-0.333	-0.333	0.000	0.000	0.000	0.000
174	W	180	MET	0	-0.029	-0.006	36.251	0.223	0.223	0.000	0.000	0.000	0.000
175	W	181	SER	0	0.007	0.019	37.493	-0.331	-0.331	0.000	0.000	0.000	0.000
176	W	182	SER	0	0.051	0.013	38.446	0.117	0.117	0.000	0.000	0.000	0.000
177	W	183	THR	0	-0.020	-0.016	40.173	-0.318	-0.318	0.000	0.000	0.000	0.000
178	W	184	LEU	0	-0.040	-0.022	41.945	0.145	0.145	0.000	0.000	0.000	0.000
179	W	185	THR	0	0.005	0.004	43.220	-0.109	-0.109	0.000	0.000	0.000	0.000
180	W	186	LEU	0	-0.053	-0.030	45.138	0.074	0.074	0.000	0.000	0.000	0.000
181	W	187	THR	0	0.021	-0.009	47.561	0.063	0.063	0.000	0.000	0.000	0.000
182	W	188	LYS	1	0.844	0.914	50.346	-5.623	-5.623	0.000	0.000	0.000	0.000
183	W	189	ASP	-1	-0.880	-0.944	53.552	5.734	5.734	0.000	0.000	0.000	0.000
184	W	190	GLU	-1	-0.829	-0.916	50.471	6.131	6.131	0.000	0.000	0.000	0.000
185	W	191	TYR	0	-0.044	-0.026	52.606	-0.048	-0.048	0.000	0.000	0.000	0.000
186	W	192	GLU	-1	-0.880	-0.943	54.276	5.409	5.409	0.000	0.000	0.000	0.000
187	W	193	ARG	1	0.891	0.965	56.233	-5.663	-5.663	0.000	0.000	0.000	0.000
188	W	194	HIS	0	-0.043	-0.014	54.337	-0.011	-0.011	0.000	0.000	0.000	0.000
189	W	195	ASN	0	-0.058	-0.056	57.582	0.032	0.032	0.000	0.000	0.000	0.000
190	W	196	SER	0	-0.009	0.017	56.833	-0.022	-0.022	0.000	0.000	0.000	0.000
191	W	197	TYR	0	0.044	0.052	50.836	0.173	0.173	0.000	0.000	0.000	0.000
192	W	198	THR	0	0.002	-0.008	51.296	-0.063	-0.063	0.000	0.000	0.000	0.000
193	W	200	GLU	-1	-0.845	-0.915	46.983	6.374	6.374	0.000	0.000	0.000	0.000
194	W	201	ALA	0	0.071	0.020	43.878	0.163	0.163	0.000	0.000	0.000	0.000
195	W	202	THR	0	-0.031	-0.015	41.965	-0.108	-0.108	0.000	0.000	0.000	0.000
196	W	203	HIS	0	0.040	0.037	38.598	-0.011	-0.011	0.000	0.000	0.000	0.000
197	W	204	LYS	1	0.911	0.951	38.280	-7.943	-7.943	0.000	0.000	0.000	0.000
198	W	205	THR	0	-0.023	-0.030	42.199	-0.079	-0.079	0.000	0.000	0.000	0.000
199	W	206	SER	0	-0.049	-0.028	44.356	-0.209	-0.209	0.000	0.000	0.000	0.000
200	W	207	THR	0	-0.008	-0.005	46.175	0.093	0.093	0.000	0.000	0.000	0.000
201	W	208	SER	0	-0.017	0.004	47.719	-0.022	-0.022	0.000	0.000	0.000	0.000
202	W	209	PRO	0	0.020	-0.005	47.290	0.025	0.025	0.000	0.000	0.000	0.000
203	W	210	ILE	0	-0.005	0.019	47.273	-0.155	-0.155	0.000	0.000	0.000	0.000
204	W	211	VAL	0	-0.004	-0.005	48.378	0.129	0.129	0.000	0.000	0.000	0.000
205	W	212	LYS	1	0.869	0.934	50.140	-6.248	-6.248	0.000	0.000	0.000	0.000
206	W	213	SER	0	-0.007	-0.028	51.507	0.055	0.055	0.000	0.000	0.000	0.000
207	W	214	PHE	0	-0.026	-0.017	52.147	-0.049	-0.049	0.000	0.000	0.000	0.000
208	W	215	ASN	0	0.038	0.017	56.079	0.092	0.092	0.000	0.000	0.000	0.000
209	W	216	ARG	1	0.900	0.975	57.049	-5.554	-5.554	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(W:1:GLU)