FMO DATABASE

FMODB ID: ZN6QN

Calculation Name: 1A04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A04

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF28

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2367540.966586
FMO2-HF: Nuclear repulsion	2287321.346839
FMO2-HF: Total energy	-80219.619746
FMO2-MP2: Total energy	-80451.469047

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:GLU)

Summations of interaction energy for fragment #1(A:5: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.
46.715	50.62	1.015	-1.945	-2.975	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.988 / q_NPA : -1.003

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	ALA	0	0.015	0.007	3.827	3.220	4.789	-0.017	-0.713	-0.839	0.002
4	A	8	THR	0	0.008	0.002	5.532	-4.832	-4.832	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.003	-0.005	7.861	-1.586	-1.586	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.022	0.022	11.581	0.000	0.000	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.024	-0.012	14.495	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.016	0.010	17.732	-0.239	-0.239	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.822	-0.941	21.018	13.108	13.108	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.884	-0.939	23.970	10.651	10.651	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.016	0.023	25.981	-0.416	-0.416	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.054	0.013	25.835	0.325	0.325	0.000	0.000	0.000	0.000
13	A	17	MET	0	0.012	0.006	25.350	0.373	0.373	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.008	0.019	23.326	0.105	0.105	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.863	0.929	20.317	-13.286	-13.286	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.050	-0.032	20.480	0.609	0.609	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.029	0.016	21.030	0.324	0.324	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.027	0.019	17.648	0.425	0.425	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.851	0.896	16.381	-14.815	-14.815	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.015	0.000	16.307	0.654	0.654	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.004	0.010	17.383	0.348	0.348	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.001	0.002	11.687	0.566	0.566	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.092	-0.047	12.218	0.960	0.960	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.056	-0.028	13.778	-0.438	-0.438	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.005	0.011	11.770	-0.448	-0.448	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.028	-0.026	9.015	1.232	1.232	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.864	-0.926	6.096	28.954	28.954	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.021	0.003	6.744	2.203	2.203	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.007	-0.007	6.316	-1.635	-1.635	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.003	0.007	8.934	0.722	0.722	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.035	-0.028	7.874	0.588	0.588	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.002	-0.001	10.992	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.844	-0.920	14.689	15.680	15.680	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.031	-0.007	18.208	-0.282	-0.282	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.004	-0.019	21.391	0.118	0.118	0.000	0.000	0.000	0.000
36	A	40	ASN	0	0.047	0.037	24.701	-0.323	-0.323	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.084	0.027	24.655	0.531	0.531	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.909	-0.954	24.446	11.301	11.301	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.004	0.000	22.044	0.047	0.047	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.005	-0.027	20.418	0.622	0.622	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.009	0.003	19.575	0.962	0.962	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.880	-0.952	20.292	13.703	13.703	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.036	-0.015	16.086	0.750	0.750	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.010	-0.008	15.675	1.480	1.480	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.914	-0.965	15.032	16.569	16.569	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.061	-0.028	15.513	0.418	0.418	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.060	-0.032	11.504	1.209	1.209	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.794	-0.872	10.344	27.490	27.490	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.005	-0.002	9.411	2.946	2.946	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.827	-0.926	6.950	39.874	39.874	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.023	-0.009	10.108	-2.060	-2.060	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.004	0.014	13.342	0.296	0.296	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.006	-0.009	16.218	-0.679	-0.679	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.004	-0.004	18.717	-0.129	-0.129	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.736	-0.852	22.165	10.980	10.980	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.025	-0.023	25.222	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.068	-0.052	28.243	-0.304	-0.304	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.002	0.039	25.576	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.011	-0.016	30.019	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.060	0.028	32.523	0.156	0.156	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.093	-0.037	34.335	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.030	0.014	31.647	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.065	0.035	29.386	0.287	0.287	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.006	-0.018	28.532	0.358	0.358	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.854	-0.915	29.452	9.809	9.809	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.003	0.006	25.193	0.210	0.210	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.042	-0.019	23.742	0.535	0.535	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.793	-0.875	24.960	10.980	10.980	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.939	0.975	26.415	-10.221	-10.221	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.027	-0.002	19.472	0.417	0.417	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.826	0.917	18.445	-14.817	-14.817	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.939	-0.964	23.000	11.354	11.354	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.835	0.951	19.822	-13.601	-13.601	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.062	-0.028	18.410	0.154	0.154	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.006	-0.010	15.533	1.020	1.020	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.087	-0.071	11.800	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.010	0.031	12.714	0.494	0.494	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.762	0.870	13.374	-22.351	-22.351	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.001	0.003	15.836	0.461	0.461	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.009	0.006	18.276	-0.558	-0.558	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.010	0.002	20.499	0.128	0.128	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.041	0.015	20.445	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.009	-0.019	25.151	-0.311	-0.311	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.011	0.000	28.938	0.066	0.066	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.115	-0.084	31.956	-0.357	-0.357	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.059	0.015	32.841	0.440	0.440	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.039	-0.003	35.105	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.888	-0.949	34.509	8.822	8.822	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.919	-0.974	33.976	9.012	9.012	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.801	-0.869	32.572	9.289	9.289	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.034	-0.005	28.325	0.376	0.376	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.028	0.004	29.405	0.418	0.418	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.022	-0.017	31.176	0.092	0.092	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.013	0.006	26.943	0.172	0.172	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.031	-0.009	25.233	0.345	0.345	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.927	0.970	27.009	-8.976	-8.976	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.771	0.845	28.373	-10.116	-10.116	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.008	-0.005	24.511	0.169	0.169	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.010	0.021	22.289	0.742	0.742	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.826	-0.946	19.048	16.135	16.135	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.003	-0.009	21.405	-0.115	-0.115	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.015	-0.022	22.491	0.088	0.088	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.015	-0.008	20.524	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.054	0.037	25.181	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.751	0.840	26.482	-10.593	-10.593	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.959	-0.972	27.724	10.000	10.000	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.022	0.004	23.720	0.031	0.031	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.879	-0.926	26.680	10.267	10.267	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.020	-0.010	23.459	0.545	0.545	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.933	-0.980	21.873	12.289	12.289	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.916	-0.953	21.730	12.063	12.063	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.009	-0.013	20.466	0.530	0.530	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.003	0.004	15.405	0.782	0.782	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.944	0.969	17.023	-12.167	-12.167	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.011	0.017	17.753	0.669	0.669	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.001	-0.008	15.475	0.703	0.703	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.038	-0.020	10.339	0.265	0.265	0.000	0.000	0.000	0.000
118	A	122	GLN	0	0.001	0.007	12.793	1.154	1.154	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.009	-0.012	14.328	0.784	0.784	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.027	-0.008	10.499	0.685	0.685	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.010	-0.013	8.810	2.747	2.747	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.010	0.013	10.078	0.354	0.354	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.960	-0.992	13.169	18.128	18.128	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.055	-0.029	15.782	-0.347	-0.347	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.014	0.013	18.347	0.137	0.137	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.002	0.000	21.811	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.036	0.024	24.780	-0.259	-0.259	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.844	-0.920	27.644	10.229	10.229	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.044	-0.019	30.704	-0.244	-0.244	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.044	0.004	28.479	-0.242	-0.242	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.014	-0.022	29.232	0.108	0.108	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.021	-0.011	30.563	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.006	0.004	32.716	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.000	-0.008	27.113	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.017	-0.007	31.303	0.019	0.019	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.019	-0.008	32.799	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.060	-0.021	32.235	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.076	-0.011	28.699	-0.100	-0.100	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.909	-0.965	31.942	9.946	9.946	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.841	0.904	28.233	-10.810	-10.810	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.871	-0.923	30.873	9.849	9.849	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.045	-0.003	27.282	0.364	0.364	0.000	0.000	0.000	0.000
143	A	154	ASN	0	-0.038	-0.022	27.775	0.571	0.571	0.000	0.000	0.000	0.000
144	A	155	GLN	0	-0.006	0.020	27.249	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.060	-0.032	22.869	0.445	0.445	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.002	0.003	21.311	-0.198	-0.198	0.000	0.000	0.000	0.000
147	A	158	PRO	0	0.046	-0.003	22.431	0.303	0.303	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.901	0.954	15.388	-18.401	-18.401	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.754	-0.888	18.139	15.477	15.477	0.000	0.000	0.000	0.000
150	A	161	ARG	1	0.958	0.985	19.737	-11.981	-11.981	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.864	-0.922	18.143	15.483	15.483	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.035	-0.018	13.669	0.579	0.579	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.023	0.005	16.981	0.243	0.243	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.941	0.964	19.978	-13.700	-13.700	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.050	-0.031	15.243	-0.314	-0.314	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.012	0.011	14.652	0.368	0.368	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.002	-0.009	17.616	-0.188	-0.188	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.065	-0.033	18.903	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.064	0.048	18.168	-0.160	-0.160	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.035	-0.015	13.955	0.734	0.734	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.028	0.023	9.803	0.373	0.373	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.088	0.019	8.035	-3.258	-3.258	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.948	0.993	2.426	-57.428	-56.370	0.697	-0.550	-1.205	0.004
164	A	175	MET	0	-0.042	-0.008	7.198	-1.206	-1.206	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.024	-0.014	10.727	-1.533	-1.533	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.022	0.004	7.076	-1.631	-1.631	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.978	0.995	9.053	-24.776	-24.776	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.870	0.944	10.330	-20.486	-20.486	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.053	-0.031	12.701	-1.703	-1.703	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.946	-0.956	11.437	22.752	22.752	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.042	-0.010	10.064	-1.234	-1.234	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.073	0.026	5.736	1.476	1.476	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.763	-0.917	3.295	62.399	63.677	0.335	-0.682	-0.931	-0.002
174	A	185	SER	0	-0.010	0.001	5.900	-3.510	-3.510	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.020	-0.014	7.822	-5.328	-5.328	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.017	-0.002	9.017	-3.302	-3.302	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.857	0.918	6.511	-40.313	-40.313	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.018	-0.010	11.188	-2.534	-2.534	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.022	0.000	13.656	-2.428	-2.428	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.001	0.013	13.288	-1.584	-1.584	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.904	0.979	13.763	-23.023	-23.023	0.000	0.000	0.000	0.000
182	A	193	HIS	0	-0.020	-0.007	17.268	-1.453	-1.453	0.000	0.000	0.000	0.000
183	A	194	MET	0	-0.008	0.000	18.709	-1.257	-1.257	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.026	0.013	18.275	-0.822	-0.822	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.971	0.995	21.459	-14.220	-14.220	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.774	0.891	23.186	-14.135	-14.135	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.017	-0.001	24.542	-0.631	-0.631	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.913	0.970	25.819	-10.915	-10.915	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.058	-0.003	23.546	-0.366	-0.366	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.902	0.952	23.397	-10.902	-10.902	0.000	0.000	0.000	0.000
191	A	202	SER	0	0.014	0.004	20.552	0.442	0.442	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.844	0.895	12.251	-23.067	-23.067	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.036	0.027	19.523	-0.260	-0.260	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.822	-0.909	22.363	11.330	11.330	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.008	-0.011	21.362	-0.471	-0.471	0.000	0.000	0.000	0.000
196	A	207	ALA	0	-0.008	-0.004	21.830	-0.297	-0.297	0.000	0.000	0.000	0.000
197	A	208	VAL	0	-0.004	0.014	23.696	-0.439	-0.439	0.000	0.000	0.000	0.000
198	A	209	TRP	0	0.054	0.016	26.510	-0.230	-0.230	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.012	-0.022	23.936	-0.341	-0.341	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.061	-0.016	27.141	-0.292	-0.292	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.032	-0.016	29.038	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.903	-0.966	30.533	9.215	9.215	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.887	0.959	30.299	-9.381	-9.381	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.009	0.002	25.534	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	216	PHE	0	-0.081	-0.018	23.499	-0.127	-0.127	0.000	0.000	0.000	0.000

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