FMO DATABASE

FMODB ID: 1N2ZZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2182711.243786
FMO2-HF: Nuclear repulsion	2105536.45175
FMO2-HF: Total energy	-77174.792036
FMO2-MP2: Total energy	-77400.22316

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.
-0.548	1.328	-0.008	-0.957	-0.913	0.003

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 : 0.057 / q_NPA : 0.028

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	2	33	THR	0	-0.011	0.006	3.871	0.316	1.685	-0.007	-0.709	-0.654	0.003
4	2	34	TYR	0	0.012	-0.003	6.630	0.369	0.369	0.000	0.000	0.000	0.000
5	2	35	CYS	0	-0.041	-0.018	9.664	0.125	0.125	0.000	0.000	0.000	0.000
6	2	36	TYR	0	0.061	0.019	12.715	0.101	0.101	0.000	0.000	0.000	0.000
7	2	37	SER	0	-0.038	-0.026	14.634	0.085	0.085	0.000	0.000	0.000	0.000
8	2	38	LYS	1	0.917	0.965	9.951	0.430	0.430	0.000	0.000	0.000	0.000
9	2	39	PRO	0	0.030	0.022	13.504	0.059	0.059	0.000	0.000	0.000	0.000
10	2	40	ASP	-1	-0.784	-0.873	16.551	-0.253	-0.253	0.000	0.000	0.000	0.000
11	2	41	GLY	0	0.043	0.019	19.719	-0.007	-0.007	0.000	0.000	0.000	0.000
12	2	42	ARG	1	0.842	0.903	22.535	0.266	0.266	0.000	0.000	0.000	0.000
13	2	43	PRO	0	0.048	0.021	25.551	-0.019	-0.019	0.000	0.000	0.000	0.000
14	2	44	PRO	0	0.039	0.012	28.170	-0.001	-0.001	0.000	0.000	0.000	0.000
15	2	45	SER	0	-0.018	-0.010	29.493	0.009	0.009	0.000	0.000	0.000	0.000
16	2	46	THR	0	-0.015	-0.012	31.991	0.006	0.006	0.000	0.000	0.000	0.000
17	2	47	VAL	0	-0.022	0.001	32.556	0.000	0.000	0.000	0.000	0.000	0.000
18	2	48	SER	0	0.000	-0.003	35.316	0.002	0.002	0.000	0.000	0.000	0.000
19	2	49	ASP	-1	-0.859	-0.904	36.142	-0.130	-0.130	0.000	0.000	0.000	0.000
20	2	50	PRO	0	0.001	-0.020	35.497	-0.006	-0.006	0.000	0.000	0.000	0.000
21	2	51	VAL	0	-0.006	0.004	29.311	-0.005	-0.005	0.000	0.000	0.000	0.000
22	2	52	THR	0	0.003	0.009	30.090	0.006	0.006	0.000	0.000	0.000	0.000
23	2	53	ARG	1	0.811	0.889	20.302	0.246	0.246	0.000	0.000	0.000	0.000
24	2	54	LEU	0	0.017	0.012	24.306	0.012	0.012	0.000	0.000	0.000	0.000
25	2	55	GLY	0	0.044	0.026	23.392	-0.014	-0.014	0.000	0.000	0.000	0.000
26	2	56	PRO	0	0.043	0.004	18.894	-0.003	-0.003	0.000	0.000	0.000	0.000
27	2	57	THR	0	-0.024	-0.013	20.933	-0.013	-0.013	0.000	0.000	0.000	0.000
28	2	58	LEU	0	0.016	0.021	23.796	0.008	0.008	0.000	0.000	0.000	0.000
29	2	59	SER	0	-0.006	-0.010	20.636	0.005	0.005	0.000	0.000	0.000	0.000
30	2	60	ARG	1	0.871	0.945	20.230	0.200	0.200	0.000	0.000	0.000	0.000
31	2	61	HIS	0	0.072	0.036	16.167	0.007	0.007	0.000	0.000	0.000	0.000
32	2	62	TYR	0	0.003	-0.005	17.573	0.074	0.074	0.000	0.000	0.000	0.000
33	2	63	THR	0	0.013	-0.008	15.895	-0.082	-0.082	0.000	0.000	0.000	0.000
34	2	64	PHE	0	-0.018	-0.004	17.469	0.065	0.065	0.000	0.000	0.000	0.000
35	2	65	LYS	1	0.871	0.934	17.729	0.162	0.162	0.000	0.000	0.000	0.000
36	2	66	VAL	0	-0.048	-0.027	16.609	0.016	0.016	0.000	0.000	0.000	0.000
37	2	67	GLY	0	0.027	0.010	19.646	0.023	0.023	0.000	0.000	0.000	0.000
38	2	68	GLU	-1	-0.798	-0.877	20.793	-0.189	-0.189	0.000	0.000	0.000	0.000
39	2	69	TRP	0	0.048	0.026	15.964	-0.009	-0.009	0.000	0.000	0.000	0.000
40	2	70	PRO	0	0.008	-0.002	21.746	0.019	0.019	0.000	0.000	0.000	0.000
41	2	71	HIS	0	0.003	-0.017	24.477	-0.010	-0.010	0.000	0.000	0.000	0.000
42	2	72	SER	0	-0.029	-0.008	25.907	0.003	0.003	0.000	0.000	0.000	0.000
43	2	73	GLN	0	-0.033	0.004	24.052	0.012	0.012	0.000	0.000	0.000	0.000
44	2	74	SER	0	0.046	0.019	24.298	-0.003	-0.003	0.000	0.000	0.000	0.000
45	2	75	HIS	1	0.805	0.870	22.236	0.127	0.127	0.000	0.000	0.000	0.000
46	2	76	GLY	0	0.011	-0.013	22.036	0.017	0.017	0.000	0.000	0.000	0.000
47	2	77	HIS	1	0.779	0.865	23.023	0.210	0.210	0.000	0.000	0.000	0.000
48	2	78	ALA	0	0.002	-0.008	20.154	-0.027	-0.027	0.000	0.000	0.000	0.000
49	2	79	TRP	0	-0.043	-0.023	18.838	0.023	0.023	0.000	0.000	0.000	0.000
50	2	80	ILE	0	0.007	0.008	19.191	-0.057	-0.057	0.000	0.000	0.000	0.000
51	2	81	CYS	0	-0.014	-0.019	18.233	0.039	0.039	0.000	0.000	0.000	0.000
52	2	82	PRO	0	0.008	0.011	19.468	-0.055	-0.055	0.000	0.000	0.000	0.000
53	2	83	LEU	0	-0.034	0.006	16.102	0.007	0.007	0.000	0.000	0.000	0.000
54	2	84	PRO	0	0.034	0.000	20.820	0.013	0.013	0.000	0.000	0.000	0.000
55	2	85	SER	0	0.013	-0.021	22.792	0.007	0.007	0.000	0.000	0.000	0.000
56	2	86	ASP	-1	-0.820	-0.881	26.116	-0.237	-0.237	0.000	0.000	0.000	0.000
57	2	87	LYS	1	0.874	0.943	22.270	0.316	0.316	0.000	0.000	0.000	0.000
58	2	88	LEU	0	0.069	0.042	24.816	0.002	0.002	0.000	0.000	0.000	0.000
59	2	89	LYS	1	0.857	0.919	25.930	0.222	0.222	0.000	0.000	0.000	0.000
60	2	90	LYS	1	0.920	0.956	25.096	0.215	0.215	0.000	0.000	0.000	0.000
61	2	91	MET	0	-0.045	0.000	20.134	-0.003	-0.003	0.000	0.000	0.000	0.000
62	2	92	GLY	0	0.011	-0.004	24.232	0.003	0.003	0.000	0.000	0.000	0.000
63	2	93	SER	0	-0.019	-0.010	25.268	0.016	0.016	0.000	0.000	0.000	0.000
64	2	94	PHE	0	0.018	0.005	23.634	0.004	0.004	0.000	0.000	0.000	0.000
65	2	95	HIS	0	-0.017	-0.020	25.747	0.008	0.008	0.000	0.000	0.000	0.000
66	2	96	GLU	-1	-0.807	-0.886	28.127	-0.149	-0.149	0.000	0.000	0.000	0.000
67	2	97	VAL	0	0.013	0.010	28.680	0.008	0.008	0.000	0.000	0.000	0.000
68	2	98	VAL	0	0.002	-0.001	26.540	0.006	0.006	0.000	0.000	0.000	0.000
69	2	99	LYS	1	0.779	0.878	29.884	0.162	0.162	0.000	0.000	0.000	0.000
70	2	100	ALA	0	0.002	0.016	32.835	0.008	0.008	0.000	0.000	0.000	0.000
71	2	101	HIS	0	-0.052	-0.043	32.239	0.015	0.015	0.000	0.000	0.000	0.000
72	2	102	HIS	0	0.034	0.034	33.683	-0.010	-0.010	0.000	0.000	0.000	0.000
73	2	103	LEU	0	-0.054	-0.032	31.408	-0.007	-0.007	0.000	0.000	0.000	0.000
74	2	104	VAL	0	0.022	0.005	25.268	0.003	0.003	0.000	0.000	0.000	0.000
75	2	105	LYS	1	0.839	0.954	22.605	0.282	0.282	0.000	0.000	0.000	0.000
76	2	106	ASN	0	-0.053	-0.052	19.957	0.044	0.044	0.000	0.000	0.000	0.000
77	2	107	GLY	0	0.052	0.039	17.401	-0.002	-0.002	0.000	0.000	0.000	0.000
78	2	108	TRP	0	-0.017	-0.018	15.410	0.067	0.067	0.000	0.000	0.000	0.000
79	2	109	ASP	-1	-0.848	-0.910	10.025	-1.510	-1.510	0.000	0.000	0.000	0.000
80	2	110	VAL	0	0.005	-0.007	10.743	0.222	0.222	0.000	0.000	0.000	0.000
81	2	111	VAL	0	0.025	0.020	7.064	-0.456	-0.456	0.000	0.000	0.000	0.000
82	2	112	VAL	0	-0.009	0.003	9.031	0.358	0.358	0.000	0.000	0.000	0.000
83	2	113	GLN	0	-0.049	-0.045	9.182	-0.134	-0.134	0.000	0.000	0.000	0.000
84	2	114	VAL	0	0.011	0.009	11.360	0.053	0.053	0.000	0.000	0.000	0.000
85	2	115	ASN	0	-0.049	-0.019	13.677	0.059	0.059	0.000	0.000	0.000	0.000
86	2	116	ALA	0	0.032	0.008	16.048	0.004	0.004	0.000	0.000	0.000	0.000
87	2	117	SER	0	0.005	-0.014	17.285	0.036	0.036	0.000	0.000	0.000	0.000
88	2	118	PHE	0	0.011	-0.007	17.968	-0.008	-0.008	0.000	0.000	0.000	0.000
89	2	119	ALA	0	-0.005	-0.002	18.916	0.013	0.013	0.000	0.000	0.000	0.000
90	2	120	HIS	0	0.000	0.018	19.155	-0.006	-0.006	0.000	0.000	0.000	0.000
91	2	121	SER	0	-0.042	-0.024	18.788	0.030	0.030	0.000	0.000	0.000	0.000
92	2	122	GLY	0	0.072	0.041	18.162	-0.012	-0.012	0.000	0.000	0.000	0.000
93	2	123	ALA	0	-0.075	-0.047	14.759	0.014	0.014	0.000	0.000	0.000	0.000
94	2	124	LEU	0	0.021	0.028	13.318	0.009	0.009	0.000	0.000	0.000	0.000
95	2	125	CYS	0	-0.032	-0.002	12.554	-0.080	-0.080	0.000	0.000	0.000	0.000
96	2	126	VAL	0	0.003	0.002	9.925	0.065	0.065	0.000	0.000	0.000	0.000
97	2	127	ALA	0	0.032	0.006	11.010	-0.238	-0.238	0.000	0.000	0.000	0.000
98	2	128	ALA	0	-0.010	0.004	13.195	0.065	0.065	0.000	0.000	0.000	0.000
99	2	129	VAL	0	0.002	-0.013	14.690	0.012	0.012	0.000	0.000	0.000	0.000
100	2	130	PRO	0	-0.012	-0.019	18.082	0.013	0.013	0.000	0.000	0.000	0.000
101	2	131	GLU	-1	-0.825	-0.913	20.765	-0.292	-0.292	0.000	0.000	0.000	0.000
102	2	132	TYR	0	-0.077	-0.057	21.705	0.026	0.026	0.000	0.000	0.000	0.000
103	2	133	GLU	-1	-0.961	-0.975	23.797	-0.208	-0.208	0.000	0.000	0.000	0.000
104	2	134	HIS	0	0.004	-0.024	25.773	0.008	0.008	0.000	0.000	0.000	0.000
105	2	135	THR	0	0.032	0.020	26.399	0.023	0.023	0.000	0.000	0.000	0.000
106	2	136	HIS	0	0.008	0.002	28.949	0.004	0.004	0.000	0.000	0.000	0.000
107	2	137	GLU	-1	-0.894	-0.939	32.588	-0.148	-0.148	0.000	0.000	0.000	0.000
108	2	138	LYS	1	0.848	0.943	29.756	0.200	0.200	0.000	0.000	0.000	0.000
109	2	139	ALA	0	-0.008	-0.018	29.306	-0.020	-0.020	0.000	0.000	0.000	0.000
110	2	140	LEU	0	0.004	-0.004	26.602	0.003	0.003	0.000	0.000	0.000	0.000
111	2	141	LYS	1	0.936	0.961	26.793	0.179	0.179	0.000	0.000	0.000	0.000
112	2	142	TRP	0	-0.027	-0.028	18.677	-0.010	-0.010	0.000	0.000	0.000	0.000
113	2	143	SER	0	-0.059	-0.024	23.982	0.029	0.029	0.000	0.000	0.000	0.000
114	2	144	GLU	-1	-0.813	-0.878	23.814	-0.258	-0.258	0.000	0.000	0.000	0.000
115	2	145	LEU	0	-0.057	-0.027	24.698	0.024	0.024	0.000	0.000	0.000	0.000
116	2	146	GLU	-1	-0.773	-0.871	25.078	-0.207	-0.207	0.000	0.000	0.000	0.000
117	2	147	GLU	-1	-0.797	-0.884	21.847	-0.307	-0.307	0.000	0.000	0.000	0.000
118	2	148	PRO	0	-0.024	0.000	25.267	0.016	0.016	0.000	0.000	0.000	0.000
119	2	149	ALA	0	-0.015	-0.023	26.203	0.009	0.009	0.000	0.000	0.000	0.000
120	2	150	TYR	0	0.036	0.018	24.845	-0.016	-0.016	0.000	0.000	0.000	0.000
121	2	151	THR	0	0.043	0.015	21.983	-0.008	-0.008	0.000	0.000	0.000	0.000
122	2	152	TYR	0	0.010	0.014	20.764	-0.028	-0.028	0.000	0.000	0.000	0.000
123	2	153	GLN	0	-0.058	-0.034	20.035	-0.014	-0.014	0.000	0.000	0.000	0.000
124	2	154	GLN	0	-0.010	-0.003	20.405	0.016	0.016	0.000	0.000	0.000	0.000
125	2	155	LEU	0	0.034	0.024	16.277	-0.020	-0.020	0.000	0.000	0.000	0.000
126	2	156	SER	0	-0.007	-0.028	13.970	-0.037	-0.037	0.000	0.000	0.000	0.000
127	2	157	VAL	0	-0.046	-0.007	15.364	-0.017	-0.017	0.000	0.000	0.000	0.000
128	2	158	PHE	0	-0.010	0.005	16.242	0.009	0.009	0.000	0.000	0.000	0.000
129	2	159	PRO	0	-0.016	-0.009	12.003	-0.069	-0.069	0.000	0.000	0.000	0.000
130	2	160	HIS	0	-0.002	0.008	10.702	0.027	0.027	0.000	0.000	0.000	0.000
131	2	161	GLN	0	-0.006	-0.014	3.434	0.071	0.372	0.000	-0.179	-0.123	0.000
132	2	162	LEU	0	0.034	0.017	8.179	0.244	0.244	0.000	0.000	0.000	0.000
133	2	163	LEU	0	-0.010	0.007	8.139	-0.164	-0.164	0.000	0.000	0.000	0.000
134	2	164	ASN	0	0.011	0.004	10.319	0.096	0.096	0.000	0.000	0.000	0.000
135	2	165	LEU	0	0.058	0.029	12.112	0.078	0.078	0.000	0.000	0.000	0.000
136	2	166	ARG	1	0.913	0.972	14.512	-0.174	-0.174	0.000	0.000	0.000	0.000
137	2	167	THR	0	-0.066	-0.042	9.345	0.057	0.057	0.000	0.000	0.000	0.000
138	2	168	ASN	0	-0.024	-0.026	6.466	0.422	0.422	0.000	0.000	0.000	0.000
139	2	169	SER	0	0.069	0.038	9.146	-0.123	-0.123	0.000	0.000	0.000	0.000
140	2	170	SER	0	-0.025	-0.016	6.350	0.028	0.028	0.000	0.000	0.000	0.000
141	2	171	VAL	0	0.021	0.019	5.260	-0.024	-0.024	0.000	0.000	0.000	0.000
142	2	172	HIS	0	-0.064	-0.020	3.873	-0.614	-0.408	-0.001	-0.069	-0.136	0.000
143	2	173	LEU	0	0.016	0.008	5.797	-0.842	-0.842	0.000	0.000	0.000	0.000
144	2	174	VAL	0	-0.015	-0.004	8.472	0.364	0.364	0.000	0.000	0.000	0.000
145	2	175	MET	0	-0.019	-0.003	10.477	0.044	0.044	0.000	0.000	0.000	0.000
146	2	176	PRO	0	0.005	0.016	13.863	0.055	0.055	0.000	0.000	0.000	0.000
147	2	177	TYR	0	0.005	-0.005	17.076	-0.016	-0.016	0.000	0.000	0.000	0.000
148	2	178	ILE	0	-0.035	-0.019	19.800	0.003	0.003	0.000	0.000	0.000	0.000
149	2	179	GLY	0	0.073	0.031	22.108	0.002	0.002	0.000	0.000	0.000	0.000
150	2	180	PRO	0	-0.015	-0.002	25.583	0.006	0.006	0.000	0.000	0.000	0.000
151	2	181	GLY	0	0.013	0.004	28.497	0.020	0.020	0.000	0.000	0.000	0.000
152	2	182	PRO	0	-0.041	-0.024	27.497	-0.019	-0.019	0.000	0.000	0.000	0.000
153	2	183	THR	0	-0.043	-0.034	27.352	-0.004	-0.004	0.000	0.000	0.000	0.000
154	2	184	THR	0	0.006	0.011	27.247	0.007	0.007	0.000	0.000	0.000	0.000
155	2	185	ASN	0	0.072	0.053	29.292	-0.011	-0.011	0.000	0.000	0.000	0.000
156	2	186	LEU	0	0.049	0.012	24.660	-0.002	-0.002	0.000	0.000	0.000	0.000
157	2	187	THR	0	-0.047	-0.021	28.540	-0.009	-0.009	0.000	0.000	0.000	0.000
158	2	188	LEU	0	-0.038	-0.022	31.219	0.007	0.007	0.000	0.000	0.000	0.000
159	2	189	HIS	0	-0.018	-0.018	25.926	0.003	0.003	0.000	0.000	0.000	0.000
160	2	190	ASN	0	-0.029	-0.031	23.517	-0.013	-0.013	0.000	0.000	0.000	0.000
161	2	191	PRO	0	0.024	0.028	21.889	-0.012	-0.012	0.000	0.000	0.000	0.000
162	2	192	TRP	0	0.000	-0.004	16.303	-0.048	-0.048	0.000	0.000	0.000	0.000
163	2	193	THR	0	-0.021	-0.007	19.283	0.033	0.033	0.000	0.000	0.000	0.000
164	2	194	ILE	0	-0.002	0.002	13.840	-0.060	-0.060	0.000	0.000	0.000	0.000
165	2	195	VAL	0	0.038	0.022	16.042	0.077	0.077	0.000	0.000	0.000	0.000
166	2	196	ILE	0	-0.021	-0.015	13.982	-0.082	-0.082	0.000	0.000	0.000	0.000
167	2	197	LEU	0	0.011	0.018	16.005	0.075	0.075	0.000	0.000	0.000	0.000
168	2	198	ILE	0	-0.002	0.003	16.803	-0.028	-0.028	0.000	0.000	0.000	0.000
169	2	199	LEU	0	-0.023	-0.021	15.756	0.016	0.016	0.000	0.000	0.000	0.000
170	2	200	SER	0	-0.029	-0.017	18.716	0.043	0.043	0.000	0.000	0.000	0.000
171	2	201	GLU	-1	-0.750	-0.859	19.648	-0.157	-0.157	0.000	0.000	0.000	0.000
172	2	202	LEU	0	-0.040	0.000	19.833	0.012	0.012	0.000	0.000	0.000	0.000
173	2	203	THR	0	0.013	0.005	21.910	0.017	0.017	0.000	0.000	0.000	0.000
174	2	204	GLY	0	0.054	0.016	22.585	0.003	0.003	0.000	0.000	0.000	0.000
175	2	205	PRO	0	-0.017	-0.010	23.625	-0.006	-0.006	0.000	0.000	0.000	0.000
176	2	206	GLY	0	0.045	0.018	25.512	-0.012	-0.012	0.000	0.000	0.000	0.000
177	2	207	GLN	0	-0.064	-0.013	23.923	0.002	0.002	0.000	0.000	0.000	0.000
178	2	208	THR	0	-0.013	-0.031	23.591	0.008	0.008	0.000	0.000	0.000	0.000
179	2	209	VAL	0	-0.006	0.004	17.345	0.013	0.013	0.000	0.000	0.000	0.000
180	2	210	PRO	0	-0.038	-0.007	18.786	-0.032	-0.032	0.000	0.000	0.000	0.000
181	2	211	VAL	0	0.040	0.023	15.486	-0.023	-0.023	0.000	0.000	0.000	0.000
182	2	212	THR	0	-0.017	-0.021	14.509	0.049	0.049	0.000	0.000	0.000	0.000
183	2	213	MET	0	0.023	0.019	13.029	-0.125	-0.125	0.000	0.000	0.000	0.000
184	2	214	SER	0	0.001	0.014	12.031	0.114	0.114	0.000	0.000	0.000	0.000
185	2	215	VAL	0	-0.009	-0.020	13.128	-0.137	-0.137	0.000	0.000	0.000	0.000
186	2	216	ALA	0	0.039	0.015	14.887	0.103	0.103	0.000	0.000	0.000	0.000
187	2	217	PRO	0	-0.029	0.007	16.185	-0.069	-0.069	0.000	0.000	0.000	0.000
188	2	218	ILE	0	-0.012	-0.013	13.397	0.027	0.027	0.000	0.000	0.000	0.000
189	2	219	ASP	-1	-0.869	-0.944	17.654	-0.363	-0.363	0.000	0.000	0.000	0.000
190	2	220	ALA	0	-0.002	0.006	20.262	0.013	0.013	0.000	0.000	0.000	0.000
191	2	221	MET	0	-0.064	-0.018	22.961	0.023	0.023	0.000	0.000	0.000	0.000
192	2	222	VAL	0	0.011	0.014	26.421	-0.013	-0.013	0.000	0.000	0.000	0.000
193	2	223	ASN	0	0.021	-0.011	29.547	0.001	0.001	0.000	0.000	0.000	0.000
194	2	224	GLY	0	0.051	0.016	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
195	2	225	PRO	0	-0.011	-0.003	36.535	-0.005	-0.005	0.000	0.000	0.000	0.000
196	2	226	LEU	0	-0.036	-0.009	36.416	0.006	0.006	0.000	0.000	0.000	0.000
197	2	227	PRO	0	-0.022	-0.021	39.567	0.003	0.003	0.000	0.000	0.000	0.000
198	2	228	ASN	0	-0.011	-0.004	41.474	-0.008	-0.008	0.000	0.000	0.000	0.000
199	2	229	PRO	0	-0.039	-0.012	40.405	0.001	0.001	0.000	0.000	0.000	0.000
200	2	230	GLU	-1	-0.942	-0.961	42.719	-0.077	-0.077	0.000	0.000	0.000	0.000

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