FMO DATABASE

FMODB ID: JQ1L9

Calculation Name: 1ZYM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZYM

Chain ID: A

ChEMBL ID:

UniProt ID: P08839

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2886912.393942
FMO2-HF: Nuclear repulsion	2793084.075162
FMO2-HF: Total energy	-93828.31878
FMO2-MP2: Total energy	-94105.395234

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-3.183	0.332	0.377	-1.729	-2.162	-0.002

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.038

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	5	ILE	0	-0.014	-0.017	3.826	-0.139	1.836	-0.032	-1.086	-0.857	0.000
4	A	6	LEU	0	-0.070	-0.039	7.114	-0.119	-0.119	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.047	-0.006	9.296	0.117	0.117	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.071	-0.103	11.651	0.027	0.027	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.039	0.014	11.975	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.053	0.032	12.970	0.056	0.056	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.024	-0.017	11.974	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.004	0.002	12.473	0.057	0.057	0.000	0.000	0.000	0.000
11	A	13	PHE	0	-0.007	-0.010	13.287	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.031	0.007	15.220	0.015	0.015	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.966	0.986	15.241	0.023	0.023	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.052	0.039	13.118	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.015	0.022	15.147	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.049	-0.027	13.200	0.008	0.008	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.034	0.005	15.745	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.876	0.949	16.821	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.863	-0.947	19.245	0.049	0.049	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.956	-0.963	21.028	0.037	0.037	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.943	-0.961	22.788	0.037	0.037	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.015	-0.021	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.014	0.007	26.876	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.015	0.015	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.890	-0.960	32.012	0.019	0.019	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.959	0.955	30.877	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.852	0.934	37.049	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.846	0.942	40.501	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.012	0.006	42.917	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.061	-0.033	45.253	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.059	0.004	48.836	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.962	-0.966	51.187	0.011	0.011	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.014	-0.033	44.136	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.014	0.011	47.019	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.902	-0.946	47.057	0.012	0.012	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.002	0.000	45.654	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.790	-0.898	40.815	0.018	0.018	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.020	0.014	42.501	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.935	-0.968	43.957	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.812	0.915	37.216	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.052	0.010	37.873	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.031	0.033	39.374	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.037	-0.007	41.138	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.040	-0.037	37.033	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.950	0.962	36.314	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.016	0.016	37.379	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.891	0.949	35.901	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.009	-0.003	32.594	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.022	0.022	33.314	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.066	0.026	35.627	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.075	-0.053	31.339	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.023	0.006	29.771	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.824	-0.918	32.410	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.100	-0.022	32.679	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.023	-0.023	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.930	0.991	30.601	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.060	0.012	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.847	0.936	29.255	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.008	-0.007	28.417	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.010	0.001	29.338	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.970	-0.982	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.096	-0.019	26.658	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.065	-0.057	23.398	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.037	0.029	29.048	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.922	-0.980	32.043	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.958	-0.970	29.765	0.013	0.013	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.929	0.957	23.616	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.924	-0.962	29.715	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.020	-0.004	32.619	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.045	-0.010	26.377	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.057	-0.048	26.362	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.871	-0.936	31.498	0.016	0.016	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.033	0.010	33.744	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.044	-0.027	26.342	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.005	-0.004	31.941	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.040	-0.015	35.094	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.007	0.026	31.725	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.057	-0.032	33.246	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.961	-1.007	35.342	0.015	0.015	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.821	-0.898	38.270	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.974	-1.006	40.039	0.014	0.014	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.943	-0.960	41.749	0.017	0.017	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.006	0.001	35.863	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.956	-0.978	39.835	0.015	0.015	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.006	-0.010	41.824	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.936	-0.972	39.866	0.021	0.021	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.046	-0.016	37.040	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.021	-0.007	40.519	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.001	0.024	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.033	0.012	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.058	0.001	41.165	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.922	0.936	44.274	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.897	-0.942	46.606	0.014	0.014	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.815	0.910	40.412	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.018	0.009	44.467	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.036	0.000	37.919	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.076	0.046	37.583	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.000	-0.013	38.757	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.835	-0.936	33.695	0.023	0.023	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.010	-0.023	33.830	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.029	-0.004	35.549	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.046	-0.002	34.941	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.034	-0.007	28.266	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.933	-0.965	32.320	0.025	0.025	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.050	0.034	34.115	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.002	0.006	29.737	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.884	-0.939	27.321	0.042	0.042	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.001	-0.002	30.461	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.002	-0.011	32.818	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.043	-0.024	27.118	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.062	-0.049	27.790	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.032	0.022	28.831	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.056	-0.026	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.900	-0.976	23.089	0.058	0.058	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-1.019	-0.985	26.604	0.038	0.038	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.039	-0.009	28.867	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.938	-0.974	23.485	0.072	0.072	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.901	-0.953	25.607	0.051	0.051	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.932	-0.987	21.440	0.094	0.094	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.031	0.008	23.456	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.048	-0.019	25.862	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.940	0.976	19.156	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-1.000	-0.998	21.580	0.056	0.056	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.996	0.998	23.502	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.023	0.027	24.909	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.030	-0.011	21.231	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.874	-0.953	23.217	0.045	0.045	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.054	-0.019	25.305	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.825	0.906	23.516	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.939	-0.958	23.087	0.043	0.043	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.015	-0.005	24.886	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.038	0.019	28.372	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.907	0.952	20.964	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.905	0.970	26.916	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.065	0.043	28.636	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.010	0.009	29.009	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.869	0.944	22.562	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.010	-0.029	30.104	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.052	-0.009	33.250	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.066	-0.048	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.069	-0.015	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.035	-0.005	27.558	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.903	0.950	28.369	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.063	-0.040	27.141	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	ILE	0	0.044	0.011	22.017	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.904	-0.968	25.306	0.013	0.013	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.017	0.017	20.312	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.004	0.003	24.461	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.063	-0.036	26.228	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.024	0.006	21.697	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.046	-0.020	25.321	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.939	-0.984	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.911	-0.976	20.815	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.065	-0.035	17.754	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.006	0.018	11.445	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.019	0.004	14.055	0.032	0.032	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.004	0.003	10.273	0.017	0.017	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.004	-0.018	11.325	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.062	0.037	10.674	0.047	0.047	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.861	-0.951	11.005	0.139	0.139	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.075	-0.036	13.409	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.023	0.005	16.479	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.039	-0.002	19.854	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.050	-0.009	22.903	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.794	-0.885	18.663	0.063	0.063	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.022	-0.028	18.710	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.002	0.020	21.393	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.016	0.012	24.445	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.012	0.016	18.590	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.006	-0.004	23.252	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.029	-0.010	21.787	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.918	0.969	22.279	0.020	0.020	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.926	0.971	22.757	0.011	0.011	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.024	0.044	18.106	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.015	-0.025	15.970	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.029	0.013	13.513	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.064	-0.036	12.414	0.034	0.034	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.017	-0.017	6.798	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.025	-0.022	8.060	0.019	0.019	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.832	-0.920	6.695	0.388	0.388	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.021	-0.016	7.834	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.051	0.049	9.729	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.035	-0.045	10.091	0.085	0.085	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.966	0.999	11.736	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.006	-0.031	13.566	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.066	0.051	13.097	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.106	0.013	15.837	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.093	0.049	13.179	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.024	-0.023	13.100	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.061	-0.030	14.718	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.010	0.017	17.613	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.002	0.000	15.280	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.874	0.915	16.479	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.054	-0.007	18.392	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.019	-0.001	19.700	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.980	-0.980	18.971	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.016	0.017	16.688	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.003	0.058	12.040	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.001	-0.010	10.920	0.061	0.061	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.034	0.017	4.386	-0.108	0.002	-0.001	-0.022	-0.087	0.000
201	A	203	VAL	0	-0.007	-0.004	7.434	0.156	0.156	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.022	0.037	6.199	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.086	-0.043	2.630	-0.370	0.353	0.395	-0.374	-0.743	-0.001
204	A	206	GLY	0	0.009	0.020	3.235	-0.629	-0.383	0.013	-0.020	-0.239	0.000
205	A	207	SER	0	0.049	-0.001	4.957	0.263	0.287	-0.001	-0.003	-0.020	0.000
206	A	208	VAL	0	0.088	0.067	5.424	0.141	0.141	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.049	-0.039	7.191	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.111	-0.061	9.420	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.086	-0.051	5.623	0.276	0.276	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.006	0.012	9.141	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.908	0.959	11.769	-0.147	-0.147	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.040	-0.008	15.399	0.010	0.010	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.933	-0.962	17.741	0.022	0.022	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.895	-0.929	14.099	0.081	0.081	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.047	-0.031	15.174	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.017	-0.024	9.391	0.014	0.014	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.008	0.004	10.559	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.018	-0.001	7.862	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.746	-0.896	7.284	-0.791	-0.791	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.029	0.004	7.519	0.097	0.097	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.072	0.003	9.114	0.155	0.155	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.009	-0.026	8.698	0.190	0.190	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.094	-0.038	4.684	-1.409	-1.485	-0.001	-0.025	0.102	0.000
224	A	226	GLN	0	0.070	0.025	3.530	-1.889	-1.653	0.004	-0.149	-0.091	-0.001
225	A	227	VAL	0	0.037	0.018	3.679	0.533	0.742	0.001	-0.050	-0.160	0.000
226	A	228	TYR	0	-0.074	-0.037	5.280	0.131	0.199	-0.001	0.000	-0.067	0.000
227	A	229	VAL	0	0.043	0.006	8.044	0.071	0.071	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.043	-0.015	10.448	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.003	0.015	12.729	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.037	0.014	14.269	0.020	0.020	0.000	0.000	0.000	0.000
231	A	233	ASN	0	0.029	-0.011	17.268	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.801	-0.908	17.498	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.011	-0.003	12.457	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.017	0.003	15.259	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.890	-0.952	16.799	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.836	0.942	14.394	0.257	0.257	0.000	0.000	0.000	0.000
237	A	239	MET	0	0.030	-0.009	10.885	0.022	0.022	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.850	0.897	15.453	0.127	0.127	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.058	0.048	18.543	0.014	0.014	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.031	0.003	16.879	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	GLN	0	-0.073	-0.031	12.692	0.009	0.009	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.947	-0.973	16.496	-0.141	-0.141	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.031	-0.018	17.704	0.016	0.016	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.016	-0.010	16.486	0.014	0.014	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.033	-0.017	19.710	0.010	0.010	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.076	-0.024	22.063	0.016	0.016	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.983	-0.983	22.351	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)