FMO DATABASE

FMODB ID: VQ871

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2180945.829269
FMO2-HF: Nuclear repulsion	2103771.710649
FMO2-HF: Total energy	-77174.118619
FMO2-MP2: Total energy	-77399.482557

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.
-1.066	1.005	-0.01	-1.048	-1.014	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 : 0.047 / q_NPA : 0.027

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	-0.001	0.014	3.815	0.388	1.908	-0.014	-0.782	-0.724	0.003
4	2	34	TYR	0	0.007	-0.001	6.527	0.249	0.249	0.000	0.000	0.000	0.000
5	2	35	CYS	0	-0.020	-0.009	9.955	0.151	0.151	0.000	0.000	0.000	0.000
6	2	36	TYR	0	0.071	0.028	12.824	0.070	0.070	0.000	0.000	0.000	0.000
7	2	37	SER	0	-0.030	-0.021	14.906	0.085	0.085	0.000	0.000	0.000	0.000
8	2	38	LYS	1	0.914	0.965	10.706	0.643	0.643	0.000	0.000	0.000	0.000
9	2	39	PRO	0	0.012	0.011	13.932	0.068	0.068	0.000	0.000	0.000	0.000
10	2	40	ASP	-1	-0.797	-0.874	16.938	-0.309	-0.309	0.000	0.000	0.000	0.000
11	2	41	GLY	0	0.049	0.017	20.296	-0.012	-0.012	0.000	0.000	0.000	0.000
12	2	42	ARG	1	0.838	0.908	22.937	0.312	0.312	0.000	0.000	0.000	0.000
13	2	43	PRO	0	0.047	0.025	25.842	-0.020	-0.020	0.000	0.000	0.000	0.000
14	2	44	PRO	0	0.010	-0.005	28.487	0.003	0.003	0.000	0.000	0.000	0.000
15	2	45	SER	0	0.014	0.000	30.018	0.008	0.008	0.000	0.000	0.000	0.000
16	2	46	THR	0	-0.038	-0.020	32.513	0.008	0.008	0.000	0.000	0.000	0.000
17	2	47	VAL	0	-0.002	0.014	32.738	0.002	0.002	0.000	0.000	0.000	0.000
18	2	48	SER	0	-0.016	0.002	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
19	2	49	ASP	-1	-0.858	-0.927	36.781	-0.151	-0.151	0.000	0.000	0.000	0.000
20	2	50	PRO	0	-0.007	-0.016	36.158	-0.007	-0.007	0.000	0.000	0.000	0.000
21	2	51	VAL	0	0.013	0.019	29.945	-0.006	-0.006	0.000	0.000	0.000	0.000
22	2	52	THR	0	-0.019	-0.001	30.164	0.008	0.008	0.000	0.000	0.000	0.000
23	2	53	ARG	1	0.845	0.900	20.699	0.334	0.334	0.000	0.000	0.000	0.000
24	2	54	LEU	0	0.015	0.010	24.496	0.013	0.013	0.000	0.000	0.000	0.000
25	2	55	GLY	0	0.033	0.023	23.773	-0.026	-0.026	0.000	0.000	0.000	0.000
26	2	56	PRO	0	0.071	0.010	19.133	-0.001	-0.001	0.000	0.000	0.000	0.000
27	2	57	THR	0	-0.027	-0.014	21.081	-0.015	-0.015	0.000	0.000	0.000	0.000
28	2	58	LEU	0	0.006	0.018	23.404	0.016	0.016	0.000	0.000	0.000	0.000
29	2	59	SER	0	-0.014	0.008	20.952	0.012	0.012	0.000	0.000	0.000	0.000
30	2	60	ARG	1	0.873	0.931	20.296	0.261	0.261	0.000	0.000	0.000	0.000
31	2	61	HIS	0	0.088	0.040	15.972	-0.009	-0.009	0.000	0.000	0.000	0.000
32	2	62	TYR	0	-0.032	-0.018	17.540	0.075	0.075	0.000	0.000	0.000	0.000
33	2	63	THR	0	0.031	0.011	15.797	-0.089	-0.089	0.000	0.000	0.000	0.000
34	2	64	PHE	0	-0.028	-0.013	17.344	0.071	0.071	0.000	0.000	0.000	0.000
35	2	65	LYS	1	0.902	0.952	17.563	0.135	0.135	0.000	0.000	0.000	0.000
36	2	66	VAL	0	-0.066	-0.042	16.080	0.011	0.011	0.000	0.000	0.000	0.000
37	2	67	GLY	0	0.035	0.016	19.163	0.022	0.022	0.000	0.000	0.000	0.000
38	2	68	GLU	-1	-0.833	-0.891	19.974	-0.136	-0.136	0.000	0.000	0.000	0.000
39	2	69	TRP	0	0.055	0.026	15.361	-0.006	-0.006	0.000	0.000	0.000	0.000
40	2	70	PRO	0	-0.009	-0.016	20.928	0.023	0.023	0.000	0.000	0.000	0.000
41	2	71	HIS	0	0.004	-0.011	23.925	-0.006	-0.006	0.000	0.000	0.000	0.000
42	2	72	SER	0	-0.041	-0.016	25.637	0.000	0.000	0.000	0.000	0.000	0.000
43	2	73	GLN	0	-0.001	0.018	23.853	0.007	0.007	0.000	0.000	0.000	0.000
44	2	74	SER	0	0.002	0.003	24.793	0.008	0.008	0.000	0.000	0.000	0.000
45	2	75	HIS	1	0.838	0.887	22.333	0.054	0.054	0.000	0.000	0.000	0.000
46	2	76	GLY	0	0.011	-0.006	21.887	0.008	0.008	0.000	0.000	0.000	0.000
47	2	77	HIS	1	0.769	0.859	22.374	0.155	0.155	0.000	0.000	0.000	0.000
48	2	78	ALA	0	0.002	-0.008	19.922	-0.017	-0.017	0.000	0.000	0.000	0.000
49	2	79	TRP	0	-0.024	-0.005	18.542	0.021	0.021	0.000	0.000	0.000	0.000
50	2	80	ILE	0	-0.019	-0.011	18.942	-0.048	-0.048	0.000	0.000	0.000	0.000
51	2	81	CYS	0	-0.020	-0.026	17.819	0.034	0.034	0.000	0.000	0.000	0.000
52	2	82	PRO	0	0.019	0.017	19.091	-0.056	-0.056	0.000	0.000	0.000	0.000
53	2	83	LEU	0	-0.040	0.021	15.839	0.002	0.002	0.000	0.000	0.000	0.000
54	2	84	PRO	0	-0.020	-0.030	20.585	0.012	0.012	0.000	0.000	0.000	0.000
55	2	85	SER	0	0.138	0.039	22.445	0.007	0.007	0.000	0.000	0.000	0.000
56	2	86	ASP	-1	-0.774	-0.828	24.850	-0.236	-0.236	0.000	0.000	0.000	0.000
57	2	87	LYS	1	0.763	0.859	22.334	0.306	0.306	0.000	0.000	0.000	0.000
58	2	88	LEU	0	0.092	0.057	24.607	-0.009	-0.009	0.000	0.000	0.000	0.000
59	2	89	LYS	1	0.922	0.957	25.973	0.214	0.214	0.000	0.000	0.000	0.000
60	2	90	LYS	1	0.900	0.948	24.939	0.220	0.220	0.000	0.000	0.000	0.000
61	2	91	MET	0	-0.048	-0.002	19.914	-0.009	-0.009	0.000	0.000	0.000	0.000
62	2	92	GLY	0	0.013	-0.003	24.190	-0.002	-0.002	0.000	0.000	0.000	0.000
63	2	93	SER	0	-0.002	-0.010	25.204	0.015	0.015	0.000	0.000	0.000	0.000
64	2	94	PHE	0	0.048	0.016	23.254	0.005	0.005	0.000	0.000	0.000	0.000
65	2	95	HIS	0	-0.006	-0.010	25.370	0.012	0.012	0.000	0.000	0.000	0.000
66	2	96	GLU	-1	-0.837	-0.898	27.539	-0.167	-0.167	0.000	0.000	0.000	0.000
67	2	97	VAL	0	0.009	0.005	28.366	0.010	0.010	0.000	0.000	0.000	0.000
68	2	98	VAL	0	-0.006	-0.007	26.012	0.007	0.007	0.000	0.000	0.000	0.000
69	2	99	LYS	1	0.786	0.886	29.340	0.181	0.181	0.000	0.000	0.000	0.000
70	2	100	ALA	0	-0.012	0.007	32.173	0.010	0.010	0.000	0.000	0.000	0.000
71	2	101	HIS	0	-0.070	-0.049	32.012	0.016	0.016	0.000	0.000	0.000	0.000
72	2	102	HIS	0	0.056	0.046	33.115	-0.011	-0.011	0.000	0.000	0.000	0.000
73	2	103	LEU	0	-0.064	-0.031	31.330	-0.006	-0.006	0.000	0.000	0.000	0.000
74	2	104	VAL	0	0.002	-0.017	25.288	0.001	0.001	0.000	0.000	0.000	0.000
75	2	105	LYS	1	0.832	0.926	23.106	0.326	0.326	0.000	0.000	0.000	0.000
76	2	106	ASN	0	-0.058	-0.050	19.859	0.045	0.045	0.000	0.000	0.000	0.000
77	2	107	GLY	0	0.038	0.036	17.521	0.004	0.004	0.000	0.000	0.000	0.000
78	2	108	TRP	0	-0.005	-0.015	15.304	0.073	0.073	0.000	0.000	0.000	0.000
79	2	109	ASP	-1	-0.844	-0.908	9.698	-1.820	-1.820	0.000	0.000	0.000	0.000
80	2	110	VAL	0	-0.009	-0.015	10.593	0.186	0.186	0.000	0.000	0.000	0.000
81	2	111	VAL	0	0.034	0.014	6.809	-0.497	-0.497	0.000	0.000	0.000	0.000
82	2	112	VAL	0	-0.027	-0.006	8.626	0.384	0.384	0.000	0.000	0.000	0.000
83	2	113	GLN	0	-0.045	-0.042	8.797	-0.110	-0.110	0.000	0.000	0.000	0.000
84	2	114	VAL	0	0.019	0.017	10.894	0.026	0.026	0.000	0.000	0.000	0.000
85	2	115	ASN	0	-0.045	-0.017	13.204	0.074	0.074	0.000	0.000	0.000	0.000
86	2	116	ALA	0	0.024	0.006	15.404	-0.013	-0.013	0.000	0.000	0.000	0.000
87	2	117	SER	0	-0.005	-0.010	16.535	0.045	0.045	0.000	0.000	0.000	0.000
88	2	118	PHE	0	0.021	-0.004	17.763	0.004	0.004	0.000	0.000	0.000	0.000
89	2	119	ALA	0	-0.008	-0.005	18.711	0.011	0.011	0.000	0.000	0.000	0.000
90	2	120	HIS	0	0.001	0.018	18.668	-0.006	-0.006	0.000	0.000	0.000	0.000
91	2	121	SER	0	-0.019	-0.001	18.556	0.042	0.042	0.000	0.000	0.000	0.000
92	2	122	GLY	0	0.081	0.029	17.976	-0.028	-0.028	0.000	0.000	0.000	0.000
93	2	123	ALA	0	-0.059	-0.034	14.448	0.045	0.045	0.000	0.000	0.000	0.000
94	2	124	LEU	0	0.006	0.022	13.016	-0.018	-0.018	0.000	0.000	0.000	0.000
95	2	125	CYS	0	-0.017	0.001	12.405	-0.029	-0.029	0.000	0.000	0.000	0.000
96	2	126	VAL	0	0.000	0.000	9.732	0.036	0.036	0.000	0.000	0.000	0.000
97	2	127	ALA	0	0.017	-0.002	10.974	-0.184	-0.184	0.000	0.000	0.000	0.000
98	2	128	ALA	0	-0.010	-0.001	12.974	0.020	0.020	0.000	0.000	0.000	0.000
99	2	129	VAL	0	-0.006	-0.021	14.600	0.017	0.017	0.000	0.000	0.000	0.000
100	2	130	PRO	0	-0.031	-0.010	18.223	0.002	0.002	0.000	0.000	0.000	0.000
101	2	131	GLU	-1	-0.818	-0.915	20.755	-0.291	-0.291	0.000	0.000	0.000	0.000
102	2	132	TYR	0	-0.080	-0.067	21.348	0.024	0.024	0.000	0.000	0.000	0.000
103	2	133	GLU	-1	-0.950	-0.975	23.407	-0.194	-0.194	0.000	0.000	0.000	0.000
104	2	134	HIS	0	0.057	0.015	25.880	0.006	0.006	0.000	0.000	0.000	0.000
105	2	135	THR	0	-0.028	-0.013	25.864	0.017	0.017	0.000	0.000	0.000	0.000
106	2	136	HIS	0	0.029	0.019	28.519	0.000	0.000	0.000	0.000	0.000	0.000
107	2	137	GLU	-1	-0.909	-0.951	31.820	-0.143	-0.143	0.000	0.000	0.000	0.000
108	2	138	LYS	1	0.886	0.986	29.623	0.175	0.175	0.000	0.000	0.000	0.000
109	2	139	ALA	0	-0.056	-0.061	28.902	-0.019	-0.019	0.000	0.000	0.000	0.000
110	2	140	LEU	0	-0.014	-0.013	26.184	0.003	0.003	0.000	0.000	0.000	0.000
111	2	141	LYS	1	0.955	0.965	26.845	0.177	0.177	0.000	0.000	0.000	0.000
112	2	142	TRP	0	-0.036	-0.038	18.830	-0.010	-0.010	0.000	0.000	0.000	0.000
113	2	143	SER	0	-0.061	-0.027	23.722	0.029	0.029	0.000	0.000	0.000	0.000
114	2	144	GLU	-1	-0.826	-0.894	23.173	-0.213	-0.213	0.000	0.000	0.000	0.000
115	2	145	LEU	0	-0.057	-0.022	24.361	0.020	0.020	0.000	0.000	0.000	0.000
116	2	146	GLU	-1	-0.789	-0.877	24.804	-0.154	-0.154	0.000	0.000	0.000	0.000
117	2	147	GLU	-1	-0.829	-0.907	21.720	-0.263	-0.263	0.000	0.000	0.000	0.000
118	2	148	PRO	0	-0.009	-0.011	25.128	0.018	0.018	0.000	0.000	0.000	0.000
119	2	149	ALA	0	-0.001	-0.011	25.767	0.005	0.005	0.000	0.000	0.000	0.000
120	2	150	TYR	0	0.058	0.034	24.837	-0.007	-0.007	0.000	0.000	0.000	0.000
121	2	151	THR	0	0.015	0.009	22.111	-0.005	-0.005	0.000	0.000	0.000	0.000
122	2	152	TYR	0	0.025	0.016	20.688	-0.019	-0.019	0.000	0.000	0.000	0.000
123	2	153	GLN	0	-0.092	-0.045	19.913	-0.009	-0.009	0.000	0.000	0.000	0.000
124	2	154	GLN	0	0.000	-0.011	20.396	0.014	0.014	0.000	0.000	0.000	0.000
125	2	155	LEU	0	0.057	0.043	16.553	-0.020	-0.020	0.000	0.000	0.000	0.000
126	2	156	SER	0	-0.013	-0.022	14.903	-0.067	-0.067	0.000	0.000	0.000	0.000
127	2	157	VAL	0	-0.047	-0.009	15.153	-0.017	-0.017	0.000	0.000	0.000	0.000
128	2	158	PHE	0	-0.015	0.007	16.261	0.000	0.000	0.000	0.000	0.000	0.000
129	2	159	PRO	0	-0.022	-0.011	11.980	-0.043	-0.043	0.000	0.000	0.000	0.000
130	2	160	HIS	0	-0.012	-0.008	10.775	0.041	0.041	0.000	0.000	0.000	0.000
131	2	161	GLN	0	0.000	-0.015	3.423	0.279	0.596	0.003	-0.179	-0.142	0.000
132	2	162	LEU	0	0.022	0.016	8.302	0.107	0.107	0.000	0.000	0.000	0.000
133	2	163	LEU	0	-0.026	-0.008	8.308	0.020	0.020	0.000	0.000	0.000	0.000
134	2	164	ASN	0	0.008	0.004	9.953	0.005	0.005	0.000	0.000	0.000	0.000
135	2	165	LEU	0	0.058	0.014	11.594	0.096	0.096	0.000	0.000	0.000	0.000
136	2	166	ARG	1	0.922	0.977	13.994	-0.372	-0.372	0.000	0.000	0.000	0.000
137	2	167	THR	0	-0.089	-0.046	9.437	0.013	0.013	0.000	0.000	0.000	0.000
138	2	168	ASN	0	-0.019	-0.011	6.107	0.391	0.391	0.000	0.000	0.000	0.000
139	2	169	SER	0	0.062	0.023	8.097	-0.163	-0.163	0.000	0.000	0.000	0.000
140	2	170	SER	0	-0.026	-0.016	5.500	-0.099	-0.099	0.000	0.000	0.000	0.000
141	2	171	VAL	0	0.028	0.024	4.904	0.111	0.111	0.000	0.000	0.000	0.000
142	2	172	HIS	0	-0.051	-0.018	3.765	-1.102	-0.868	0.001	-0.087	-0.148	0.000
143	2	173	LEU	0	0.002	0.002	5.554	-0.771	-0.771	0.000	0.000	0.000	0.000
144	2	174	VAL	0	0.005	0.008	8.398	0.324	0.324	0.000	0.000	0.000	0.000
145	2	175	MET	0	-0.043	-0.015	10.716	0.106	0.106	0.000	0.000	0.000	0.000
146	2	176	PRO	0	0.008	0.020	14.107	0.051	0.051	0.000	0.000	0.000	0.000
147	2	177	TYR	0	0.015	0.008	17.100	-0.002	-0.002	0.000	0.000	0.000	0.000
148	2	178	ILE	0	-0.038	-0.021	19.715	0.007	0.007	0.000	0.000	0.000	0.000
149	2	179	GLY	0	0.081	0.031	22.165	0.000	0.000	0.000	0.000	0.000	0.000
150	2	180	PRO	0	-0.010	0.004	25.674	0.006	0.006	0.000	0.000	0.000	0.000
151	2	181	GLY	0	0.049	0.032	29.051	0.017	0.017	0.000	0.000	0.000	0.000
152	2	182	PRO	0	-0.048	-0.045	27.948	-0.022	-0.022	0.000	0.000	0.000	0.000
153	2	183	THR	0	-0.023	-0.011	27.514	-0.008	-0.008	0.000	0.000	0.000	0.000
154	2	184	THR	0	0.012	0.011	27.041	0.005	0.005	0.000	0.000	0.000	0.000
155	2	185	ASN	0	0.084	0.059	29.523	-0.007	-0.007	0.000	0.000	0.000	0.000
156	2	186	LEU	0	0.027	-0.004	24.346	0.000	0.000	0.000	0.000	0.000	0.000
157	2	187	THR	0	-0.048	-0.022	28.215	-0.006	-0.006	0.000	0.000	0.000	0.000
158	2	188	LEU	0	-0.041	-0.032	31.086	0.006	0.006	0.000	0.000	0.000	0.000
159	2	189	HIS	0	-0.045	-0.032	25.843	0.001	0.001	0.000	0.000	0.000	0.000
160	2	190	ASN	0	-0.032	-0.031	23.315	-0.019	-0.019	0.000	0.000	0.000	0.000
161	2	191	PRO	0	0.028	0.030	21.878	-0.009	-0.009	0.000	0.000	0.000	0.000
162	2	192	TRP	0	0.001	-0.007	16.382	-0.038	-0.038	0.000	0.000	0.000	0.000
163	2	193	THR	0	-0.014	0.006	18.852	0.030	0.030	0.000	0.000	0.000	0.000
164	2	194	ILE	0	-0.021	-0.015	13.543	-0.050	-0.050	0.000	0.000	0.000	0.000
165	2	195	VAL	0	0.049	0.035	15.823	0.067	0.067	0.000	0.000	0.000	0.000
166	2	196	ILE	0	-0.018	-0.006	13.581	-0.072	-0.072	0.000	0.000	0.000	0.000
167	2	197	LEU	0	0.006	0.011	15.672	0.067	0.067	0.000	0.000	0.000	0.000
168	2	198	ILE	0	0.008	0.008	16.524	-0.007	-0.007	0.000	0.000	0.000	0.000
169	2	199	LEU	0	-0.019	-0.008	15.671	0.013	0.013	0.000	0.000	0.000	0.000
170	2	200	SER	0	-0.010	-0.008	18.387	0.035	0.035	0.000	0.000	0.000	0.000
171	2	201	GLU	-1	-0.747	-0.866	19.355	-0.062	-0.062	0.000	0.000	0.000	0.000
172	2	202	LEU	0	-0.047	-0.002	19.389	0.022	0.022	0.000	0.000	0.000	0.000
173	2	203	THR	0	0.018	0.012	21.679	0.007	0.007	0.000	0.000	0.000	0.000
174	2	204	GLY	0	0.048	0.020	22.543	0.013	0.013	0.000	0.000	0.000	0.000
175	2	205	PRO	0	-0.035	-0.030	23.113	-0.014	-0.014	0.000	0.000	0.000	0.000
176	2	206	GLY	0	0.042	0.015	25.031	-0.009	-0.009	0.000	0.000	0.000	0.000
177	2	207	GLN	0	-0.047	-0.009	23.329	-0.002	-0.002	0.000	0.000	0.000	0.000
178	2	208	THR	0	0.008	-0.014	22.931	0.013	0.013	0.000	0.000	0.000	0.000
179	2	209	VAL	0	-0.001	0.002	16.568	0.012	0.012	0.000	0.000	0.000	0.000
180	2	210	PRO	0	-0.047	-0.013	18.477	-0.033	-0.033	0.000	0.000	0.000	0.000
181	2	211	VAL	0	0.024	0.015	14.503	-0.011	-0.011	0.000	0.000	0.000	0.000
182	2	212	THR	0	-0.006	-0.022	13.822	0.031	0.031	0.000	0.000	0.000	0.000
183	2	213	MET	0	0.014	0.009	12.963	-0.111	-0.111	0.000	0.000	0.000	0.000
184	2	214	SER	0	0.006	0.024	11.784	0.093	0.093	0.000	0.000	0.000	0.000
185	2	215	VAL	0	-0.007	-0.014	13.039	-0.137	-0.137	0.000	0.000	0.000	0.000
186	2	216	ALA	0	0.037	0.015	14.260	0.112	0.112	0.000	0.000	0.000	0.000
187	2	217	PRO	0	-0.022	-0.001	15.805	-0.070	-0.070	0.000	0.000	0.000	0.000
188	2	218	ILE	0	-0.016	-0.011	13.638	0.008	0.008	0.000	0.000	0.000	0.000
189	2	219	ASP	-1	-0.859	-0.928	17.927	-0.480	-0.480	0.000	0.000	0.000	0.000
190	2	220	ALA	0	0.010	0.002	20.840	0.013	0.013	0.000	0.000	0.000	0.000
191	2	221	MET	0	-0.084	-0.033	23.273	0.023	0.023	0.000	0.000	0.000	0.000
192	2	222	VAL	0	0.012	0.008	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
193	2	223	ASN	0	0.017	-0.013	29.780	-0.001	-0.001	0.000	0.000	0.000	0.000
194	2	224	GLY	0	0.069	0.025	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
195	2	225	PRO	0	-0.025	0.006	36.515	-0.005	-0.005	0.000	0.000	0.000	0.000
196	2	226	LEU	0	-0.026	-0.008	35.931	0.007	0.007	0.000	0.000	0.000	0.000
197	2	227	PRO	0	-0.026	-0.024	39.275	0.002	0.002	0.000	0.000	0.000	0.000
198	2	228	ASN	0	-0.001	0.006	41.027	-0.010	-0.010	0.000	0.000	0.000	0.000
199	2	229	PRO	0	-0.045	-0.027	40.065	0.002	0.002	0.000	0.000	0.000	0.000
200	2	230	GLU	-1	-0.937	-0.954	42.727	-0.088	-0.088	0.000	0.000	0.000	0.000

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