FMO DATABASE

FMODB ID: LN1Z9

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	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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2892394.31954
FMO2-HF: Nuclear repulsion	2798561.416761
FMO2-HF: Total energy	-93832.902778
FMO2-MP2: Total energy	-94109.600398

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.
-5.264	-0.125	0.76	-2.84	-3.057	-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 : -0.006 / q_NPA : -0.005

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	-0.015	-0.003	3.872	-0.571	2.209	-0.018	-1.636	-1.127	0.006
4	A	6	LEU	0	-0.041	-0.005	7.042	0.034	0.034	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.011	0.015	9.015	0.276	0.276	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.001	-0.009	12.042	0.171	0.171	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.021	0.000	12.216	-0.166	-0.166	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.039	0.027	12.496	0.045	0.045	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.039	-0.012	11.810	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.006	0.012	12.465	0.085	0.085	0.000	0.000	0.000	0.000
11	A	13	PHE	0	-0.025	-0.031	13.046	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.040	0.022	14.899	0.046	0.046	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.845	0.911	15.130	0.232	0.232	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.032	0.022	12.740	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.021	0.000	14.446	0.075	0.075	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.046	-0.020	12.926	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.030	0.004	15.694	0.062	0.062	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.856	0.934	16.102	0.325	0.325	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.723	-0.834	19.748	-0.198	-0.198	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.872	-0.918	21.869	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.928	-0.961	23.543	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.008	0.000	24.814	0.009	0.009	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.021	-0.011	27.639	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.024	0.003	29.331	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.817	-0.883	32.545	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.907	0.940	31.708	0.063	0.063	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.761	0.865	37.523	0.052	0.052	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.839	0.922	40.889	0.034	0.034	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.045	-0.004	43.315	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.025	-0.047	45.800	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.053	0.013	49.279	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.920	-0.941	51.663	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.009	-0.012	44.915	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.017	0.024	47.250	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.798	-0.892	47.240	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.035	-0.029	46.215	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.759	-0.856	41.535	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.010	0.005	42.950	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.912	-0.938	44.267	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.719	0.821	37.201	0.061	0.061	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.060	0.021	38.489	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.015	0.019	39.800	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.010	0.005	41.387	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.044	-0.030	37.314	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.833	0.880	36.716	0.055	0.055	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.041	0.026	37.739	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.840	0.924	36.157	0.076	0.076	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.013	0.007	33.297	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.008	-0.019	33.858	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.011	0.003	36.187	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.073	-0.047	30.875	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.045	0.026	30.177	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.775	-0.869	33.040	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.109	-0.052	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.054	-0.032	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.809	0.904	30.946	0.082	0.082	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.031	-0.001	33.232	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.791	0.898	29.733	0.157	0.157	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.019	0.015	29.375	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.051	0.026	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.965	-0.987	33.523	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.129	-0.059	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.080	-0.058	24.042	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.022	0.029	29.680	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.925	-0.980	32.652	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.975	-0.975	30.550	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.937	0.960	23.865	0.170	0.170	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.922	-0.958	30.122	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.025	-0.006	33.081	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.020	-0.007	27.609	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.016	-0.016	27.069	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.806	-0.883	32.399	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.002	0.005	34.060	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.055	-0.029	27.131	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.005	-0.004	32.843	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.022	-0.020	35.930	0.004	0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.001	0.015	32.754	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.042	-0.030	33.828	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.953	-0.965	35.910	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.794	-0.877	39.072	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.927	-0.975	40.885	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.918	-0.947	43.102	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.008	-0.004	36.573	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.865	-0.916	40.551	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.047	-0.032	42.693	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.904	-0.951	39.814	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.022	-0.014	37.310	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.005	-0.010	41.259	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.027	0.028	44.776	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.045	-0.026	39.526	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.054	-0.017	41.643	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.786	0.865	44.571	0.038	0.038	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.899	-0.943	47.765	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.737	0.851	40.007	0.040	0.040	0.000	0.000	0.000	0.000
95	A	97	HIS	0	-0.032	-0.005	44.780	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.041	-0.016	38.541	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.068	0.026	37.554	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.024	0.014	39.236	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.774	-0.886	34.026	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.006	-0.022	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.035	-0.007	36.323	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.064	0.016	35.178	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.047	-0.032	28.840	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.807	-0.888	32.865	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.037	0.024	34.776	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.001	0.001	30.420	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.804	-0.880	27.743	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.004	0.023	30.838	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.030	-0.028	33.170	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.031	-0.005	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.026	-0.042	28.515	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.020	-0.007	29.531	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.040	-0.018	29.098	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.831	-0.893	24.328	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-1.008	-0.989	27.350	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.048	-0.019	29.552	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.873	-0.931	23.560	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.896	-0.951	25.503	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.876	-0.944	20.881	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.004	0.006	23.899	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.022	-0.015	26.494	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.843	0.903	20.926	0.015	0.015	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.997	-0.988	22.698	-0.130	-0.130	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.855	0.899	23.833	0.085	0.085	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.039	0.030	25.173	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.038	-0.013	21.765	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.826	-0.910	23.711	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.019	-0.007	26.141	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.763	0.827	24.194	0.087	0.087	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.867	-0.871	23.921	-0.184	-0.184	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.014	0.008	25.600	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.035	0.020	29.074	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.825	0.889	21.115	0.208	0.208	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.851	0.922	26.214	0.160	0.160	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.057	0.029	29.292	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.001	-0.005	29.365	0.005	0.005	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.780	0.862	23.150	0.172	0.172	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.004	0.005	30.838	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.029	-0.008	33.987	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.041	-0.020	31.368	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.052	-0.011	34.473	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.047	-0.011	28.488	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.875	0.928	28.303	0.147	0.147	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.002	0.000	27.359	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	147	ILE	0	0.001	0.003	22.692	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.815	-0.876	25.957	-0.164	-0.164	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.008	0.007	20.835	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.041	-0.015	24.539	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.088	-0.033	26.670	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.010	0.005	21.425	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.001	-0.007	24.863	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.850	-0.909	22.056	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.898	-0.944	20.787	-0.278	-0.278	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.063	-0.033	17.458	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.009	0.007	11.107	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.008	0.009	14.024	0.011	0.011	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.014	-0.012	9.960	-0.130	-0.130	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.032	0.009	11.758	0.133	0.133	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.048	0.018	11.313	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.828	-0.926	11.636	-0.457	-0.457	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.041	-0.014	13.944	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.008	-0.020	17.268	0.014	0.014	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.035	0.003	20.710	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.026	-0.042	23.645	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.864	-0.917	19.793	-0.293	-0.293	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.001	-0.028	19.423	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.003	0.015	22.169	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.009	-0.004	25.134	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.017	0.004	18.682	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.007	0.000	23.299	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.036	0.008	21.848	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.900	0.954	22.470	0.223	0.223	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.838	0.922	22.582	0.227	0.227	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.017	0.012	17.670	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.017	-0.001	16.281	0.007	0.007	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.021	0.003	13.187	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.027	-0.008	12.240	0.064	0.064	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.000	-0.016	6.333	-0.295	-0.295	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.001	-0.004	8.801	0.145	0.145	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.800	-0.869	7.102	-1.259	-1.259	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.023	-0.021	8.187	0.133	0.133	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.020	0.022	9.727	0.074	0.074	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.020	0.010	10.255	0.103	0.103	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.912	0.966	11.657	0.231	0.231	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.009	-0.025	13.326	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.092	0.070	14.066	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.103	0.035	16.573	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.011	-0.023	13.531	0.010	0.010	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.032	-0.035	13.925	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.020	-0.009	15.441	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.004	0.020	18.343	0.019	0.019	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.032	-0.010	15.021	0.008	0.008	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.800	0.886	15.379	0.265	0.265	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.053	-0.031	18.577	0.019	0.019	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.042	-0.018	19.709	0.025	0.025	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.976	-0.983	19.466	-0.229	-0.229	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.010	0.014	16.139	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.001	0.018	11.659	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.004	-0.018	10.876	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.068	-0.017	4.423	0.136	0.247	-0.001	-0.028	-0.082	0.000
201	A	203	VAL	0	0.003	0.009	7.773	0.100	0.100	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.063	0.027	6.379	0.210	0.210	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.088	-0.056	2.350	0.604	1.143	0.697	-0.405	-0.830	-0.003
204	A	206	GLY	0	0.013	0.013	3.630	-0.140	0.044	0.001	-0.030	-0.155	0.000
205	A	207	SER	0	0.026	-0.003	5.523	0.438	0.438	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.056	0.034	5.085	0.146	0.146	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.048	-0.043	7.567	0.189	0.189	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.111	-0.052	9.971	0.140	0.140	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.031	-0.023	5.263	-0.336	-0.336	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.031	0.003	8.374	0.084	0.084	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.775	0.862	11.073	0.323	0.323	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.019	-0.018	14.611	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.898	-0.940	17.167	-0.227	-0.227	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.770	-0.846	13.166	-0.302	-0.302	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.003	0.006	14.747	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.020	-0.021	9.038	0.012	0.012	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.006	-0.002	10.285	0.063	0.063	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.009	0.008	7.956	-0.265	-0.265	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.721	-0.878	7.192	-0.891	-0.891	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.012	0.003	7.858	0.196	0.196	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.016	0.008	8.951	0.267	0.267	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.075	-0.062	7.836	0.304	0.304	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.075	-0.044	3.978	-0.966	-0.726	0.006	-0.085	-0.160	0.000
224	A	226	GLN	0	0.004	0.026	2.966	-3.611	-2.507	0.075	-0.618	-0.560	-0.005
225	A	227	VAL	0	0.038	0.010	3.895	0.096	0.277	0.000	-0.038	-0.143	0.000
226	A	228	TYR	0	-0.066	-0.044	5.408	0.900	0.900	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.022	-0.001	7.674	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.074	-0.046	10.302	0.107	0.107	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.012	0.010	12.113	0.073	0.073	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.019	-0.019	14.028	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.001	0.000	16.764	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.740	-0.857	17.603	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.060	-0.014	12.045	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.022	0.018	14.758	-0.049	-0.049	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.847	-0.925	16.339	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.803	0.901	14.617	0.031	0.031	0.000	0.000	0.000	0.000
237	A	239	MET	0	0.017	0.005	10.204	0.016	0.016	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.841	0.874	15.104	0.162	0.162	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.019	0.032	18.518	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.034	-0.015	16.657	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	GLN	0	-0.041	-0.010	10.862	0.083	0.083	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.895	-0.951	16.047	-0.261	-0.261	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.002	-0.008	17.544	0.009	0.009	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.060	-0.022	16.106	0.023	0.023	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.015	-0.001	19.256	0.009	0.009	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.085	-0.065	21.698	0.011	0.011	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.957	-0.944	21.298	-0.095	-0.095	0.000	0.000	0.000	0.000

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