FMO DATABASE

FMODB ID: YV6L2

Calculation Name: 2WS9-2-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WS9

Chain ID: 2

ChEMBL ID:

UniProt ID: B9VV85

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2180945.486633
FMO2-HF: Nuclear repulsion	2103772.820204
FMO2-HF: Total energy	-77172.666429
FMO2-MP2: Total energy	-77398.004653

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(2:31:GLY)

Summations of interaction energy for fragment #1(2:31:GLY)

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.
0.018999999999999	1.328	-0.01	-0.587	-0.712	0

Interaction energy analysis for fragmet #1(2:31:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.003

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].
3	2	33	THR	0	0.002	0.015	3.815	0.401	1.341	-0.013	-0.377	-0.550
4	2	34	TYR	0	-0.030	-0.015	6.518	0.348	0.348	0.000	0.000	0.000
5	2	35	CYS	0	-0.017	-0.010	9.955	0.037	0.037	0.000	0.000	0.000
6	2	36	TYR	0	0.061	0.027	12.815	0.089	0.089	0.000	0.000	0.000
7	2	37	SER	0	-0.020	-0.022	14.882	0.058	0.058	0.000	0.000	0.000
8	2	38	LYS	1	0.943	0.974	11.052	0.155	0.155	0.000	0.000	0.000
9	2	39	PRO	0	0.008	0.006	13.644	0.033	0.033	0.000	0.000	0.000
10	2	40	ASP	-1	-0.863	-0.919	16.939	-0.155	-0.155	0.000	0.000	0.000
11	2	41	GLY	0	0.047	0.019	20.297	-0.004	-0.004	0.000	0.000	0.000
12	2	42	ARG	1	0.909	0.949	22.747	0.155	0.155	0.000	0.000	0.000
13	2	43	PRO	0	0.013	0.008	25.843	-0.012	-0.012	0.000	0.000	0.000
14	2	44	PRO	0	0.010	-0.004	28.419	-0.002	-0.002	0.000	0.000	0.000
15	2	45	SER	0	0.025	0.000	30.018	0.006	0.006	0.000	0.000	0.000
16	2	46	THR	0	-0.039	-0.017	32.513	0.004	0.004	0.000	0.000	0.000
17	2	47	VAL	0	-0.012	0.010	32.797	0.000	0.000	0.000	0.000	0.000
18	2	48	SER	0	-0.040	-0.010	35.638	0.001	0.001	0.000	0.000	0.000
19	2	49	ASP	-1	-0.845	-0.933	37.073	-0.061	-0.061	0.000	0.000	0.000
20	2	50	PRO	0	-0.010	-0.015	36.158	-0.003	-0.003	0.000	0.000	0.000
21	2	51	VAL	0	0.029	0.027	29.935	-0.003	-0.003	0.000	0.000	0.000
22	2	52	THR	0	-0.018	-0.006	30.388	0.009	0.009	0.000	0.000	0.000
23	2	53	ARG	1	0.902	0.949	21.037	0.069	0.069	0.000	0.000	0.000
24	2	54	LEU	0	0.009	0.009	24.741	0.012	0.012	0.000	0.000	0.000
25	2	55	GLY	0	0.022	0.018	24.121	-0.007	-0.007	0.000	0.000	0.000
26	2	56	PRO	0	0.067	0.009	19.791	-0.006	-0.006	0.000	0.000	0.000
27	2	57	THR	0	-0.017	-0.014	21.612	-0.004	-0.004	0.000	0.000	0.000
28	2	58	LEU	0	-0.005	0.007	23.986	0.003	0.003	0.000	0.000	0.000
29	2	59	SER	0	-0.029	-0.003	21.219	-0.007	-0.007	0.000	0.000	0.000
30	2	60	ARG	1	0.900	0.949	20.711	-0.006	-0.006	0.000	0.000	0.000
31	2	61	HIS	0	0.050	0.015	16.260	0.003	0.003	0.000	0.000	0.000
32	2	62	TYR	0	-0.044	-0.017	17.619	0.030	0.030	0.000	0.000	0.000
33	2	63	THR	0	0.025	0.011	15.970	-0.035	-0.035	0.000	0.000	0.000
34	2	64	PHE	0	-0.020	-0.008	17.133	0.029	0.029	0.000	0.000	0.000
35	2	65	LYS	1	0.947	0.990	17.328	0.078	0.078	0.000	0.000	0.000
36	2	66	VAL	0	-0.062	-0.041	15.973	0.009	0.009	0.000	0.000	0.000
37	2	67	GLY	0	0.035	0.016	19.016	0.011	0.011	0.000	0.000	0.000
38	2	68	GLU	-1	-0.910	-0.949	19.911	-0.097	-0.097	0.000	0.000	0.000
39	2	69	TRP	0	0.048	0.022	15.717	-0.009	-0.009	0.000	0.000	0.000
40	2	70	PRO	0	-0.009	-0.017	20.989	0.014	0.014	0.000	0.000	0.000
41	2	71	HIS	0	-0.003	-0.015	24.060	-0.014	-0.014	0.000	0.000	0.000
42	2	72	SER	0	-0.048	-0.021	25.797	-0.005	-0.005	0.000	0.000	0.000
43	2	73	GLN	0	0.020	0.023	23.923	0.002	0.002	0.000	0.000	0.000
44	2	74	SER	0	-0.005	0.005	24.960	-0.003	-0.003	0.000	0.000	0.000
45	2	75	HIS	1	0.845	0.890	22.509	0.168	0.168	0.000	0.000	0.000
46	2	76	GLY	0	0.013	0.004	22.067	0.015	0.015	0.000	0.000	0.000
47	2	77	HIS	1	0.824	0.931	22.331	0.193	0.193	0.000	0.000	0.000
48	2	78	ALA	0	-0.004	-0.010	20.045	-0.030	-0.030	0.000	0.000	0.000
49	2	79	TRP	0	-0.010	0.004	18.538	0.025	0.025	0.000	0.000	0.000
50	2	80	ILE	0	-0.016	-0.009	18.897	-0.043	-0.043	0.000	0.000	0.000
51	2	81	CYS	0	-0.022	-0.031	17.375	0.039	0.039	0.000	0.000	0.000
52	2	82	PRO	0	0.030	0.023	18.902	-0.038	-0.038	0.000	0.000	0.000
53	2	83	LEU	0	-0.039	0.022	15.692	0.017	0.017	0.000	0.000	0.000
54	2	84	PRO	0	-0.032	-0.045	20.321	0.009	0.009	0.000	0.000	0.000
55	2	85	SER	0	0.091	0.006	22.155	0.004	0.004	0.000	0.000	0.000
56	2	86	ASP	-1	-0.815	-0.854	24.612	-0.146	-0.146	0.000	0.000	0.000
57	2	87	LYS	1	0.775	0.875	22.037	0.178	0.178	0.000	0.000	0.000
58	2	88	LEU	0	0.101	0.055	24.320	0.005	0.005	0.000	0.000	0.000
59	2	89	LYS	1	0.998	0.996	25.677	0.104	0.104	0.000	0.000	0.000
60	2	90	LYS	1	0.881	0.942	24.516	0.100	0.100	0.000	0.000	0.000
61	2	91	MET	0	-0.033	0.001	20.188	0.005	0.005	0.000	0.000	0.000
62	2	92	GLY	0	0.018	-0.001	24.141	0.004	0.004	0.000	0.000	0.000
63	2	93	SER	0	0.039	0.018	25.629	0.001	0.001	0.000	0.000	0.000
64	2	94	PHE	0	0.035	0.021	23.076	0.002	0.002	0.000	0.000	0.000
65	2	95	HIS	0	-0.018	-0.019	25.466	-0.006	-0.006	0.000	0.000	0.000
66	2	96	GLU	-1	-0.910	-0.956	27.499	-0.054	-0.054	0.000	0.000	0.000
67	2	97	VAL	0	-0.006	-0.003	28.401	0.002	0.002	0.000	0.000	0.000
68	2	98	VAL	0	0.001	-0.004	26.001	0.000	0.000	0.000	0.000	0.000
69	2	99	LYS	1	0.882	0.955	29.271	0.056	0.056	0.000	0.000	0.000
70	2	100	ALA	0	-0.019	0.004	32.048	0.002	0.002	0.000	0.000	0.000
71	2	101	HIS	0	-0.071	-0.052	31.928	0.009	0.009	0.000	0.000	0.000
72	2	102	HIS	0	0.028	0.031	32.939	-0.006	-0.006	0.000	0.000	0.000
73	2	103	LEU	0	-0.066	-0.032	31.071	-0.007	-0.007	0.000	0.000	0.000
74	2	104	VAL	0	-0.015	-0.023	25.240	0.008	0.008	0.000	0.000	0.000
75	2	105	LYS	1	0.887	0.975	23.268	0.154	0.154	0.000	0.000	0.000
76	2	106	ASN	0	-0.074	-0.052	19.926	0.027	0.027	0.000	0.000	0.000
77	2	107	GLY	0	0.045	0.045	17.472	-0.016	-0.016	0.000	0.000	0.000
78	2	108	TRP	0	-0.007	-0.019	14.927	0.067	0.067	0.000	0.000	0.000
79	2	109	ASP	-1	-0.842	-0.913	9.760	-0.648	-0.648	0.000	0.000	0.000
80	2	110	VAL	0	-0.003	-0.013	10.370	0.143	0.143	0.000	0.000	0.000
81	2	111	VAL	0	0.030	0.014	6.756	-0.313	-0.313	0.000	0.000	0.000
82	2	112	VAL	0	-0.034	-0.009	8.415	0.235	0.235	0.000	0.000	0.000
83	2	113	GLN	0	-0.035	-0.038	8.685	-0.131	-0.131	0.000	0.000	0.000
84	2	114	VAL	0	-0.002	0.013	10.802	0.014	0.014	0.000	0.000	0.000
85	2	115	ASN	0	-0.029	-0.011	13.221	0.073	0.073	0.000	0.000	0.000
86	2	116	ALA	0	0.018	0.003	15.495	-0.007	-0.007	0.000	0.000	0.000
87	2	117	SER	0	-0.008	-0.012	16.543	0.032	0.032	0.000	0.000	0.000
88	2	118	PHE	0	0.012	-0.009	17.318	-0.017	-0.017	0.000	0.000	0.000
89	2	119	ALA	0	-0.007	-0.004	18.409	-0.001	-0.001	0.000	0.000	0.000
90	2	120	HIS	0	0.013	0.028	18.735	0.001	0.001	0.000	0.000	0.000
91	2	121	SER	0	-0.033	-0.005	18.496	0.000	0.000	0.000	0.000	0.000
92	2	122	GLY	0	0.098	0.035	18.050	0.005	0.005	0.000	0.000	0.000
93	2	123	ALA	0	-0.072	-0.041	14.723	-0.017	-0.017	0.000	0.000	0.000
94	2	124	LEU	0	0.017	0.029	13.125	0.034	0.034	0.000	0.000	0.000
95	2	125	CYS	0	-0.006	0.004	12.624	-0.113	-0.113	0.000	0.000	0.000
96	2	126	VAL	0	-0.019	-0.007	10.022	0.091	0.091	0.000	0.000	0.000
97	2	127	ALA	0	0.019	-0.004	11.024	-0.203	-0.203	0.000	0.000	0.000
98	2	128	ALA	0	-0.004	0.000	12.886	0.056	0.056	0.000	0.000	0.000
99	2	129	VAL	0	-0.020	-0.020	14.503	0.000	0.000	0.000	0.000	0.000
100	2	130	PRO	0	-0.020	-0.005	18.148	0.014	0.014	0.000	0.000	0.000
101	2	131	GLU	-1	-0.814	-0.915	20.634	-0.225	-0.225	0.000	0.000	0.000
102	2	132	TYR	0	-0.083	-0.056	21.250	0.014	0.014	0.000	0.000	0.000
103	2	133	GLU	-1	-0.957	-0.977	23.326	-0.167	-0.167	0.000	0.000	0.000
104	2	134	HIS	0	0.081	0.029	26.256	-0.002	-0.002	0.000	0.000	0.000
105	2	135	THR	0	-0.040	-0.026	25.809	0.014	0.014	0.000	0.000	0.000
106	2	136	HIS	0	0.015	0.009	28.450	0.005	0.005	0.000	0.000	0.000
107	2	137	GLU	-1	-0.936	-0.961	31.726	-0.107	-0.107	0.000	0.000	0.000
108	2	138	LYS	1	0.940	1.017	28.444	0.166	0.166	0.000	0.000	0.000
109	2	139	ALA	0	-0.062	-0.070	28.762	-0.015	-0.015	0.000	0.000	0.000
110	2	140	LEU	0	-0.025	-0.014	25.986	0.006	0.006	0.000	0.000	0.000
111	2	141	LYS	1	0.979	0.977	26.680	0.125	0.125	0.000	0.000	0.000
112	2	142	TRP	0	-0.051	-0.028	18.584	-0.011	-0.011	0.000	0.000	0.000
113	2	143	SER	0	-0.072	-0.034	23.579	0.023	0.023	0.000	0.000	0.000
114	2	144	GLU	-1	-0.896	-0.955	23.209	-0.197	-0.197	0.000	0.000	0.000
115	2	145	LEU	0	-0.062	-0.028	24.369	0.024	0.024	0.000	0.000	0.000
116	2	146	GLU	-1	-0.838	-0.913	24.854	-0.191	-0.191	0.000	0.000	0.000
117	2	147	GLU	-1	-0.840	-0.927	21.862	-0.270	-0.270	0.000	0.000	0.000
118	2	148	PRO	0	-0.004	-0.006	25.227	0.010	0.010	0.000	0.000	0.000
119	2	149	ALA	0	-0.005	-0.024	26.013	0.004	0.004	0.000	0.000	0.000
120	2	150	TYR	0	0.064	0.033	25.040	-0.018	-0.018	0.000	0.000	0.000
121	2	151	THR	0	0.020	0.007	22.199	-0.013	-0.013	0.000	0.000	0.000
122	2	152	TYR	0	0.020	0.027	20.849	-0.027	-0.027	0.000	0.000	0.000
123	2	153	GLN	0	-0.107	-0.049	20.123	-0.021	-0.021	0.000	0.000	0.000
124	2	154	GLN	0	0.000	-0.010	20.391	0.002	0.002	0.000	0.000	0.000
125	2	155	LEU	0	0.062	0.043	16.518	-0.013	-0.013	0.000	0.000	0.000
126	2	156	SER	0	-0.006	-0.017	14.854	-0.045	-0.045	0.000	0.000	0.000
127	2	157	VAL	0	-0.061	-0.016	15.146	-0.035	-0.035	0.000	0.000	0.000
128	2	158	PHE	0	-0.012	0.010	16.253	0.023	0.023	0.000	0.000	0.000
129	2	159	PRO	0	-0.030	-0.012	12.038	-0.073	-0.073	0.000	0.000	0.000
130	2	160	HIS	0	-0.012	-0.012	10.844	0.010	0.010	0.000	0.000	0.000
131	2	161	GLN	0	0.014	-0.008	3.733	-0.068	0.109	0.001	-0.105	-0.072
132	2	162	LEU	0	0.012	0.017	8.492	0.211	0.211	0.000	0.000	0.000
133	2	163	LEU	0	-0.039	-0.018	8.614	-0.197	-0.197	0.000	0.000	0.000
134	2	164	ASN	0	0.010	0.001	10.203	0.170	0.170	0.000	0.000	0.000
135	2	165	LEU	0	0.046	0.009	11.589	0.004	0.004	0.000	0.000	0.000
136	2	166	ARG	1	0.935	0.983	14.040	0.106	0.106	0.000	0.000	0.000
137	2	167	THR	0	-0.077	-0.034	9.198	0.065	0.065	0.000	0.000	0.000
138	2	168	ASN	0	-0.013	-0.004	6.702	0.250	0.250	0.000	0.000	0.000
139	2	169	SER	0	0.054	0.017	8.103	-0.010	-0.010	0.000	0.000	0.000
140	2	170	SER	0	-0.027	-0.026	5.281	0.285	0.285	0.000	0.000	0.000
141	2	171	VAL	0	0.009	0.020	4.972	-0.384	-0.384	0.000	0.000	0.000
142	2	172	HIS	0	-0.054	-0.027	3.466	0.391	0.656	0.003	-0.095	-0.173
143	2	173	LEU	0	-0.004	-0.001	5.262	-0.932	-1.005	-0.001	-0.010	0.083
144	2	174	VAL	0	0.014	0.014	8.149	0.366	0.366	0.000	0.000	0.000
145	2	175	MET	0	-0.033	-0.016	10.631	-0.014	-0.014	0.000	0.000	0.000
146	2	176	PRO	0	0.004	0.020	14.079	0.074	0.074	0.000	0.000	0.000
147	2	177	TYR	0	0.023	0.000	17.100	-0.009	-0.009	0.000	0.000	0.000
148	2	178	ILE	0	-0.030	-0.021	19.720	-0.002	-0.002	0.000	0.000	0.000
149	2	179	GLY	0	0.069	0.027	22.165	0.003	0.003	0.000	0.000	0.000
150	2	180	PRO	0	-0.012	0.004	25.660	0.004	0.004	0.000	0.000	0.000
151	2	181	GLY	0	0.056	0.035	29.037	0.012	0.012	0.000	0.000	0.000
152	2	182	PRO	0	-0.053	-0.038	27.960	-0.014	-0.014	0.000	0.000	0.000
153	2	183	THR	0	0.008	0.001	27.485	-0.005	-0.005	0.000	0.000	0.000
154	2	184	THR	0	0.025	0.027	26.717	-0.001	-0.001	0.000	0.000	0.000
155	2	185	ASN	0	0.086	0.052	29.240	0.003	0.003	0.000	0.000	0.000
156	2	186	LEU	0	0.034	-0.006	24.042	-0.004	-0.004	0.000	0.000	0.000
157	2	187	THR	0	-0.049	-0.011	27.910	-0.005	-0.005	0.000	0.000	0.000
158	2	188	LEU	0	-0.044	-0.036	30.794	0.001	0.001	0.000	0.000	0.000
159	2	189	HIS	0	-0.034	-0.031	26.244	0.007	0.007	0.000	0.000	0.000
160	2	190	ASN	0	-0.004	-0.013	23.144	-0.007	-0.007	0.000	0.000	0.000
161	2	191	PRO	0	0.031	0.034	21.586	-0.012	-0.012	0.000	0.000	0.000
162	2	192	TRP	0	0.006	-0.015	16.488	-0.042	-0.042	0.000	0.000	0.000
163	2	193	THR	0	-0.026	0.002	18.721	0.023	0.023	0.000	0.000	0.000
164	2	194	ILE	0	0.009	0.006	13.079	-0.049	-0.049	0.000	0.000	0.000
165	2	195	VAL	0	0.040	0.033	15.756	0.061	0.061	0.000	0.000	0.000
166	2	196	ILE	0	-0.010	-0.003	13.752	-0.090	-0.090	0.000	0.000	0.000
167	2	197	LEU	0	0.024	0.002	15.735	0.070	0.070	0.000	0.000	0.000
168	2	198	ILE	0	0.001	0.007	16.682	-0.044	-0.044	0.000	0.000	0.000
169	2	199	LEU	0	-0.028	-0.009	15.686	0.022	0.022	0.000	0.000	0.000
170	2	200	SER	0	-0.042	-0.019	18.657	0.040	0.040	0.000	0.000	0.000
171	2	201	GLU	-1	-0.711	-0.857	19.605	-0.193	-0.193	0.000	0.000	0.000
172	2	202	LEU	0	-0.042	-0.001	19.425	0.003	0.003	0.000	0.000	0.000
173	2	203	THR	0	0.001	0.008	21.893	0.016	0.016	0.000	0.000	0.000
174	2	204	GLY	0	0.062	0.025	22.672	-0.003	-0.003	0.000	0.000	0.000
175	2	205	PRO	0	-0.023	-0.026	23.126	-0.001	-0.001	0.000	0.000	0.000
176	2	206	GLY	0	0.039	0.016	25.198	-0.009	-0.009	0.000	0.000	0.000
177	2	207	GLN	0	-0.049	-0.007	23.438	-0.002	-0.002	0.000	0.000	0.000
178	2	208	THR	0	0.008	-0.011	23.067	-0.001	-0.001	0.000	0.000	0.000
179	2	209	VAL	0	0.000	0.009	16.559	0.013	0.013	0.000	0.000	0.000
180	2	210	PRO	0	-0.049	-0.019	18.340	-0.026	-0.026	0.000	0.000	0.000
181	2	211	VAL	0	0.055	0.021	14.393	-0.010	-0.010	0.000	0.000	0.000
182	2	212	THR	0	-0.009	-0.020	12.940	0.032	0.032	0.000	0.000	0.000
183	2	213	MET	0	0.027	0.016	12.843	-0.088	-0.088	0.000	0.000	0.000
184	2	214	SER	0	-0.045	0.005	11.789	0.031	0.031	0.000	0.000	0.000
185	2	215	VAL	0	0.044	0.011	12.825	-0.091	-0.091	0.000	0.000	0.000
186	2	216	ALA	0	0.036	0.008	14.508	0.071	0.071	0.000	0.000	0.000
187	2	217	PRO	0	-0.035	-0.007	15.809	-0.051	-0.051	0.000	0.000	0.000
188	2	218	ILE	0	-0.006	-0.007	13.891	0.032	0.032	0.000	0.000	0.000
189	2	219	ASP	-1	-0.902	-0.959	18.061	-0.166	-0.166	0.000	0.000	0.000
190	2	220	ALA	0	0.009	-0.007	20.893	-0.007	-0.007	0.000	0.000	0.000
191	2	221	MET	0	-0.077	-0.041	23.355	0.019	0.019	0.000	0.000	0.000
192	2	222	VAL	0	0.008	0.009	26.941	-0.010	-0.010	0.000	0.000	0.000
193	2	223	ASN	0	0.022	0.011	29.794	0.001	0.001	0.000	0.000	0.000
194	2	224	GLY	0	0.050	0.008	33.307	-0.003	-0.003	0.000	0.000	0.000
195	2	225	PRO	0	-0.028	0.005	36.425	-0.004	-0.004	0.000	0.000	0.000
196	2	226	LEU	0	-0.001	-0.001	35.647	0.001	0.001	0.000	0.000	0.000
197	2	227	PRO	0	-0.024	-0.019	39.180	0.003	0.003	0.000	0.000	0.000
198	2	228	ASN	0	0.032	0.018	40.963	-0.003	-0.003	0.000	0.000	0.000
199	2	229	PRO	0	-0.038	-0.024	39.955	0.000	0.000	0.000	0.000	0.000
200	2	230	GLU	-1	-0.991	-0.978	42.636	-0.029	-0.029	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:31:GLY)