FMO DATABASE

FMODB ID: 9G532

Calculation Name: 2WS9-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WS9

Chain ID: 1

ChEMBL ID:

UniProt ID: B9VV85

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665734.298927
FMO2-HF: Nuclear repulsion	2570243.013462
FMO2-HF: Total energy	-95491.285465
FMO2-MP2: Total energy	-95770.136933

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(1:1:VAL)

Summations of interaction energy for fragment #1(1:1:VAL)

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.
-14.37	-6.52	2.957	-4.527	-6.279	-0.027

Interaction energy analysis for fragmet #1(1:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.010

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	1	3	ASN	0	-0.090	-0.055	2.406	-4.866	-0.402	1.115	-2.806	-2.772	-0.010
4	1	4	VAL	0	-0.031	-0.024	4.320	0.688	0.861	-0.001	-0.027	-0.145	0.000
5	1	5	GLY	0	0.031	0.025	8.161	0.126	0.126	0.000	0.000	0.000	0.000
6	1	6	GLH	0	-0.152	-0.107	10.150	0.290	0.290	0.000	0.000	0.000	0.000
7	1	7	ASP	-1	-0.941	-0.958	8.596	-1.111	-1.111	0.000	0.000	0.000	0.000
8	1	8	GLY	0	-0.049	-0.027	8.628	0.221	0.221	0.000	0.000	0.000	0.000
9	1	9	GLU	-1	-0.891	-0.927	3.981	-2.791	-2.585	0.000	-0.028	-0.179	0.000
10	1	10	PRO	0	-0.048	-0.050	4.048	-0.608	-0.407	-0.001	-0.040	-0.160	0.000
11	1	11	GLY	0	-0.015	-0.005	2.299	-2.909	-1.080	1.791	-1.505	-2.115	-0.012
12	1	12	GLU	-1	-0.808	-0.872	3.219	-5.044	-4.207	0.054	-0.113	-0.778	-0.005
13	1	13	THR	0	-0.103	-0.062	5.098	1.360	1.500	-0.001	-0.008	-0.130	0.000
14	1	14	GLU	-1	-0.738	-0.832	7.941	-0.866	-0.866	0.000	0.000	0.000	0.000
15	1	15	PRO	0	0.019	0.008	11.350	0.038	0.038	0.000	0.000	0.000	0.000
16	1	16	ARG	1	0.772	0.871	13.087	0.877	0.877	0.000	0.000	0.000	0.000
17	1	17	HIS	0	0.025	0.009	15.154	0.007	0.007	0.000	0.000	0.000	0.000
18	1	18	ALA	0	-0.011	0.003	17.918	0.020	0.020	0.000	0.000	0.000	0.000
19	1	19	LEU	0	0.013	0.006	19.586	0.010	0.010	0.000	0.000	0.000	0.000
20	1	20	SER	0	0.009	-0.002	23.313	0.015	0.015	0.000	0.000	0.000	0.000
21	1	21	PRO	0	0.004	-0.011	26.086	0.000	0.000	0.000	0.000	0.000	0.000
22	1	22	VAL	0	-0.005	-0.006	27.565	0.010	0.010	0.000	0.000	0.000	0.000
23	1	23	ASP	-1	-0.871	-0.923	30.674	-0.073	-0.073	0.000	0.000	0.000	0.000
24	1	24	MET	0	-0.056	-0.034	30.108	0.006	0.006	0.000	0.000	0.000	0.000
25	1	25	HIS	0	0.038	0.024	25.516	0.013	0.013	0.000	0.000	0.000	0.000
26	1	26	VAL	0	0.022	0.018	30.794	0.009	0.009	0.000	0.000	0.000	0.000
27	1	27	HIS	0	-0.041	-0.036	34.327	0.005	0.005	0.000	0.000	0.000	0.000
28	1	28	THR	0	-0.041	-0.031	30.543	0.000	0.000	0.000	0.000	0.000	0.000
29	1	29	ASP	-1	-0.794	-0.857	33.145	0.004	0.004	0.000	0.000	0.000	0.000
30	1	30	VAL	0	-0.004	-0.011	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.037	-0.036	36.863	0.000	0.000	0.000	0.000	0.000	0.000
32	1	32	PHE	0	0.059	0.021	38.004	-0.002	-0.002	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.046	-0.014	35.124	-0.002	-0.002	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.030	-0.022	39.665	0.000	0.000	0.000	0.000	0.000	0.000
35	1	35	ASP	-1	-0.825	-0.895	42.658	-0.004	-0.004	0.000	0.000	0.000	0.000
36	1	36	ARG	1	0.802	0.888	41.436	0.018	0.018	0.000	0.000	0.000	0.000
37	1	37	PHE	0	-0.007	-0.007	46.743	0.002	0.002	0.000	0.000	0.000	0.000
38	1	38	PHE	0	-0.024	-0.005	42.849	-0.003	-0.003	0.000	0.000	0.000	0.000
39	1	39	ASP	-1	-0.802	-0.882	48.766	-0.008	-0.008	0.000	0.000	0.000	0.000
40	1	40	VAL	0	-0.068	-0.030	49.082	0.000	0.000	0.000	0.000	0.000	0.000
41	1	41	GLU	-1	-0.761	-0.849	51.061	0.009	0.009	0.000	0.000	0.000	0.000
42	1	42	THR	0	-0.039	-0.037	54.073	-0.002	-0.002	0.000	0.000	0.000	0.000
43	1	43	LEU	0	0.008	0.017	57.613	0.001	0.001	0.000	0.000	0.000	0.000
44	1	44	GLU	-1	-0.889	-0.941	60.828	0.001	0.001	0.000	0.000	0.000	0.000
45	1	45	LEU	0	-0.040	-0.007	64.622	0.001	0.001	0.000	0.000	0.000	0.000
46	1	46	SER	0	0.023	0.007	67.120	0.001	0.001	0.000	0.000	0.000	0.000
47	1	47	ASN	0	0.011	-0.014	69.345	0.000	0.000	0.000	0.000	0.000	0.000
48	1	48	LEU	0	-0.008	0.027	72.731	0.001	0.001	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.031	-0.021	74.971	0.000	0.000	0.000	0.000	0.000	0.000
50	1	50	GLY	0	-0.001	0.001	75.146	0.000	0.000	0.000	0.000	0.000	0.000
51	1	51	SER	0	-0.034	-0.058	72.570	0.000	0.000	0.000	0.000	0.000	0.000
52	1	52	PRO	0	-0.027	0.015	68.182	0.000	0.000	0.000	0.000	0.000	0.000
53	1	53	ALA	0	0.003	0.000	64.510	0.001	0.001	0.000	0.000	0.000	0.000
54	1	54	THR	0	-0.029	-0.028	62.964	-0.001	-0.001	0.000	0.000	0.000	0.000
55	1	55	HIS	0	-0.025	-0.025	55.975	0.001	0.001	0.000	0.000	0.000	0.000
56	1	56	VAL	0	-0.010	-0.023	54.553	0.000	0.000	0.000	0.000	0.000	0.000
57	1	57	LEU	0	-0.012	0.004	53.705	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	58	ASP	-1	-0.834	-0.936	49.052	0.023	0.023	0.000	0.000	0.000	0.000
59	1	59	PRO	0	-0.014	0.009	47.271	-0.001	-0.001	0.000	0.000	0.000	0.000
60	1	60	PHE	0	0.007	-0.011	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
61	1	61	GLY	0	0.030	0.017	44.434	0.000	0.000	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.054	-0.014	45.650	-0.001	-0.001	0.000	0.000	0.000	0.000
63	1	63	THR	0	0.022	-0.004	44.151	0.000	0.000	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.018	0.004	45.016	-0.002	-0.002	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.034	-0.027	41.243	0.002	0.002	0.000	0.000	0.000	0.000
66	1	66	LEU	0	-0.017	-0.019	43.876	-0.003	-0.003	0.000	0.000	0.000	0.000
67	1	67	ALA	0	-0.023	-0.023	40.952	0.002	0.002	0.000	0.000	0.000	0.000
68	1	68	TRP	0	0.071	0.037	40.666	0.002	0.002	0.000	0.000	0.000	0.000
69	1	69	ALA	0	0.032	0.035	42.203	0.003	0.003	0.000	0.000	0.000	0.000
70	1	70	ARG	1	0.855	0.923	34.465	0.013	0.013	0.000	0.000	0.000	0.000
71	1	71	LEU	0	-0.013	-0.006	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
72	1	72	LEU	0	0.047	0.024	38.067	0.004	0.004	0.000	0.000	0.000	0.000
73	1	73	ASN	0	-0.020	-0.017	38.934	0.008	0.008	0.000	0.000	0.000	0.000
74	1	74	THR	0	-0.034	-0.009	33.031	0.004	0.004	0.000	0.000	0.000	0.000
75	1	75	CYS	0	-0.065	-0.018	34.190	0.004	0.004	0.000	0.000	0.000	0.000
76	1	76	THR	0	-0.003	-0.002	35.291	0.001	0.001	0.000	0.000	0.000	0.000
77	1	77	TYR	0	-0.027	-0.017	37.377	-0.001	-0.001	0.000	0.000	0.000	0.000
78	1	78	PHE	0	0.071	0.026	39.220	0.000	0.000	0.000	0.000	0.000	0.000
79	1	79	PHE	0	-0.012	-0.004	41.786	0.001	0.001	0.000	0.000	0.000	0.000
80	1	80	SER	0	0.001	-0.011	43.363	-0.001	-0.001	0.000	0.000	0.000	0.000
81	1	81	ASP	-1	-0.791	-0.862	46.024	0.016	0.016	0.000	0.000	0.000	0.000
82	1	82	LEU	0	-0.012	-0.001	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
83	1	83	GLU	-1	-0.810	-0.863	51.297	-0.003	-0.003	0.000	0.000	0.000	0.000
84	1	84	LEU	0	0.000	0.003	52.704	0.000	0.000	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.058	-0.030	55.411	-0.001	-0.001	0.000	0.000	0.000	0.000
86	1	86	ILE	0	0.023	0.008	57.101	0.000	0.000	0.000	0.000	0.000	0.000
87	1	87	GLN	0	-0.019	-0.012	58.926	-0.001	-0.001	0.000	0.000	0.000	0.000
88	1	88	PHE	0	0.017	0.020	61.562	-0.001	-0.001	0.000	0.000	0.000	0.000
89	1	89	LYS	1	0.907	0.968	62.191	0.009	0.009	0.000	0.000	0.000	0.000
90	1	90	PHE	0	0.047	0.020	64.255	0.001	0.001	0.000	0.000	0.000	0.000
91	1	91	THR	0	-0.037	-0.030	65.181	-0.001	-0.001	0.000	0.000	0.000	0.000
92	1	92	THR	0	-0.006	-0.003	67.880	0.001	0.001	0.000	0.000	0.000	0.000
93	1	93	THR	0	0.037	0.014	71.463	-0.001	-0.001	0.000	0.000	0.000	0.000
94	1	94	PRO	0	0.048	0.031	70.933	0.001	0.001	0.000	0.000	0.000	0.000
95	1	95	SER	0	0.002	-0.001	73.447	0.000	0.000	0.000	0.000	0.000	0.000
96	1	96	SER	0	-0.069	-0.039	75.484	0.000	0.000	0.000	0.000	0.000	0.000
97	1	97	VAL	0	-0.032	-0.006	73.376	0.001	0.001	0.000	0.000	0.000	0.000
98	1	98	GLY	0	0.024	0.022	76.384	-0.001	-0.001	0.000	0.000	0.000	0.000
99	1	99	GLU	-1	-0.888	-0.942	77.056	-0.002	-0.002	0.000	0.000	0.000	0.000
100	1	100	GLY	0	0.063	0.022	73.561	0.000	0.000	0.000	0.000	0.000	0.000
101	1	101	PHE	0	-0.019	-0.002	72.325	0.000	0.000	0.000	0.000	0.000	0.000
102	1	102	VAL	0	-0.010	0.007	66.867	0.000	0.000	0.000	0.000	0.000	0.000
103	1	103	TRP	0	0.007	0.001	69.281	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	VAL	0	0.005	-0.004	63.030	0.000	0.000	0.000	0.000	0.000	0.000
105	1	105	LYS	1	0.814	0.918	65.019	-0.008	-0.008	0.000	0.000	0.000	0.000
106	1	106	TRP	0	0.050	0.015	56.833	0.000	0.000	0.000	0.000	0.000	0.000
107	1	107	PHE	0	-0.019	0.004	60.832	0.000	0.000	0.000	0.000	0.000	0.000
108	1	108	PRO	0	0.051	0.027	58.275	0.000	0.000	0.000	0.000	0.000	0.000
109	1	109	VAL	0	-0.033	-0.023	53.828	0.000	0.000	0.000	0.000	0.000	0.000
110	1	110	GLY	0	0.009	0.009	57.281	0.001	0.001	0.000	0.000	0.000	0.000
111	1	111	ALA	0	-0.046	-0.005	60.177	0.000	0.000	0.000	0.000	0.000	0.000
112	1	112	PRO	0	-0.004	-0.002	63.307	0.000	0.000	0.000	0.000	0.000	0.000
113	1	113	THR	0	0.065	0.023	64.092	-0.001	-0.001	0.000	0.000	0.000	0.000
114	1	114	LYS	1	0.934	0.982	66.636	-0.015	-0.015	0.000	0.000	0.000	0.000
115	1	115	THR	0	0.000	0.004	69.208	0.000	0.000	0.000	0.000	0.000	0.000
116	1	116	THR	0	0.044	0.038	71.879	0.000	0.000	0.000	0.000	0.000	0.000
117	1	117	ASP	-1	-0.804	-0.862	75.210	0.006	0.006	0.000	0.000	0.000	0.000
118	1	118	ALA	0	-0.040	-0.011	77.318	0.000	0.000	0.000	0.000	0.000	0.000
119	1	119	TRP	0	0.016	0.017	78.173	0.000	0.000	0.000	0.000	0.000	0.000
120	1	120	GLN	0	-0.017	-0.030	79.902	0.000	0.000	0.000	0.000	0.000	0.000
121	1	121	LEU	0	-0.035	-0.003	81.951	0.000	0.000	0.000	0.000	0.000	0.000
122	1	122	GLU	-1	-0.779	-0.889	83.922	0.003	0.003	0.000	0.000	0.000	0.000
123	1	123	GLY	0	-0.030	-0.018	87.426	0.000	0.000	0.000	0.000	0.000	0.000
124	1	124	GLY	0	-0.021	-0.004	88.370	0.000	0.000	0.000	0.000	0.000	0.000
125	1	125	GLY	0	-0.024	-0.003	91.539	0.000	0.000	0.000	0.000	0.000	0.000
126	1	126	ASN	0	0.006	0.001	87.382	0.000	0.000	0.000	0.000	0.000	0.000
127	1	127	SER	0	-0.014	-0.013	85.984	0.000	0.000	0.000	0.000	0.000	0.000
128	1	128	VAL	0	-0.021	0.001	79.618	0.000	0.000	0.000	0.000	0.000	0.000
129	1	129	ARG	1	0.853	0.900	80.247	-0.005	-0.005	0.000	0.000	0.000	0.000
130	1	130	ILE	0	0.027	0.008	75.141	0.000	0.000	0.000	0.000	0.000	0.000
131	1	131	GLN	0	-0.008	-0.040	71.694	0.001	0.001	0.000	0.000	0.000	0.000
132	1	132	GLN	0	-0.007	-0.015	73.805	0.000	0.000	0.000	0.000	0.000	0.000
133	1	133	LEU	0	-0.011	0.000	68.618	0.000	0.000	0.000	0.000	0.000	0.000
134	1	134	ALA	0	0.027	0.009	69.248	0.000	0.000	0.000	0.000	0.000	0.000
135	1	135	VAL	0	-0.006	0.011	70.637	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	136	ALA	0	0.019	0.007	70.713	0.001	0.001	0.000	0.000	0.000	0.000
137	1	137	GLY	0	0.016	-0.003	70.111	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	MET	0	-0.026	-0.019	67.789	0.000	0.000	0.000	0.000	0.000	0.000
139	1	139	SER	0	-0.028	-0.006	63.620	0.001	0.001	0.000	0.000	0.000	0.000
140	1	140	PRO	0	0.030	0.006	61.626	-0.001	-0.001	0.000	0.000	0.000	0.000
141	1	141	THR	0	0.003	0.015	64.739	0.001	0.001	0.000	0.000	0.000	0.000
142	1	142	VAL	0	-0.048	-0.023	63.648	0.000	0.000	0.000	0.000	0.000	0.000
143	1	143	VAL	0	0.011	0.000	66.912	0.000	0.000	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.007	0.000	65.050	-0.001	-0.001	0.000	0.000	0.000	0.000
145	1	145	LYS	1	0.855	0.922	69.248	0.004	0.004	0.000	0.000	0.000	0.000
146	1	146	ILE	0	-0.042	0.004	68.611	-0.001	-0.001	0.000	0.000	0.000	0.000
147	1	147	ALA	0	0.073	0.029	71.179	0.000	0.000	0.000	0.000	0.000	0.000
148	1	148	GLY	0	-0.013	0.001	73.740	0.000	0.000	0.000	0.000	0.000	0.000
149	1	149	SER	0	-0.079	-0.063	68.550	-0.001	-0.001	0.000	0.000	0.000	0.000
150	1	150	ARG	1	0.937	0.955	66.227	0.008	0.008	0.000	0.000	0.000	0.000
151	1	151	SER	0	0.008	0.016	63.319	-0.001	-0.001	0.000	0.000	0.000	0.000
152	1	152	GLN	0	-0.053	-0.021	65.215	0.000	0.000	0.000	0.000	0.000	0.000
153	1	153	ALA	0	0.014	0.009	61.647	0.001	0.001	0.000	0.000	0.000	0.000
154	1	154	CYS	0	-0.049	-0.007	62.196	0.000	0.000	0.000	0.000	0.000	0.000
155	1	155	GLY	0	0.056	0.008	58.760	-0.001	-0.001	0.000	0.000	0.000	0.000
156	1	156	PHE	0	-0.041	-0.009	57.894	0.000	0.000	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.018	-0.015	54.469	0.000	0.000	0.000	0.000	0.000	0.000
158	1	158	VAL	0	-0.046	-0.021	54.530	0.000	0.000	0.000	0.000	0.000	0.000
159	1	159	PRO	0	-0.004	0.010	53.058	0.000	0.000	0.000	0.000	0.000	0.000
160	1	160	TYR	0	-0.014	-0.034	47.664	0.000	0.000	0.000	0.000	0.000	0.000
161	1	161	THR	0	-0.033	-0.030	51.798	0.000	0.000	0.000	0.000	0.000	0.000
162	1	162	SER	0	-0.016	-0.012	50.676	0.001	0.001	0.000	0.000	0.000	0.000
163	1	163	MET	0	-0.004	0.002	52.238	0.001	0.001	0.000	0.000	0.000	0.000
164	1	164	TRP	0	-0.020	-0.007	48.090	0.004	0.004	0.000	0.000	0.000	0.000
165	1	165	ARG	1	0.956	0.971	42.298	-0.059	-0.059	0.000	0.000	0.000	0.000
166	1	166	VAL	0	-0.040	-0.012	41.459	0.000	0.000	0.000	0.000	0.000	0.000
167	1	167	VAL	0	0.051	0.043	44.924	0.002	0.002	0.000	0.000	0.000	0.000
168	1	168	PRO	0	-0.034	-0.024	42.603	0.001	0.001	0.000	0.000	0.000	0.000
169	1	169	VAL	0	0.008	0.009	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
170	1	170	PHE	0	-0.032	-0.023	38.712	0.000	0.000	0.000	0.000	0.000	0.000
171	1	171	TYR	0	-0.048	-0.032	41.814	0.004	0.004	0.000	0.000	0.000	0.000
172	1	172	ASN	0	0.025	0.020	41.075	-0.005	-0.005	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.013	0.004	43.374	0.004	0.004	0.000	0.000	0.000	0.000
174	1	174	TRP	0	-0.002	0.000	46.727	0.000	0.000	0.000	0.000	0.000	0.000
175	1	175	GLY	0	-0.020	-0.007	50.449	0.002	0.002	0.000	0.000	0.000	0.000
176	1	176	ALA	0	0.021	0.004	52.484	-0.002	-0.002	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.011	-0.011	54.655	0.002	0.002	0.000	0.000	0.000	0.000
178	1	178	THR	0	-0.008	-0.012	56.366	0.002	0.002	0.000	0.000	0.000	0.000
179	1	179	LYS	1	0.949	0.986	50.765	-0.054	-0.054	0.000	0.000	0.000	0.000
180	1	180	GLU	-1	-0.841	-0.907	53.957	0.032	0.032	0.000	0.000	0.000	0.000
181	1	181	LYS	1	0.914	0.943	49.771	-0.037	-0.037	0.000	0.000	0.000	0.000
182	1	182	ALA	0	-0.005	-0.005	53.985	-0.002	-0.002	0.000	0.000	0.000	0.000
183	1	183	THR	0	0.042	0.018	53.594	0.000	0.000	0.000	0.000	0.000	0.000
184	1	184	TYR	0	-0.042	-0.022	43.911	0.000	0.000	0.000	0.000	0.000	0.000
185	1	185	ASN	0	0.026	0.010	44.519	0.003	0.003	0.000	0.000	0.000	0.000
186	1	186	TRP	0	-0.020	-0.013	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
187	1	187	LEU	0	0.026	0.017	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
188	1	188	PRO	0	0.003	0.024	50.372	-0.002	-0.002	0.000	0.000	0.000	0.000
189	1	189	GLY	0	0.067	0.019	53.291	0.001	0.001	0.000	0.000	0.000	0.000
190	1	190	ALA	0	-0.006	0.022	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
191	1	191	HIS	0	0.012	-0.002	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	192	PHE	0	0.019	0.002	47.468	0.001	0.001	0.000	0.000	0.000	0.000
193	1	193	GLY	0	0.010	0.011	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
194	1	194	SER	0	-0.042	-0.025	56.535	0.000	0.000	0.000	0.000	0.000	0.000
195	1	195	ILE	0	0.010	-0.002	58.692	-0.001	-0.001	0.000	0.000	0.000	0.000
196	1	196	LEU	0	-0.009	-0.001	61.333	0.000	0.000	0.000	0.000	0.000	0.000
197	1	197	LEU	0	0.010	0.008	61.482	-0.001	-0.001	0.000	0.000	0.000	0.000
198	1	198	THR	0	-0.030	-0.026	65.950	0.000	0.000	0.000	0.000	0.000	0.000
199	1	199	SER	0	0.003	-0.025	69.728	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	200	ASP	-1	-0.819	-0.919	72.168	-0.001	-0.001	0.000	0.000	0.000	0.000
201	1	201	ALA	0	-0.031	-0.011	71.029	0.000	0.000	0.000	0.000	0.000	0.000
202	1	202	HIS	0	-0.037	-0.018	70.114	0.001	0.001	0.000	0.000	0.000	0.000
203	1	203	ASP	-1	-0.688	-0.824	69.395	-0.001	-0.001	0.000	0.000	0.000	0.000
204	1	204	LYS	1	0.812	0.880	70.560	0.001	0.001	0.000	0.000	0.000	0.000
205	1	205	GLY	0	-0.015	-0.026	67.209	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	206	GLY	0	0.033	0.039	63.634	0.001	0.001	0.000	0.000	0.000	0.000
207	1	207	CYS	0	-0.048	-0.022	61.360	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	208	TYR	0	-0.012	-0.012	56.093	-0.001	-0.001	0.000	0.000	0.000	0.000
209	1	209	LEU	0	0.004	0.007	55.170	0.001	0.001	0.000	0.000	0.000	0.000
210	1	210	ARG	1	0.805	0.870	52.644	0.008	0.008	0.000	0.000	0.000	0.000
211	1	211	TYR	0	0.005	-0.025	49.666	0.002	0.002	0.000	0.000	0.000	0.000
212	1	212	ARG	1	0.792	0.886	47.848	0.003	0.003	0.000	0.000	0.000	0.000
213	1	213	PHE	0	-0.006	-0.009	45.015	0.002	0.002	0.000	0.000	0.000	0.000
214	1	214	PRO	0	0.065	0.046	45.156	0.000	0.000	0.000	0.000	0.000	0.000
215	1	215	ARG	1	0.844	0.886	43.901	-0.014	-0.014	0.000	0.000	0.000	0.000
216	1	216	ALA	0	0.000	0.010	41.607	0.003	0.003	0.000	0.000	0.000	0.000
217	1	217	ASN	0	-0.020	-0.007	39.095	-0.004	-0.004	0.000	0.000	0.000	0.000
218	1	218	MET	0	-0.030	-0.018	36.249	0.000	0.000	0.000	0.000	0.000	0.000
219	1	219	TYR	0	0.010	0.011	35.232	0.002	0.002	0.000	0.000	0.000	0.000
220	1	220	CYS	0	-0.016	-0.022	32.629	0.000	0.000	0.000	0.000	0.000	0.000
221	1	221	PRO	0	0.071	0.048	29.658	-0.003	-0.003	0.000	0.000	0.000	0.000
222	1	222	ARG	1	0.885	0.942	31.699	-0.050	-0.050	0.000	0.000	0.000	0.000
223	1	223	PRO	0	-0.001	-0.008	29.777	-0.007	-0.007	0.000	0.000	0.000	0.000
224	1	224	ILE	0	0.037	0.030	31.228	-0.002	-0.002	0.000	0.000	0.000	0.000
225	1	225	PRO	0	0.027	0.021	32.746	-0.003	-0.003	0.000	0.000	0.000	0.000
226	1	226	PRO	0	0.036	-0.005	32.600	-0.005	-0.005	0.000	0.000	0.000	0.000
227	1	227	ALA	0	0.000	0.022	34.538	-0.006	-0.006	0.000	0.000	0.000	0.000
228	1	228	PHE	0	0.009	0.010	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
229	1	229	THR	0	0.047	0.020	36.523	0.002	0.002	0.000	0.000	0.000	0.000
230	1	230	ARG	1	0.863	0.904	29.748	0.027	0.027	0.000	0.000	0.000	0.000
231	1	231	PRO	0	-0.009	0.006	31.919	0.002	0.002	0.000	0.000	0.000	0.000
232	1	232	ALA	0	0.049	0.022	33.338	0.004	0.004	0.000	0.000	0.000	0.000
233	1	233	ASP	-1	-0.760	-0.844	29.400	-0.048	-0.048	0.000	0.000	0.000	0.000
234	1	234	LYS	1	0.912	0.949	26.818	0.083	0.083	0.000	0.000	0.000	0.000
235	1	235	THR	0	-0.063	-0.028	28.759	-0.007	-0.007	0.000	0.000	0.000	0.000
236	1	236	ARG	1	1.003	0.995	30.357	0.114	0.114	0.000	0.000	0.000	0.000
237	1	237	HIS	0	0.021	0.006	32.412	-0.002	-0.002	0.000	0.000	0.000	0.000
238	1	238	LYS	1	0.862	0.912	35.040	0.066	0.066	0.000	0.000	0.000	0.000
239	1	239	PHE	0	0.055	0.039	34.823	0.003	0.003	0.000	0.000	0.000	0.000
240	1	240	PRO	0	0.044	0.030	39.762	-0.005	-0.005	0.000	0.000	0.000	0.000
241	1	241	THR	0	0.001	-0.011	38.468	0.001	0.001	0.000	0.000	0.000	0.000
242	1	242	ASN	0	0.009	-0.001	41.798	0.000	0.000	0.000	0.000	0.000	0.000
243	1	243	ILE	0	0.017	0.022	37.275	0.000	0.000	0.000	0.000	0.000	0.000
244	1	244	ASN	0	-0.068	-0.035	40.338	-0.006	-0.006	0.000	0.000	0.000	0.000
245	1	245	LYS	1	0.931	0.966	40.701	0.080	0.080	0.000	0.000	0.000	0.000
246	1	246	GLN	0	0.068	0.045	42.544	-0.001	-0.001	0.000	0.000	0.000	0.000

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