FMO DATABASE

FMODB ID: K9Q43

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	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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2122641.106998
FMO2-HF: Nuclear repulsion	2039715.427152
FMO2-HF: Total energy	-82925.679845
FMO2-MP2: Total energy	-83162.796043

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.
-37.766	-35.036	1.468	-1.704	-2.492	0.008

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 : -0.909 / q_NPA : -0.967

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	0.028	0.012	3.867	-4.523	-2.990	-0.010	-0.643	-0.879	0.003
4	W	4	MET	0	0.015	0.006	5.734	-2.544	-2.544	0.000	0.000	0.000	0.000
5	W	5	THR	0	-0.041	-0.029	9.191	-1.738	-1.738	0.000	0.000	0.000	0.000
6	W	6	GLN	0	0.016	0.004	11.375	-0.013	-0.013	0.000	0.000	0.000	0.000
7	W	7	SER	0	-0.020	0.004	14.512	-0.193	-0.193	0.000	0.000	0.000	0.000
8	W	8	PRO	0	0.052	0.030	18.036	-0.197	-0.197	0.000	0.000	0.000	0.000
9	W	9	ALA	0	0.056	0.035	18.254	0.185	0.185	0.000	0.000	0.000	0.000
10	W	10	ILE	0	-0.011	-0.013	19.291	-0.047	-0.047	0.000	0.000	0.000	0.000
11	W	11	MET	0	-0.022	0.005	22.917	0.018	0.018	0.000	0.000	0.000	0.000
12	W	12	SER	0	0.002	-0.005	25.969	-0.037	-0.037	0.000	0.000	0.000	0.000
13	W	13	ALA	0	0.007	0.005	29.417	-0.057	-0.057	0.000	0.000	0.000	0.000
14	W	14	SER	0	-0.020	-0.020	31.662	-0.049	-0.049	0.000	0.000	0.000	0.000
15	W	15	PRO	0	0.013	-0.006	34.880	0.114	0.114	0.000	0.000	0.000	0.000
16	W	16	GLY	0	0.013	0.013	36.350	-0.176	-0.176	0.000	0.000	0.000	0.000
17	W	17	GLU	-1	-0.802	-0.860	33.151	8.707	8.707	0.000	0.000	0.000	0.000
18	W	18	LYS	1	0.972	0.990	30.793	-8.850	-8.850	0.000	0.000	0.000	0.000
19	W	19	VAL	0	0.008	0.003	26.264	0.108	0.108	0.000	0.000	0.000	0.000
20	W	20	THR	0	-0.055	-0.044	24.253	-0.051	-0.051	0.000	0.000	0.000	0.000
21	W	21	MET	0	-0.032	0.019	20.591	0.177	0.177	0.000	0.000	0.000	0.000
22	W	22	THR	0	-0.023	-0.022	18.797	0.045	0.045	0.000	0.000	0.000	0.000
23	W	23	CYS	0	-0.035	-0.017	13.356	0.484	0.484	0.000	0.000	0.000	0.000
24	W	24	SER	0	0.018	0.033	12.658	-0.414	-0.414	0.000	0.000	0.000	0.000
25	W	25	ALA	0	0.044	0.002	9.821	0.707	0.707	0.000	0.000	0.000	0.000
26	W	26	SER	0	-0.040	-0.011	6.478	-0.116	-0.116	0.000	0.000	0.000	0.000
27	W	27	SER	0	0.032	0.014	7.988	1.132	1.132	0.000	0.000	0.000	0.000
28	W	28	SER	0	-0.005	-0.005	9.899	-0.687	-0.687	0.000	0.000	0.000	0.000
29	W	29	VAL	0	-0.009	-0.004	9.235	1.043	1.043	0.000	0.000	0.000	0.000
30	W	30	ASN	0	-0.039	-0.014	11.963	-1.092	-1.092	0.000	0.000	0.000	0.000
31	W	36	TYR	0	0.006	0.007	14.577	0.031	0.031	0.000	0.000	0.000	0.000
32	W	37	MET	0	0.003	0.018	12.028	1.325	1.325	0.000	0.000	0.000	0.000
33	W	38	HIS	0	-0.017	-0.002	14.106	-1.760	-1.760	0.000	0.000	0.000	0.000
34	W	39	TRP	0	0.046	0.004	15.909	0.845	0.845	0.000	0.000	0.000	0.000
35	W	40	TYR	0	-0.036	-0.034	15.069	-1.213	-1.213	0.000	0.000	0.000	0.000
36	W	41	GLN	0	0.003	0.006	19.633	0.025	0.025	0.000	0.000	0.000	0.000
37	W	42	GLN	0	-0.011	-0.012	19.880	0.296	0.296	0.000	0.000	0.000	0.000
38	W	43	LYS	1	0.849	0.916	22.533	-10.071	-10.071	0.000	0.000	0.000	0.000
39	W	44	SER	0	0.064	0.031	25.830	-0.016	-0.016	0.000	0.000	0.000	0.000
40	W	45	GLY	0	0.012	0.011	22.627	-0.200	-0.200	0.000	0.000	0.000	0.000
41	W	46	THR	0	-0.058	-0.028	23.335	0.219	0.219	0.000	0.000	0.000	0.000
42	W	47	SER	0	0.011	-0.007	22.553	0.393	0.393	0.000	0.000	0.000	0.000
43	W	48	PRO	0	0.004	0.003	18.404	-0.477	-0.477	0.000	0.000	0.000	0.000
44	W	49	LYS	1	0.945	0.986	21.316	-10.908	-10.908	0.000	0.000	0.000	0.000
45	W	50	ARG	1	0.954	0.966	21.029	-10.753	-10.753	0.000	0.000	0.000	0.000
46	W	51	TRP	0	-0.011	-0.024	21.552	-0.543	-0.543	0.000	0.000	0.000	0.000
47	W	52	ILE	0	0.010	0.008	20.690	-0.472	-0.472	0.000	0.000	0.000	0.000
48	W	53	TYR	0	-0.015	-0.004	19.469	0.649	0.649	0.000	0.000	0.000	0.000
49	W	54	ASP	-1	-0.790	-0.899	18.811	12.805	12.805	0.000	0.000	0.000	0.000
50	W	55	THR	0	-0.030	0.002	18.196	-0.270	-0.270	0.000	0.000	0.000	0.000
51	W	56	SER	0	-0.038	-0.025	19.940	-0.121	-0.121	0.000	0.000	0.000	0.000
52	W	57	LYS	1	0.830	0.924	23.202	-12.221	-12.221	0.000	0.000	0.000	0.000
53	W	58	LEU	0	0.055	0.025	24.188	0.445	0.445	0.000	0.000	0.000	0.000
54	W	59	ALA	0	-0.010	0.000	24.464	-0.097	-0.097	0.000	0.000	0.000	0.000
55	W	60	SER	0	0.019	-0.017	26.401	-0.124	-0.124	0.000	0.000	0.000	0.000
56	W	61	GLY	0	-0.013	0.005	29.556	-0.284	-0.284	0.000	0.000	0.000	0.000
57	W	62	VAL	0	-0.053	0.003	26.366	-0.098	-0.098	0.000	0.000	0.000	0.000
58	W	63	PRO	0	0.028	0.024	29.801	-0.160	-0.160	0.000	0.000	0.000	0.000
59	W	64	ALA	0	0.026	-0.013	31.215	0.227	0.227	0.000	0.000	0.000	0.000
60	W	65	ARG	1	0.775	0.869	31.621	-8.887	-8.887	0.000	0.000	0.000	0.000
61	W	66	PHE	0	-0.003	0.007	25.798	0.130	0.130	0.000	0.000	0.000	0.000
62	W	67	SER	0	-0.013	0.003	26.969	-0.146	-0.146	0.000	0.000	0.000	0.000
63	W	68	GLY	0	0.015	0.009	22.967	0.309	0.309	0.000	0.000	0.000	0.000
64	W	69	SER	0	-0.009	-0.004	21.934	-0.424	-0.424	0.000	0.000	0.000	0.000
65	W	70	GLY	0	0.058	0.009	19.604	0.554	0.554	0.000	0.000	0.000	0.000
66	W	71	SER	0	-0.025	-0.014	18.476	-0.407	-0.407	0.000	0.000	0.000	0.000
67	W	72	GLY	0	0.069	0.037	15.748	0.097	0.097	0.000	0.000	0.000	0.000
68	W	73	THR	0	0.006	0.005	12.616	0.726	0.726	0.000	0.000	0.000	0.000
69	W	74	SER	0	0.001	0.009	14.511	0.355	0.355	0.000	0.000	0.000	0.000
70	W	75	TYR	0	-0.035	-0.028	14.552	-1.149	-1.149	0.000	0.000	0.000	0.000
71	W	76	SER	0	0.002	-0.013	17.960	0.279	0.279	0.000	0.000	0.000	0.000
72	W	77	LEU	0	-0.042	0.004	20.554	-0.250	-0.250	0.000	0.000	0.000	0.000
73	W	78	THR	0	-0.044	-0.034	22.544	-0.150	-0.150	0.000	0.000	0.000	0.000
74	W	79	ILE	0	0.028	0.008	26.186	-0.028	-0.028	0.000	0.000	0.000	0.000
75	W	80	SER	0	-0.060	-0.044	29.252	-0.183	-0.183	0.000	0.000	0.000	0.000
76	W	81	SER	0	-0.022	-0.024	32.807	-0.112	-0.112	0.000	0.000	0.000	0.000
77	W	82	MET	0	0.010	0.021	30.113	0.306	0.306	0.000	0.000	0.000	0.000
78	W	83	GLU	-1	-0.849	-0.908	32.553	7.742	7.742	0.000	0.000	0.000	0.000
79	W	84	ALA	0	0.025	0.008	32.720	0.257	0.257	0.000	0.000	0.000	0.000
80	W	85	GLU	-1	-0.862	-0.942	32.191	8.759	8.759	0.000	0.000	0.000	0.000
81	W	86	ASP	-1	-0.746	-0.829	28.627	9.815	9.815	0.000	0.000	0.000	0.000
82	W	87	ALA	0	0.018	0.034	27.350	0.445	0.445	0.000	0.000	0.000	0.000
83	W	88	ALA	0	-0.021	-0.012	24.368	-0.120	-0.120	0.000	0.000	0.000	0.000
84	W	89	THR	0	0.009	0.012	18.829	-0.166	-0.166	0.000	0.000	0.000	0.000
85	W	90	TYR	0	-0.020	-0.020	19.877	-0.009	-0.009	0.000	0.000	0.000	0.000
86	W	91	TYR	0	-0.020	-0.018	14.482	0.389	0.389	0.000	0.000	0.000	0.000
87	W	93	GLN	0	0.004	0.006	10.913	-0.177	-0.177	0.000	0.000	0.000	0.000
88	W	94	GLN	0	0.068	0.010	5.989	-3.378	-3.378	0.000	0.000	0.000	0.000
89	W	95	TRP	0	-0.032	-0.035	9.496	1.385	1.385	0.000	0.000	0.000	0.000
90	W	96	SER	0	-0.007	0.009	9.898	-0.833	-0.833	0.000	0.000	0.000	0.000
91	W	97	TYR	0	-0.009	-0.001	6.026	-0.496	-0.496	0.000	0.000	0.000	0.000
92	W	98	ASN	0	-0.005	0.005	5.980	-2.779	-2.779	0.000	0.000	0.000	0.000
93	W	99	PRO	0	0.026	0.004	2.435	0.932	1.764	1.468	-0.932	-1.368	0.005
94	W	100	PRO	0	0.010	0.025	5.071	2.032	2.077	-0.001	-0.002	-0.041	0.000
95	W	101	THR	0	-0.045	-0.028	3.905	0.580	0.900	0.011	-0.127	-0.204	0.000
96	W	102	PHE	0	0.036	-0.002	7.107	-3.089	-3.089	0.000	0.000	0.000	0.000
97	W	103	GLY	0	0.006	0.005	8.763	1.749	1.749	0.000	0.000	0.000	0.000
98	W	104	GLY	0	-0.028	-0.026	11.292	-0.231	-0.231	0.000	0.000	0.000	0.000
99	W	105	GLY	0	-0.009	0.002	12.915	-0.776	-0.776	0.000	0.000	0.000	0.000
100	W	106	THR	0	-0.032	-0.028	16.225	0.301	0.301	0.000	0.000	0.000	0.000
101	W	107	LYS	1	0.764	0.864	19.427	-11.505	-11.505	0.000	0.000	0.000	0.000
102	W	108	LEU	0	0.012	0.002	22.452	-0.115	-0.115	0.000	0.000	0.000	0.000
103	W	109	GLU	-1	-0.778	-0.846	25.633	10.374	10.374	0.000	0.000	0.000	0.000
104	W	110	ILE	0	0.033	0.013	29.010	-0.058	-0.058	0.000	0.000	0.000	0.000
105	W	111	LYS	1	0.786	0.888	32.633	-8.804	-8.804	0.000	0.000	0.000	0.000
106	W	112	ARG	1	0.835	0.892	34.615	-7.671	-7.671	0.000	0.000	0.000	0.000
107	W	113	ALA	0	0.010	0.006	38.235	0.050	0.050	0.000	0.000	0.000	0.000
108	W	114	ASP	-1	-0.792	-0.888	39.892	7.663	7.663	0.000	0.000	0.000	0.000
109	W	115	ALA	0	-0.031	-0.011	41.399	-0.173	-0.173	0.000	0.000	0.000	0.000
110	W	116	ALA	0	0.042	0.019	42.169	0.157	0.157	0.000	0.000	0.000	0.000
111	W	117	PRO	0	-0.010	-0.007	41.848	-0.049	-0.049	0.000	0.000	0.000	0.000
112	W	118	THR	0	0.015	0.019	44.090	-0.210	-0.210	0.000	0.000	0.000	0.000
113	W	119	VAL	0	-0.044	-0.028	44.998	0.044	0.044	0.000	0.000	0.000	0.000
114	W	120	SER	0	-0.016	0.000	46.357	-0.241	-0.241	0.000	0.000	0.000	0.000
115	W	121	ILE	0	-0.013	-0.021	46.899	0.160	0.160	0.000	0.000	0.000	0.000
116	W	122	PHE	0	0.007	-0.004	46.738	-0.112	-0.112	0.000	0.000	0.000	0.000
117	W	123	PRO	0	0.008	0.013	49.470	0.083	0.083	0.000	0.000	0.000	0.000
118	W	124	PRO	0	-0.021	0.001	49.591	0.091	0.091	0.000	0.000	0.000	0.000
119	W	125	SER	0	0.017	0.013	49.816	-0.093	-0.093	0.000	0.000	0.000	0.000
120	W	126	SER	0	0.027	-0.010	51.915	-0.009	-0.009	0.000	0.000	0.000	0.000
121	W	127	GLU	-1	-0.828	-0.910	50.900	5.962	5.962	0.000	0.000	0.000	0.000
122	W	128	GLN	0	0.003	0.024	47.819	0.127	0.127	0.000	0.000	0.000	0.000
123	W	129	LEU	0	0.036	0.016	51.158	-0.005	-0.005	0.000	0.000	0.000	0.000
124	W	130	THR	0	-0.050	-0.027	54.468	-0.075	-0.075	0.000	0.000	0.000	0.000
125	W	131	SER	0	-0.084	-0.063	50.873	0.023	0.023	0.000	0.000	0.000	0.000
126	W	132	GLY	0	0.020	0.015	51.537	0.047	0.047	0.000	0.000	0.000	0.000
127	W	133	GLY	0	-0.022	-0.003	48.499	0.049	0.049	0.000	0.000	0.000	0.000
128	W	134	ALA	0	0.012	-0.008	48.468	-0.146	-0.146	0.000	0.000	0.000	0.000
129	W	135	SER	0	-0.033	-0.028	44.392	0.084	0.084	0.000	0.000	0.000	0.000
130	W	136	VAL	0	-0.003	0.005	46.662	-0.075	-0.075	0.000	0.000	0.000	0.000
131	W	137	VAL	0	0.019	0.004	43.164	0.179	0.179	0.000	0.000	0.000	0.000
132	W	138	CYS	0	-0.102	-0.049	43.722	-0.052	-0.052	0.000	0.000	0.000	0.000
133	W	139	PHE	0	-0.025	-0.003	41.886	0.211	0.211	0.000	0.000	0.000	0.000
134	W	140	LEU	0	0.027	0.005	40.554	-0.184	-0.184	0.000	0.000	0.000	0.000
135	W	141	ASN	0	0.038	0.001	40.509	0.336	0.336	0.000	0.000	0.000	0.000
136	W	142	ASN	0	-0.028	-0.025	40.718	-0.143	-0.143	0.000	0.000	0.000	0.000
137	W	143	PHE	0	-0.018	0.019	36.382	-0.118	-0.118	0.000	0.000	0.000	0.000
138	W	144	TYR	0	0.046	0.007	33.434	0.212	0.212	0.000	0.000	0.000	0.000
139	W	145	PRO	0	0.022	0.012	34.557	-0.204	-0.204	0.000	0.000	0.000	0.000
140	W	146	LYS	1	0.905	0.918	27.951	-10.464	-10.464	0.000	0.000	0.000	0.000
141	W	147	ASP	-1	-0.913	-0.951	32.235	9.308	9.308	0.000	0.000	0.000	0.000
142	W	148	ILE	0	-0.024	-0.003	34.721	-0.305	-0.305	0.000	0.000	0.000	0.000
143	W	149	ASN	0	-0.010	-0.018	36.431	0.148	0.148	0.000	0.000	0.000	0.000
144	W	150	VAL	0	0.032	0.042	38.842	-0.177	-0.177	0.000	0.000	0.000	0.000
145	W	151	LYS	1	0.878	0.927	41.011	-7.467	-7.467	0.000	0.000	0.000	0.000
146	W	152	TRP	0	0.023	-0.006	37.531	-0.072	-0.072	0.000	0.000	0.000	0.000
147	W	153	LYS	1	0.849	0.935	43.200	-7.174	-7.174	0.000	0.000	0.000	0.000
148	W	154	LYS	1	0.870	0.918	46.344	-6.416	-6.416	0.000	0.000	0.000	0.000
149	W	155	ILE	0	-0.005	-0.001	49.764	0.006	0.006	0.000	0.000	0.000	0.000
150	W	156	ASP	-1	-0.755	-0.867	52.375	5.604	5.604	0.000	0.000	0.000	0.000
151	W	157	GLY	0	-0.004	0.004	54.230	-0.073	-0.073	0.000	0.000	0.000	0.000
152	W	158	SER	0	0.001	0.007	51.603	0.042	0.042	0.000	0.000	0.000	0.000
153	W	159	GLU	-1	-0.910	-0.963	46.474	6.646	6.646	0.000	0.000	0.000	0.000
154	W	160	ARG	1	0.834	0.912	44.255	-7.030	-7.030	0.000	0.000	0.000	0.000
155	W	161	GLN	0	0.003	0.001	40.170	0.028	0.028	0.000	0.000	0.000	0.000
156	W	162	ASN	0	0.012	0.006	39.788	0.026	0.026	0.000	0.000	0.000	0.000
157	W	163	GLY	0	0.122	0.056	40.625	-0.202	-0.202	0.000	0.000	0.000	0.000
158	W	164	VAL	0	-0.058	-0.017	39.065	-0.054	-0.054	0.000	0.000	0.000	0.000
159	W	165	LEU	0	-0.011	0.004	36.204	0.246	0.246	0.000	0.000	0.000	0.000
160	W	166	ASN	0	0.016	0.007	34.989	-0.395	-0.395	0.000	0.000	0.000	0.000
161	W	167	SER	0	-0.020	-0.005	33.257	0.248	0.248	0.000	0.000	0.000	0.000
162	W	168	TRP	0	0.017	-0.004	31.256	-0.259	-0.259	0.000	0.000	0.000	0.000
163	W	169	THR	0	-0.009	0.002	32.133	0.129	0.129	0.000	0.000	0.000	0.000
164	W	170	ASP	-1	-0.895	-0.932	27.542	10.735	10.735	0.000	0.000	0.000	0.000
165	W	171	GLN	0	0.016	-0.033	30.214	0.288	0.288	0.000	0.000	0.000	0.000
166	W	172	ASP	-1	-0.801	-0.883	32.564	7.963	7.963	0.000	0.000	0.000	0.000
167	W	173	SER	0	-0.042	-0.033	34.390	0.016	0.016	0.000	0.000	0.000	0.000
168	W	174	LYS	1	0.895	0.940	35.724	-7.258	-7.258	0.000	0.000	0.000	0.000
169	W	175	ASP	-1	-0.778	-0.842	39.258	7.356	7.356	0.000	0.000	0.000	0.000
170	W	176	SER	0	-0.022	0.004	35.392	-0.052	-0.052	0.000	0.000	0.000	0.000
171	W	177	THR	0	-0.089	-0.052	36.100	0.146	0.146	0.000	0.000	0.000	0.000
172	W	178	TYR	0	-0.020	-0.028	30.814	0.141	0.141	0.000	0.000	0.000	0.000
173	W	179	SER	0	0.010	-0.002	35.886	-0.354	-0.354	0.000	0.000	0.000	0.000
174	W	180	MET	0	-0.043	-0.002	36.034	0.195	0.195	0.000	0.000	0.000	0.000
175	W	181	SER	0	0.001	0.015	37.265	-0.326	-0.326	0.000	0.000	0.000	0.000
176	W	182	SER	0	0.056	0.004	37.959	0.155	0.155	0.000	0.000	0.000	0.000
177	W	183	THR	0	0.004	0.011	39.935	-0.306	-0.306	0.000	0.000	0.000	0.000
178	W	184	LEU	0	-0.014	-0.006	41.459	0.174	0.174	0.000	0.000	0.000	0.000
179	W	185	THR	0	-0.015	0.007	42.673	-0.179	-0.179	0.000	0.000	0.000	0.000
180	W	186	LEU	0	-0.030	-0.011	44.631	0.110	0.110	0.000	0.000	0.000	0.000
181	W	187	THR	0	0.015	-0.021	47.376	0.061	0.061	0.000	0.000	0.000	0.000
182	W	188	LYS	1	0.784	0.887	50.198	-5.604	-5.604	0.000	0.000	0.000	0.000
183	W	189	ASP	-1	-0.804	-0.895	53.198	5.638	5.638	0.000	0.000	0.000	0.000
184	W	190	GLU	-1	-0.831	-0.904	50.500	6.051	6.051	0.000	0.000	0.000	0.000
185	W	191	TYR	0	-0.042	-0.022	52.204	-0.069	-0.069	0.000	0.000	0.000	0.000
186	W	192	GLU	-1	-0.817	-0.904	53.888	5.404	5.404	0.000	0.000	0.000	0.000
187	W	193	ARG	1	0.798	0.899	55.940	-5.723	-5.723	0.000	0.000	0.000	0.000
188	W	194	HIS	0	-0.039	-0.009	53.534	0.006	0.006	0.000	0.000	0.000	0.000
189	W	195	ASN	0	-0.036	-0.042	56.803	0.023	0.023	0.000	0.000	0.000	0.000
190	W	196	SER	0	-0.028	-0.006	56.652	-0.024	-0.024	0.000	0.000	0.000	0.000
191	W	197	TYR	0	0.036	0.023	50.374	0.166	0.166	0.000	0.000	0.000	0.000
192	W	198	THR	0	0.002	0.008	50.620	-0.073	-0.073	0.000	0.000	0.000	0.000
193	W	200	GLU	-1	-0.804	-0.893	45.938	6.336	6.336	0.000	0.000	0.000	0.000
194	W	201	ALA	0	0.052	0.010	43.232	0.171	0.171	0.000	0.000	0.000	0.000
195	W	202	THR	0	-0.058	-0.011	41.719	-0.097	-0.097	0.000	0.000	0.000	0.000
196	W	203	HIS	0	0.069	0.027	38.335	0.015	0.015	0.000	0.000	0.000	0.000
197	W	204	LYS	1	0.858	0.921	37.823	-7.886	-7.886	0.000	0.000	0.000	0.000
198	W	205	THR	0	-0.012	-0.022	41.492	-0.084	-0.084	0.000	0.000	0.000	0.000
199	W	206	SER	0	-0.070	-0.052	44.031	-0.209	-0.209	0.000	0.000	0.000	0.000
200	W	207	THR	0	-0.004	0.000	45.912	0.083	0.083	0.000	0.000	0.000	0.000
201	W	208	SER	0	0.013	0.024	47.486	-0.001	-0.001	0.000	0.000	0.000	0.000
202	W	209	PRO	0	0.000	0.003	46.548	0.048	0.048	0.000	0.000	0.000	0.000
203	W	210	ILE	0	0.019	0.022	46.532	-0.156	-0.156	0.000	0.000	0.000	0.000
204	W	211	VAL	0	0.002	-0.008	47.794	0.129	0.129	0.000	0.000	0.000	0.000
205	W	212	LYS	1	0.850	0.920	49.706	-6.233	-6.233	0.000	0.000	0.000	0.000
206	W	213	SER	0	-0.011	-0.029	51.123	0.054	0.054	0.000	0.000	0.000	0.000
207	W	214	PHE	0	-0.010	-0.005	51.725	-0.050	-0.050	0.000	0.000	0.000	0.000
208	W	215	ASN	0	0.058	0.036	55.819	0.069	0.069	0.000	0.000	0.000	0.000
209	W	216	ARG	1	0.862	0.949	56.798	-5.528	-5.528	0.000	0.000	0.000	0.000

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