FMO DATABASE

FMODB ID: LJ519

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	-2668089.709436
FMO2-HF: Nuclear repulsion	2572599.768976
FMO2-HF: Total energy	-95489.940461
FMO2-MP2: Total energy	-95768.896573

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.
-12.856	-6.697	3.644	-4.22	-5.583	-0.016

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 : 0.017 / q_NPA : 0.000

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	-0.132	-0.078	3.035	-3.744	1.001	0.082	-2.740	-2.087	-0.001
4	1	4	VAL	0	-0.074	-0.079	4.655	0.442	0.523	-0.001	-0.015	-0.065	0.000
5	1	5	GLY	0	-0.014	-0.031	8.368	0.223	0.223	0.000	0.000	0.000	0.000
6	1	6	GLH	0	-0.087	-0.067	10.457	0.048	0.048	0.000	0.000	0.000	0.000
7	1	7	ASP	-1	-0.891	-0.880	8.418	-1.168	-1.168	0.000	0.000	0.000	0.000
8	1	8	GLY	0	-0.128	-0.059	9.021	0.203	0.203	0.000	0.000	0.000	0.000
9	1	9	GLU	-1	-0.883	-0.927	4.517	-2.663	-2.533	-0.001	-0.006	-0.123	0.000
10	1	10	PRO	0	-0.023	-0.030	3.837	-0.522	-0.323	0.000	-0.043	-0.156	0.000
11	1	11	GLY	0	-0.042	-0.025	2.021	-2.786	-1.789	3.529	-2.172	-2.354	-0.012
12	1	12	GLU	-1	-0.736	-0.849	3.016	-4.489	-4.628	0.036	0.765	-0.661	-0.003
13	1	13	THR	0	-0.101	-0.042	5.074	1.354	1.500	-0.001	-0.009	-0.137	0.000
14	1	14	GLU	-1	-0.753	-0.855	7.705	-0.988	-0.988	0.000	0.000	0.000	0.000
15	1	15	PRO	0	0.035	0.016	11.091	0.026	0.026	0.000	0.000	0.000	0.000
16	1	16	ARG	1	0.796	0.894	12.776	1.003	1.003	0.000	0.000	0.000	0.000
17	1	17	HIS	0	0.011	0.007	14.976	0.017	0.017	0.000	0.000	0.000	0.000
18	1	18	ALA	0	-0.014	-0.008	17.675	0.032	0.032	0.000	0.000	0.000	0.000
19	1	19	LEU	0	0.018	0.008	19.114	0.012	0.012	0.000	0.000	0.000	0.000
20	1	20	SER	0	-0.010	-0.012	22.831	0.014	0.014	0.000	0.000	0.000	0.000
21	1	21	PRO	0	0.018	-0.019	25.535	0.002	0.002	0.000	0.000	0.000	0.000
22	1	22	VAL	0	-0.024	-0.004	27.554	0.004	0.004	0.000	0.000	0.000	0.000
23	1	23	ASP	-1	-0.870	-0.931	30.111	-0.089	-0.089	0.000	0.000	0.000	0.000
24	1	24	MET	0	-0.043	-0.020	30.024	0.005	0.005	0.000	0.000	0.000	0.000
25	1	25	HIS	0	0.014	0.015	25.484	0.015	0.015	0.000	0.000	0.000	0.000
26	1	26	VAL	0	0.020	0.011	30.632	0.010	0.010	0.000	0.000	0.000	0.000
27	1	27	HIS	0	-0.036	-0.038	34.135	0.005	0.005	0.000	0.000	0.000	0.000
28	1	28	THR	0	0.001	0.006	29.842	0.001	0.001	0.000	0.000	0.000	0.000
29	1	29	ASP	-1	-0.830	-0.890	32.812	-0.002	-0.002	0.000	0.000	0.000	0.000
30	1	30	VAL	0	0.015	-0.012	33.836	0.000	0.000	0.000	0.000	0.000	0.000
31	1	31	SER	0	-0.042	-0.033	36.331	0.000	0.000	0.000	0.000	0.000	0.000
32	1	32	PHE	0	0.035	0.027	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.065	-0.038	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
34	1	34	LEU	0	-0.018	-0.029	39.482	0.000	0.000	0.000	0.000	0.000	0.000
35	1	35	ASP	-1	-0.822	-0.877	42.155	-0.007	-0.007	0.000	0.000	0.000	0.000
36	1	36	ARG	1	0.835	0.917	41.292	0.020	0.020	0.000	0.000	0.000	0.000
37	1	37	PHE	0	-0.009	-0.006	46.521	0.002	0.002	0.000	0.000	0.000	0.000
38	1	38	PHE	0	-0.033	-0.011	42.486	-0.003	-0.003	0.000	0.000	0.000	0.000
39	1	39	ASP	-1	-0.800	-0.889	48.331	-0.007	-0.007	0.000	0.000	0.000	0.000
40	1	40	VAL	0	-0.038	-0.012	48.643	0.000	0.000	0.000	0.000	0.000	0.000
41	1	41	GLU	-1	-0.796	-0.881	50.435	0.009	0.009	0.000	0.000	0.000	0.000
42	1	42	THR	0	0.004	-0.010	53.644	-0.002	-0.002	0.000	0.000	0.000	0.000
43	1	43	LEU	0	-0.033	-0.011	57.065	0.001	0.001	0.000	0.000	0.000	0.000
44	1	44	GLU	-1	-0.862	-0.930	60.127	0.003	0.003	0.000	0.000	0.000	0.000
45	1	45	LEU	0	-0.029	0.004	63.864	0.001	0.001	0.000	0.000	0.000	0.000
46	1	46	SER	0	0.015	0.013	66.533	0.001	0.001	0.000	0.000	0.000	0.000
47	1	47	ASN	0	0.008	-0.008	68.898	-0.001	-0.001	0.000	0.000	0.000	0.000
48	1	48	LEU	0	-0.004	0.011	72.440	0.001	0.001	0.000	0.000	0.000	0.000
49	1	49	THR	0	-0.016	0.001	74.339	0.000	0.000	0.000	0.000	0.000	0.000
50	1	50	GLY	0	-0.005	0.001	74.524	0.000	0.000	0.000	0.000	0.000	0.000
51	1	51	SER	0	-0.031	-0.045	72.170	0.000	0.000	0.000	0.000	0.000	0.000
52	1	52	PRO	0	-0.021	0.009	68.070	0.001	0.001	0.000	0.000	0.000	0.000
53	1	53	ALA	0	0.010	0.007	64.402	0.001	0.001	0.000	0.000	0.000	0.000
54	1	54	THR	0	-0.057	-0.030	62.403	-0.001	-0.001	0.000	0.000	0.000	0.000
55	1	55	HIS	0	-0.004	-0.007	55.397	0.001	0.001	0.000	0.000	0.000	0.000
56	1	56	VAL	0	-0.016	-0.026	54.235	0.000	0.000	0.000	0.000	0.000	0.000
57	1	57	LEU	0	-0.020	0.002	53.334	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	58	ASP	-1	-0.819	-0.932	48.893	0.026	0.026	0.000	0.000	0.000	0.000
59	1	59	PRO	0	-0.050	-0.009	46.882	0.000	0.000	0.000	0.000	0.000	0.000
60	1	60	PHE	0	0.004	-0.015	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
61	1	61	GLY	0	0.047	0.025	43.984	0.001	0.001	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.084	-0.038	44.962	0.000	0.000	0.000	0.000	0.000	0.000
63	1	63	THR	0	0.044	0.009	43.633	0.002	0.002	0.000	0.000	0.000	0.000
64	1	64	ALA	0	-0.030	0.004	44.457	-0.002	-0.002	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.010	0.005	41.017	0.002	0.002	0.000	0.000	0.000	0.000
66	1	66	LEU	0	-0.027	-0.031	43.728	-0.004	-0.004	0.000	0.000	0.000	0.000
67	1	67	ALA	0	-0.023	-0.031	40.393	0.002	0.002	0.000	0.000	0.000	0.000
68	1	68	TRP	0	0.054	0.046	40.542	0.002	0.002	0.000	0.000	0.000	0.000
69	1	69	ALA	0	0.024	0.022	42.039	0.003	0.003	0.000	0.000	0.000	0.000
70	1	70	ARG	1	0.858	0.935	34.204	0.009	0.009	0.000	0.000	0.000	0.000
71	1	71	LEU	0	0.040	0.012	36.905	-0.004	-0.004	0.000	0.000	0.000	0.000
72	1	72	LEU	0	0.039	0.016	37.910	0.003	0.003	0.000	0.000	0.000	0.000
73	1	73	ASN	0	-0.075	-0.041	38.540	0.008	0.008	0.000	0.000	0.000	0.000
74	1	74	THR	0	-0.015	-0.005	32.730	0.004	0.004	0.000	0.000	0.000	0.000
75	1	75	CYS	0	-0.042	0.004	33.756	0.004	0.004	0.000	0.000	0.000	0.000
76	1	76	THR	0	0.000	-0.001	34.988	0.002	0.002	0.000	0.000	0.000	0.000
77	1	77	TYR	0	-0.020	-0.013	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
78	1	78	PHE	0	0.071	0.023	39.061	-0.001	-0.001	0.000	0.000	0.000	0.000
79	1	79	PHE	0	0.014	0.010	41.558	0.001	0.001	0.000	0.000	0.000	0.000
80	1	80	SER	0	0.008	0.005	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
81	1	81	ASP	-1	-0.827	-0.883	45.481	0.015	0.015	0.000	0.000	0.000	0.000
82	1	82	LEU	0	-0.011	-0.015	48.579	0.000	0.000	0.000	0.000	0.000	0.000
83	1	83	GLU	-1	-0.844	-0.899	50.981	-0.004	-0.004	0.000	0.000	0.000	0.000
84	1	84	LEU	0	-0.014	-0.004	52.539	0.000	0.000	0.000	0.000	0.000	0.000
85	1	85	SER	0	-0.026	-0.009	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
86	1	86	ILE	0	0.013	-0.005	56.654	0.001	0.001	0.000	0.000	0.000	0.000
87	1	87	GLN	0	-0.021	-0.020	58.791	-0.001	-0.001	0.000	0.000	0.000	0.000
88	1	88	PHE	0	0.009	0.015	60.979	0.000	0.000	0.000	0.000	0.000	0.000
89	1	89	LYS	1	0.911	0.968	61.937	0.008	0.008	0.000	0.000	0.000	0.000
90	1	90	PHE	0	0.042	0.019	64.065	0.001	0.001	0.000	0.000	0.000	0.000
91	1	91	THR	0	-0.030	-0.018	64.867	-0.001	-0.001	0.000	0.000	0.000	0.000
92	1	92	THR	0	0.033	0.009	67.473	0.000	0.000	0.000	0.000	0.000	0.000
93	1	93	THR	0	0.015	0.006	70.797	-0.001	-0.001	0.000	0.000	0.000	0.000
94	1	94	PRO	0	0.048	0.028	70.396	0.001	0.001	0.000	0.000	0.000	0.000
95	1	95	SER	0	-0.017	-0.006	72.865	0.000	0.000	0.000	0.000	0.000	0.000
96	1	96	SER	0	-0.050	-0.033	75.024	0.000	0.000	0.000	0.000	0.000	0.000
97	1	97	VAL	0	-0.025	-0.003	72.822	0.001	0.001	0.000	0.000	0.000	0.000
98	1	98	GLY	0	0.028	0.023	75.875	-0.001	-0.001	0.000	0.000	0.000	0.000
99	1	99	GLU	-1	-0.978	-1.013	76.407	-0.002	-0.002	0.000	0.000	0.000	0.000
100	1	100	GLY	0	0.063	0.016	73.333	0.000	0.000	0.000	0.000	0.000	0.000
101	1	101	PHE	0	-0.008	0.011	71.993	-0.001	-0.001	0.000	0.000	0.000	0.000
102	1	102	VAL	0	-0.003	0.014	66.480	0.001	0.001	0.000	0.000	0.000	0.000
103	1	103	TRP	0	0.001	-0.006	69.113	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	VAL	0	0.009	-0.002	62.449	0.000	0.000	0.000	0.000	0.000	0.000
105	1	105	LYS	1	0.818	0.916	64.752	-0.009	-0.009	0.000	0.000	0.000	0.000
106	1	106	TRP	0	0.045	0.016	56.532	0.000	0.000	0.000	0.000	0.000	0.000
107	1	107	PHE	0	-0.044	-0.021	60.565	0.000	0.000	0.000	0.000	0.000	0.000
108	1	108	PRO	0	0.040	0.021	58.059	0.000	0.000	0.000	0.000	0.000	0.000
109	1	109	VAL	0	-0.026	-0.024	53.443	0.000	0.000	0.000	0.000	0.000	0.000
110	1	110	GLY	0	-0.002	0.000	56.906	0.001	0.001	0.000	0.000	0.000	0.000
111	1	111	ALA	0	-0.045	-0.004	59.563	0.000	0.000	0.000	0.000	0.000	0.000
112	1	112	PRO	0	-0.002	0.000	62.693	0.000	0.000	0.000	0.000	0.000	0.000
113	1	113	THR	0	0.056	-0.005	64.042	-0.001	-0.001	0.000	0.000	0.000	0.000
114	1	114	LYS	1	0.942	0.994	66.313	-0.017	-0.017	0.000	0.000	0.000	0.000
115	1	115	THR	0	-0.030	0.007	69.062	0.000	0.000	0.000	0.000	0.000	0.000
116	1	116	THR	0	0.054	0.028	71.752	0.000	0.000	0.000	0.000	0.000	0.000
117	1	117	ASP	-1	-0.825	-0.885	74.985	0.007	0.007	0.000	0.000	0.000	0.000
118	1	118	ALA	0	-0.047	-0.036	77.016	0.000	0.000	0.000	0.000	0.000	0.000
119	1	119	TRP	0	-0.026	0.002	77.775	0.000	0.000	0.000	0.000	0.000	0.000
120	1	120	GLN	0	-0.026	-0.028	79.562	0.000	0.000	0.000	0.000	0.000	0.000
121	1	121	LEU	0	-0.015	0.015	81.243	0.000	0.000	0.000	0.000	0.000	0.000
122	1	122	GLU	-1	-0.786	-0.900	83.245	0.004	0.004	0.000	0.000	0.000	0.000
123	1	123	GLY	0	-0.013	-0.017	86.796	0.000	0.000	0.000	0.000	0.000	0.000
124	1	124	GLY	0	-0.021	0.003	88.427	0.000	0.000	0.000	0.000	0.000	0.000
125	1	125	GLY	0	-0.007	0.006	91.514	0.000	0.000	0.000	0.000	0.000	0.000
126	1	126	ASN	0	-0.013	-0.013	86.735	0.000	0.000	0.000	0.000	0.000	0.000
127	1	127	SER	0	0.027	0.003	85.262	0.000	0.000	0.000	0.000	0.000	0.000
128	1	128	VAL	0	-0.056	-0.018	79.120	0.000	0.000	0.000	0.000	0.000	0.000
129	1	129	ARG	1	0.855	0.909	79.822	-0.006	-0.006	0.000	0.000	0.000	0.000
130	1	130	ILE	0	0.027	0.021	74.333	0.000	0.000	0.000	0.000	0.000	0.000
131	1	131	GLN	0	0.008	-0.044	71.417	0.001	0.001	0.000	0.000	0.000	0.000
132	1	132	GLN	0	0.041	0.021	73.414	0.000	0.000	0.000	0.000	0.000	0.000
133	1	133	LEU	0	-0.031	-0.029	67.940	0.000	0.000	0.000	0.000	0.000	0.000
134	1	134	ALA	0	0.023	0.017	68.880	0.000	0.000	0.000	0.000	0.000	0.000
135	1	135	VAL	0	-0.008	0.003	70.602	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	136	ALA	0	0.018	0.009	70.316	0.001	0.001	0.000	0.000	0.000	0.000
137	1	137	GLY	0	0.008	-0.012	69.575	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	MET	0	-0.028	-0.004	67.361	-0.001	-0.001	0.000	0.000	0.000	0.000
139	1	139	SER	0	-0.011	0.001	63.354	0.000	0.000	0.000	0.000	0.000	0.000
140	1	140	PRO	0	0.033	0.005	61.546	-0.001	-0.001	0.000	0.000	0.000	0.000
141	1	141	THR	0	0.017	0.020	64.731	0.001	0.001	0.000	0.000	0.000	0.000
142	1	142	VAL	0	-0.046	-0.019	63.268	-0.001	-0.001	0.000	0.000	0.000	0.000
143	1	143	VAL	0	0.012	0.002	66.598	0.000	0.000	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.014	0.001	64.993	-0.001	-0.001	0.000	0.000	0.000	0.000
145	1	145	LYS	1	0.949	0.993	69.008	0.005	0.005	0.000	0.000	0.000	0.000
146	1	146	ILE	0	-0.006	0.013	67.891	-0.001	-0.001	0.000	0.000	0.000	0.000
147	1	147	ALA	0	0.080	0.012	70.508	0.000	0.000	0.000	0.000	0.000	0.000
148	1	148	GLY	0	-0.048	-0.008	72.782	0.000	0.000	0.000	0.000	0.000	0.000
149	1	149	SER	0	-0.072	-0.040	68.139	-0.001	-0.001	0.000	0.000	0.000	0.000
150	1	150	ARG	1	0.971	0.982	65.809	0.009	0.009	0.000	0.000	0.000	0.000
151	1	151	SER	0	-0.008	-0.007	62.695	-0.001	-0.001	0.000	0.000	0.000	0.000
152	1	152	GLN	0	-0.104	-0.059	64.316	0.000	0.000	0.000	0.000	0.000	0.000
153	1	153	ALA	0	0.026	0.023	60.984	0.001	0.001	0.000	0.000	0.000	0.000
154	1	154	CYS	0	-0.037	0.009	61.775	0.000	0.000	0.000	0.000	0.000	0.000
155	1	155	GLY	0	0.051	0.006	58.786	-0.001	-0.001	0.000	0.000	0.000	0.000
156	1	156	PHE	0	-0.058	-0.013	57.746	0.000	0.000	0.000	0.000	0.000	0.000
157	1	157	SER	0	0.007	-0.024	54.073	0.000	0.000	0.000	0.000	0.000	0.000
158	1	158	VAL	0	-0.045	-0.015	54.358	0.000	0.000	0.000	0.000	0.000	0.000
159	1	159	PRO	0	0.013	0.007	52.548	0.000	0.000	0.000	0.000	0.000	0.000
160	1	160	TYR	0	-0.028	-0.030	46.993	0.001	0.001	0.000	0.000	0.000	0.000
161	1	161	THR	0	-0.022	-0.026	51.299	0.001	0.001	0.000	0.000	0.000	0.000
162	1	162	SER	0	-0.037	-0.016	50.242	0.002	0.002	0.000	0.000	0.000	0.000
163	1	163	MET	0	0.016	0.013	52.324	0.000	0.000	0.000	0.000	0.000	0.000
164	1	164	TRP	0	-0.026	-0.007	47.560	0.004	0.004	0.000	0.000	0.000	0.000
165	1	165	ARG	1	0.961	0.984	41.787	-0.062	-0.062	0.000	0.000	0.000	0.000
166	1	166	VAL	0	-0.051	-0.027	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
167	1	167	VAL	0	0.045	0.035	44.475	0.002	0.002	0.000	0.000	0.000	0.000
168	1	168	PRO	0	-0.036	-0.019	42.359	0.001	0.001	0.000	0.000	0.000	0.000
169	1	169	VAL	0	0.010	0.010	40.249	-0.002	-0.002	0.000	0.000	0.000	0.000
170	1	170	PHE	0	-0.032	-0.026	38.190	0.001	0.001	0.000	0.000	0.000	0.000
171	1	171	TYR	0	-0.031	-0.018	41.488	0.003	0.003	0.000	0.000	0.000	0.000
172	1	172	ASN	0	0.008	0.009	40.404	-0.005	-0.005	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.013	0.003	42.876	0.004	0.004	0.000	0.000	0.000	0.000
174	1	174	TRP	0	0.017	0.001	46.405	0.000	0.000	0.000	0.000	0.000	0.000
175	1	175	GLY	0	-0.044	-0.015	50.032	0.001	0.001	0.000	0.000	0.000	0.000
176	1	176	ALA	0	0.010	0.001	51.934	-0.002	-0.002	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.004	-0.012	54.554	0.002	0.002	0.000	0.000	0.000	0.000
178	1	178	THR	0	-0.018	-0.003	56.309	0.002	0.002	0.000	0.000	0.000	0.000
179	1	179	LYS	1	0.930	0.954	50.866	-0.059	-0.059	0.000	0.000	0.000	0.000
180	1	180	GLU	-1	-0.854	-0.902	54.069	0.036	0.036	0.000	0.000	0.000	0.000
181	1	181	LYS	1	0.932	0.962	49.283	-0.045	-0.045	0.000	0.000	0.000	0.000
182	1	182	ALA	0	0.042	0.011	52.561	-0.002	-0.002	0.000	0.000	0.000	0.000
183	1	183	THR	0	0.023	0.018	52.933	0.000	0.000	0.000	0.000	0.000	0.000
184	1	184	TYR	0	-0.050	-0.030	43.760	0.001	0.001	0.000	0.000	0.000	0.000
185	1	185	ASN	0	0.010	0.018	44.477	0.004	0.004	0.000	0.000	0.000	0.000
186	1	186	TRP	0	-0.024	-0.042	46.842	-0.002	-0.002	0.000	0.000	0.000	0.000
187	1	187	LEU	0	0.030	0.029	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
188	1	188	PRO	0	0.026	0.031	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
189	1	189	GLY	0	0.063	0.004	52.471	0.001	0.001	0.000	0.000	0.000	0.000
190	1	190	ALA	0	0.013	0.037	47.786	0.000	0.000	0.000	0.000	0.000	0.000
191	1	191	HIS	0	0.001	-0.018	49.346	-0.002	-0.002	0.000	0.000	0.000	0.000
192	1	192	PHE	0	0.015	0.001	47.001	0.001	0.001	0.000	0.000	0.000	0.000
193	1	193	GLY	0	0.021	0.032	52.702	-0.001	-0.001	0.000	0.000	0.000	0.000
194	1	194	SER	0	-0.028	-0.020	56.196	0.000	0.000	0.000	0.000	0.000	0.000
195	1	195	ILE	0	0.017	0.006	58.579	-0.001	-0.001	0.000	0.000	0.000	0.000
196	1	196	LEU	0	0.004	0.002	61.011	0.001	0.001	0.000	0.000	0.000	0.000
197	1	197	LEU	0	-0.009	0.003	61.347	-0.001	-0.001	0.000	0.000	0.000	0.000
198	1	198	THR	0	-0.003	-0.013	65.528	0.000	0.000	0.000	0.000	0.000	0.000
199	1	199	SER	0	0.005	-0.034	69.269	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	200	ASP	-1	-0.859	-0.921	71.676	0.000	0.000	0.000	0.000	0.000	0.000
201	1	201	ALA	0	-0.035	-0.015	70.709	0.000	0.000	0.000	0.000	0.000	0.000
202	1	202	HIS	0	-0.018	-0.018	69.219	0.001	0.001	0.000	0.000	0.000	0.000
203	1	203	ASP	-1	-0.740	-0.843	69.063	0.000	0.000	0.000	0.000	0.000	0.000
204	1	204	LYS	1	0.827	0.878	70.557	0.000	0.000	0.000	0.000	0.000	0.000
205	1	205	GLY	0	-0.029	-0.029	66.944	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	206	GLY	0	0.023	0.032	63.414	0.001	0.001	0.000	0.000	0.000	0.000
207	1	207	CYS	0	-0.041	-0.017	60.853	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	208	TYR	0	-0.005	0.014	55.829	-0.001	-0.001	0.000	0.000	0.000	0.000
209	1	209	LEU	0	0.016	0.005	54.845	0.000	0.000	0.000	0.000	0.000	0.000
210	1	210	ARG	1	0.825	0.893	51.871	0.008	0.008	0.000	0.000	0.000	0.000
211	1	211	TYR	0	-0.042	-0.059	49.279	0.002	0.002	0.000	0.000	0.000	0.000
212	1	212	ARG	1	0.864	0.938	47.783	0.008	0.008	0.000	0.000	0.000	0.000
213	1	213	PHE	0	-0.009	-0.020	44.672	0.002	0.002	0.000	0.000	0.000	0.000
214	1	214	PRO	0	0.067	0.046	44.762	0.000	0.000	0.000	0.000	0.000	0.000
215	1	215	ARG	1	0.860	0.902	43.665	-0.011	-0.011	0.000	0.000	0.000	0.000
216	1	216	ALA	0	0.011	0.009	41.052	0.003	0.003	0.000	0.000	0.000	0.000
217	1	217	ASN	0	-0.019	-0.005	38.733	-0.004	-0.004	0.000	0.000	0.000	0.000
218	1	218	MET	0	-0.039	-0.016	35.871	0.001	0.001	0.000	0.000	0.000	0.000
219	1	219	TYR	0	0.018	0.009	34.896	0.001	0.001	0.000	0.000	0.000	0.000
220	1	220	CYS	0	-0.020	-0.022	32.076	0.000	0.000	0.000	0.000	0.000	0.000
221	1	221	PRO	0	0.057	0.035	28.907	-0.002	-0.002	0.000	0.000	0.000	0.000
222	1	222	ARG	1	0.898	0.958	30.979	-0.057	-0.057	0.000	0.000	0.000	0.000
223	1	223	PRO	0	-0.005	-0.015	29.729	-0.007	-0.007	0.000	0.000	0.000	0.000
224	1	224	ILE	0	0.035	0.028	30.480	-0.004	-0.004	0.000	0.000	0.000	0.000
225	1	225	PRO	0	0.022	0.011	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
226	1	226	PRO	0	0.040	-0.004	32.131	-0.006	-0.006	0.000	0.000	0.000	0.000
227	1	227	ALA	0	-0.004	0.021	34.077	-0.006	-0.006	0.000	0.000	0.000	0.000
228	1	228	PHE	0	0.022	0.016	35.378	-0.002	-0.002	0.000	0.000	0.000	0.000
229	1	229	THR	0	0.028	0.011	36.085	0.003	0.003	0.000	0.000	0.000	0.000
230	1	230	ARG	1	0.889	0.910	29.112	0.010	0.010	0.000	0.000	0.000	0.000
231	1	231	PRO	0	-0.019	0.009	31.850	0.001	0.001	0.000	0.000	0.000	0.000
232	1	232	ALA	0	0.033	0.014	33.191	0.004	0.004	0.000	0.000	0.000	0.000
233	1	233	ASP	-1	-0.766	-0.865	29.411	-0.029	-0.029	0.000	0.000	0.000	0.000
234	1	234	LYS	1	0.914	0.952	26.709	0.066	0.066	0.000	0.000	0.000	0.000
235	1	235	THR	0	-0.054	-0.013	28.804	-0.010	-0.010	0.000	0.000	0.000	0.000
236	1	236	ARG	1	0.994	0.994	30.112	0.111	0.111	0.000	0.000	0.000	0.000
237	1	237	HIS	0	0.038	0.012	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
238	1	238	LYS	1	0.856	0.918	34.547	0.063	0.063	0.000	0.000	0.000	0.000
239	1	239	PHE	0	0.051	0.031	34.387	0.004	0.004	0.000	0.000	0.000	0.000
240	1	240	PRO	0	0.042	0.030	39.386	-0.005	-0.005	0.000	0.000	0.000	0.000
241	1	241	THR	0	-0.059	-0.039	38.352	0.001	0.001	0.000	0.000	0.000	0.000
242	1	242	ASN	0	0.031	0.012	41.638	0.003	0.003	0.000	0.000	0.000	0.000
243	1	243	ILE	0	0.000	0.005	36.662	0.000	0.000	0.000	0.000	0.000	0.000
244	1	244	ASN	0	-0.059	-0.050	39.915	-0.003	-0.003	0.000	0.000	0.000	0.000
245	1	245	LYS	1	0.992	1.019	40.441	0.083	0.083	0.000	0.000	0.000	0.000
246	1	246	GLN	0	0.064	0.040	42.399	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)