FMO DATABASE

FMODB ID: VQQY1

Calculation Name: 5AOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: A

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2388625.793634
FMO2-HF: Nuclear repulsion	2300067.706499
FMO2-HF: Total energy	-88558.087135
FMO2-MP2: Total energy	-88814.46386

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:1:THR)

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

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.
-42.049	-36.768	14.822	-9.216	-10.887	-0.078

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.056

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	3	THR	0	-0.014	-0.048	3.355	-0.143	1.667	0.044	-0.976	-0.878	0.000
4	A	4	GLU	-1	-0.945	-0.949	6.135	0.722	0.722	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.804	-0.927	7.298	0.531	0.531	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.129	-0.073	9.245	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.983	-0.984	11.703	0.201	0.201	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.008	0.025	9.415	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.031	-0.025	8.571	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.003	0.027	11.555	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.800	-0.866	12.209	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.088	-0.065	15.048	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.054	0.021	18.769	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.092	-0.054	20.920	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.037	0.028	23.784	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.842	-0.932	25.165	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.086	-0.043	25.500	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.017	0.005	28.546	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.050	-0.028	24.890	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.024	0.011	21.894	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.792	-0.868	16.130	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.077	-0.050	17.371	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.073	-0.040	12.839	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.020	-0.014	9.090	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.009	0.005	9.206	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.029	0.024	6.158	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.812	0.859	5.026	0.390	0.390	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.014	0.030	3.058	-1.168	-0.421	0.056	-0.226	-0.577	-0.001
29	A	29	THR	0	-0.062	-0.035	2.587	-3.562	-1.756	1.678	-1.495	-1.989	0.010
30	A	30	PHE	0	-0.044	-0.011	3.306	-3.091	-3.321	0.090	1.073	-0.933	0.001
31	A	31	ASP	-1	-0.849	-0.908	1.761	-36.854	-35.813	12.950	-7.569	-6.421	-0.088
32	A	32	TYR	0	-0.061	-0.040	3.921	1.608	1.715	0.004	-0.023	-0.089	0.000
33	A	33	THR	0	-0.011	-0.005	6.988	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.017	-0.004	9.933	0.178	0.178	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.017	-0.022	13.539	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.003	0.007	16.727	0.036	0.036	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.023	0.009	20.362	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.037	0.022	22.627	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.013	0.011	25.705	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.873	-0.945	28.971	-0.185	-0.185	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.035	-0.024	25.813	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.866	0.948	29.149	0.147	0.147	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.044	0.009	31.205	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.876	-0.933	34.294	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.016	-0.017	31.999	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.050	0.047	33.599	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.018	-0.008	35.552	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.034	-0.008	38.252	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.010	-0.001	35.208	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.024	-0.020	40.901	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.804	0.890	37.133	0.108	0.108	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.003	44.371	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.019	-0.020	46.709	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.026	0.002	47.285	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.008	0.010	50.150	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.025	0.000	53.940	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.005	0.003	54.894	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.038	-0.034	54.033	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.008	0.015	50.839	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.009	0.021	51.015	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.013	-0.004	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	-0.023	52.553	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.042	-0.024	56.133	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.002	-0.012	59.310	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.049	-0.033	62.266	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.078	0.052	65.495	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.028	-0.025	68.833	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.923	-0.953	70.772	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.934	-0.978	69.921	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.017	-0.006	67.604	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.033	-0.021	62.094	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.011	-0.017	61.312	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.004	0.013	55.964	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.020	0.018	55.609	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	-0.028	52.454	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.026	-0.004	51.643	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.043	0.022	46.574	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.036	0.029	48.711	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.016	-0.009	50.538	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.021	-0.002	46.815	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.016	-0.005	44.644	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.781	0.894	48.216	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.015	-0.006	49.441	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.016	0.000	46.328	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.897	-0.951	44.646	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.012	44.008	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.005	0.007	39.560	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.000	-0.004	41.243	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.009	-0.017	41.726	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.028	0.019	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.062	0.039	40.126	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.029	0.002	37.678	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.007	-0.006	38.262	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.034	-0.028	40.463	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.004	0.018	35.415	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.000	-0.002	34.214	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.032	0.012	38.747	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.008	0.004	41.063	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.009	0.010	40.678	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.016	0.003	42.416	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.031	0.001	42.785	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.777	-0.880	44.444	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.007	0.024	46.477	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.884	0.945	45.375	0.081	0.081	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.031	0.012	48.490	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.014	-0.013	50.790	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.000	0.006	52.562	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.895	0.930	55.175	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.046	0.010	57.431	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.023	-0.035	59.889	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.006	0.005	62.063	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.016	0.002	65.807	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.002	0.008	67.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.831	-0.924	70.247	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.068	-0.038	72.669	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.036	-0.020	69.972	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.046	0.033	68.551	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.090	-0.049	67.605	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.011	0.013	63.276	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.002	0.017	65.203	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.016	-0.012	59.725	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.020	0.003	62.796	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.001	-0.002	56.100	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.037	0.014	60.492	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.015	-0.005	58.566	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.004	0.018	54.850	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.011	-0.026	57.554	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.072	-0.012	60.677	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.005	-0.012	63.609	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.034	0.021	61.692	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.019	-0.017	66.064	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.004	0.004	69.030	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.962	0.976	70.943	0.028	0.028	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.068	0.037	67.983	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.020	0.005	70.397	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.890	0.901	70.444	0.033	0.033	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.024	0.024	72.156	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.005	0.000	71.232	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.054	0.007	66.340	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.038	-0.021	67.613	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.102	-0.038	69.459	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.057	-0.012	63.918	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.002	-0.002	60.995	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.030	-0.002	62.269	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.021	0.003	61.385	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.778	-0.858	63.408	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.022	-0.013	61.183	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.024	0.013	64.205	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.032	-0.021	63.858	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.009	-0.007	64.602	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.019	0.004	66.254	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.007	0.009	66.929	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.001	0.004	61.956	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.009	-0.002	58.432	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.003	0.025	59.280	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.006	-0.019	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.020	56.448	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.016	0.006	52.094	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.021	0.016	53.176	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.024	-0.018	50.761	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.020	-0.002	51.166	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.039	0.015	49.913	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.051	-0.053	47.482	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.023	-0.026	49.873	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.035	-0.016	51.119	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.008	-0.003	52.758	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.003	0.016	50.334	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.007	0.003	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.026	-0.013	44.440	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.006	0.021	46.464	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.016	-0.010	45.707	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.054	-0.055	42.677	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.028	-0.017	45.012	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.031	-0.037	46.939	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.024	-0.006	48.900	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.025	50.874	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.011	0.004	54.343	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.813	-0.867	57.093	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.800	-0.873	58.440	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.019	-0.007	59.832	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.038	-0.013	63.452	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.002	0.013	61.895	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.081	-0.074	62.730	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.052	-0.035	59.610	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.000	0.002	53.141	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.006	0.003	53.054	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.033	-0.010	52.842	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.104	0.029	51.735	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.020	-0.017	54.253	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.000	0.011	55.922	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.039	0.032	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.053	-0.059	51.424	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.034	-0.029	45.818	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.042	0.018	52.815	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.015	-0.026	56.060	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.016	0.009	55.872	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.028	-0.009	59.655	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.004	-0.006	60.055	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.005	0.001	64.311	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.019	0.017	67.407	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.053	-0.016	69.053	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.064	0.018	71.432	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.040	-0.018	74.213	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.047	-0.021	76.292	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.884	-0.934	77.818	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.017	-0.022	76.656	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.017	-0.009	78.747	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.045	-0.017	75.613	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.047	0.042	74.256	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.019	-0.027	69.528	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.802	-0.879	66.146	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.010	-0.004	64.192	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.061	-0.033	60.571	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.010	0.016	57.506	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.033	-0.027	53.980	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	CYS	0	0.012	0.013	52.719	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.019	0.017	47.246	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.002	-0.010	45.917	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.040	0.025	43.492	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.023	-0.021	42.144	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.011	0.009	41.877	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.037	-0.033	40.577	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.031	0.010	37.594	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.872	0.944	38.040	0.078	0.078	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.014	0.005	37.018	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.003	-0.009	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.037	0.005	37.014	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.034	0.026	32.910	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.898	0.953	35.714	0.080	0.080	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.012	-0.004	34.760	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.025	0.009	32.838	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.018	0.008	36.147	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.006	0.000	37.536	-0.003	-0.003	0.000	0.000	0.000	0.000

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