FMO DATABASE

FMODB ID: 72VJK

Calculation Name: 1F6F-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F6F

Chain ID: B

ChEMBL ID:

UniProt ID: P16038

Base Structure: X-ray

Registration Date: 2023-09-19

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2156242.392504
FMO2-HF: Nuclear repulsion	2074028.908988
FMO2-HF: Total energy	-82213.483516
FMO2-MP2: Total energy	-82452.139954

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(B:5:GLY)

Summations of interaction energy for fragment #1(B:5: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.
-16.626	-11.93	7.469	-6.412	-5.75	-0.045

Interaction energy analysis for fragmet #1(B:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.015

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	B	7	PRO	0	0.014	0.028	3.476	-2.040	1.476	-0.003	-2.039	-1.474	0.002
4	B	8	GLU	-1	-0.806	-0.880	5.640	-3.224	-3.224	0.000	0.000	0.000	0.000
5	B	9	ILE	0	0.003	-0.008	8.238	0.445	0.445	0.000	0.000	0.000	0.000
6	B	10	HIS	0	0.008	-0.005	9.371	0.177	0.177	0.000	0.000	0.000	0.000
7	B	11	LYS	1	0.823	0.904	13.297	0.494	0.494	0.000	0.000	0.000	0.000
8	B	12	CYS	0	0.002	0.025	15.381	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	13	ARG	1	0.784	0.870	18.676	0.350	0.350	0.000	0.000	0.000	0.000
10	B	14	SER	0	0.041	0.023	22.553	0.010	0.010	0.000	0.000	0.000	0.000
11	B	15	PRO	0	0.006	0.006	25.763	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	16	ASP	-1	-0.726	-0.855	29.199	-0.144	-0.144	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.835	0.940	28.809	0.120	0.120	0.000	0.000	0.000	0.000
14	B	18	GLU	-1	-0.886	-0.930	29.500	-0.084	-0.084	0.000	0.000	0.000	0.000
15	B	19	THR	0	-0.085	-0.067	26.848	0.004	0.004	0.000	0.000	0.000	0.000
16	B	20	PHE	0	-0.001	-0.011	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	21	THR	0	-0.017	0.009	20.090	0.020	0.020	0.000	0.000	0.000	0.000
18	B	23	TRP	0	0.033	0.003	16.117	0.040	0.040	0.000	0.000	0.000	0.000
19	B	24	TRP	0	-0.025	-0.010	11.021	-0.060	-0.060	0.000	0.000	0.000	0.000
20	B	25	ASN	0	-0.016	-0.004	11.401	0.264	0.264	0.000	0.000	0.000	0.000
21	B	26	PRO	0	0.003	-0.012	10.003	-0.280	-0.280	0.000	0.000	0.000	0.000
22	B	27	GLY	0	0.035	0.024	7.514	-0.198	-0.198	0.000	0.000	0.000	0.000
23	B	28	THR	0	-0.071	-0.039	6.982	0.142	0.142	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.826	-0.902	8.082	-0.312	-0.312	0.000	0.000	0.000	0.000
25	B	30	GLY	0	-0.010	-0.009	10.791	0.135	0.135	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.027	-0.020	13.676	0.042	0.042	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.045	-0.005	13.743	0.028	0.028	0.000	0.000	0.000	0.000
28	B	33	PRO	0	-0.003	0.001	14.664	-0.047	-0.047	0.000	0.000	0.000	0.000
29	B	34	THR	0	0.000	-0.009	10.096	0.068	0.068	0.000	0.000	0.000	0.000
30	B	35	ASN	0	-0.024	-0.004	13.396	-0.082	-0.082	0.000	0.000	0.000	0.000
31	B	36	TYR	0	0.016	-0.017	9.029	-0.059	-0.059	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.013	0.005	11.502	0.058	0.058	0.000	0.000	0.000	0.000
33	B	38	LEU	0	-0.015	-0.011	11.475	-0.116	-0.116	0.000	0.000	0.000	0.000
34	B	39	THR	0	0.005	0.003	11.264	0.078	0.078	0.000	0.000	0.000	0.000
35	B	40	TYR	0	-0.026	-0.023	12.533	-0.085	-0.085	0.000	0.000	0.000	0.000
36	B	41	SER	0	-0.005	-0.011	14.750	0.066	0.066	0.000	0.000	0.000	0.000
37	B	42	LYS	1	0.848	0.906	16.906	0.016	0.016	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.814	-0.891	19.912	-0.061	-0.061	0.000	0.000	0.000	0.000
39	B	44	GLY	0	-0.023	-0.009	21.691	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.817	-0.879	22.604	-0.025	-0.025	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.919	0.965	21.117	-0.094	-0.094	0.000	0.000	0.000	0.000
42	B	47	THR	0	0.008	-0.001	20.709	0.029	0.029	0.000	0.000	0.000	0.000
43	B	48	THR	0	-0.015	0.009	14.671	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	49	TYR	0	-0.072	-0.051	17.246	0.026	0.026	0.000	0.000	0.000	0.000
45	B	50	GLU	-1	-0.752	-0.853	16.001	-0.079	-0.079	0.000	0.000	0.000	0.000
46	B	51	CYS	0	-0.054	-0.010	16.733	0.027	0.027	0.000	0.000	0.000	0.000
47	B	52	PRO	0	-0.025	-0.003	18.392	0.020	0.020	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.783	-0.891	21.462	-0.136	-0.136	0.000	0.000	0.000	0.000
49	B	54	TYR	0	-0.032	-0.041	15.856	-0.043	-0.043	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.898	0.950	20.924	0.086	0.086	0.000	0.000	0.000	0.000
51	B	56	THR	0	-0.044	-0.045	24.290	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.032	-0.026	22.157	0.014	0.014	0.000	0.000	0.000	0.000
53	B	58	GLY	0	0.007	0.019	22.719	-0.025	-0.025	0.000	0.000	0.000	0.000
54	B	59	PRO	0	0.005	0.003	19.555	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	60	ASN	0	-0.028	-0.014	14.982	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.000	-0.008	16.205	-0.059	-0.059	0.000	0.000	0.000	0.000
57	B	63	PHE	0	-0.009	-0.004	18.670	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	64	PHE	0	0.028	0.008	17.354	0.019	0.019	0.000	0.000	0.000	0.000
59	B	65	SER	0	0.067	0.023	23.371	0.002	0.002	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.870	0.909	26.821	0.096	0.096	0.000	0.000	0.000	0.000
61	B	67	GLN	0	-0.043	0.002	28.251	0.000	0.000	0.000	0.000	0.000	0.000
62	B	68	TYR	0	-0.013	-0.012	23.336	0.011	0.011	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.009	0.016	23.714	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	70	SER	0	-0.033	-0.020	24.922	0.017	0.017	0.000	0.000	0.000	0.000
65	B	71	ILE	0	-0.004	-0.005	25.004	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	72	TRP	0	-0.036	-0.023	26.521	0.018	0.018	0.000	0.000	0.000	0.000
67	B	73	LYS	1	0.887	0.944	23.275	0.077	0.077	0.000	0.000	0.000	0.000
68	B	74	ILE	0	-0.012	-0.004	17.747	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	75	TYR	0	-0.032	-0.040	17.224	0.037	0.037	0.000	0.000	0.000	0.000
70	B	76	ILE	0	-0.020	-0.011	12.158	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	77	ILE	0	0.007	-0.011	11.968	0.083	0.083	0.000	0.000	0.000	0.000
72	B	78	THR	0	-0.011	0.007	7.196	-0.075	-0.075	0.000	0.000	0.000	0.000
73	B	79	VAL	0	0.040	0.014	7.573	0.209	0.209	0.000	0.000	0.000	0.000
74	B	80	ASN	0	-0.044	-0.022	6.676	-0.353	-0.353	0.000	0.000	0.000	0.000
75	B	81	ALA	0	0.036	0.018	6.853	-0.086	-0.086	0.000	0.000	0.000	0.000
76	B	82	THR	0	0.027	0.016	7.737	0.357	0.357	0.000	0.000	0.000	0.000
77	B	83	ASN	0	0.007	0.002	10.376	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	84	GLN	0	-0.011	-0.016	12.858	0.063	0.063	0.000	0.000	0.000	0.000
79	B	85	MET	0	-0.025	0.000	12.791	0.013	0.013	0.000	0.000	0.000	0.000
80	B	86	GLY	0	-0.004	0.008	9.707	0.106	0.106	0.000	0.000	0.000	0.000
81	B	87	SER	0	-0.003	-0.022	7.573	-0.256	-0.256	0.000	0.000	0.000	0.000
82	B	88	SER	0	-0.022	-0.015	2.539	-1.428	-0.563	1.647	-1.292	-1.220	-0.012
83	B	89	SER	0	0.017	0.002	2.405	-1.352	-0.658	0.350	-0.496	-0.548	-0.002
84	B	90	SER	0	-0.019	0.000	2.062	-6.366	-7.038	5.474	-2.540	-2.261	-0.033
85	B	91	ASP	-1	-0.900	-0.943	3.894	-3.205	-2.922	0.002	-0.045	-0.239	0.000
86	B	92	PRO	0	-0.033	-0.018	5.220	0.273	0.283	-0.001	0.000	-0.008	0.000
87	B	93	LEU	0	0.001	0.019	8.582	0.021	0.021	0.000	0.000	0.000	0.000
88	B	94	TYR	0	-0.012	-0.013	11.352	0.144	0.144	0.000	0.000	0.000	0.000
89	B	95	VAL	0	0.001	-0.018	14.737	-0.020	-0.020	0.000	0.000	0.000	0.000
90	B	96	ASP	-1	-0.716	-0.816	17.811	-0.127	-0.127	0.000	0.000	0.000	0.000
91	B	97	VAL	0	-0.001	-0.015	21.508	-0.015	-0.015	0.000	0.000	0.000	0.000
92	B	98	THR	0	-0.083	-0.069	23.209	0.007	0.007	0.000	0.000	0.000	0.000
93	B	99	TYR	0	-0.052	-0.031	22.823	0.011	0.011	0.000	0.000	0.000	0.000
94	B	100	ILE	0	-0.039	-0.002	20.161	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	101	VAL	0	0.019	0.005	23.539	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-0.793	-0.874	25.022	-0.310	-0.310	0.000	0.000	0.000	0.000
97	B	103	PRO	0	-0.005	0.013	27.943	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	104	GLU	-1	-0.898	-0.963	31.351	-0.175	-0.175	0.000	0.000	0.000	0.000
99	B	105	PRO	0	-0.044	-0.025	33.751	0.005	0.005	0.000	0.000	0.000	0.000
100	B	106	PRO	0	-0.040	-0.004	36.940	0.004	0.004	0.000	0.000	0.000	0.000
101	B	107	ARG	1	0.867	0.929	40.200	0.089	0.089	0.000	0.000	0.000	0.000
102	B	108	ASN	0	-0.025	-0.034	42.895	0.000	0.000	0.000	0.000	0.000	0.000
103	B	109	LEU	0	0.007	0.023	45.133	0.003	0.003	0.000	0.000	0.000	0.000
104	B	110	THR	0	-0.011	-0.004	47.338	0.003	0.003	0.000	0.000	0.000	0.000
105	B	111	LEU	0	0.002	-0.002	50.553	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	112	GLU	-1	-0.816	-0.887	53.671	-0.052	-0.052	0.000	0.000	0.000	0.000
107	B	113	VAL	0	0.031	0.015	57.117	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	114	LYS	1	0.849	0.934	59.732	0.048	0.048	0.000	0.000	0.000	0.000
109	B	115	GLN	0	-0.037	-0.025	59.984	0.000	0.000	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.029	-0.029	63.030	0.001	0.001	0.000	0.000	0.000	0.000
111	B	117	LYS	1	0.894	0.934	65.937	0.040	0.040	0.000	0.000	0.000	0.000
112	B	118	ASP	-1	-0.807	-0.870	67.761	-0.041	-0.041	0.000	0.000	0.000	0.000
113	B	119	LYS	1	1.001	0.988	67.925	0.039	0.039	0.000	0.000	0.000	0.000
114	B	120	LYS	1	0.902	0.948	60.590	0.052	0.052	0.000	0.000	0.000	0.000
115	B	121	THR	0	0.004	0.006	61.677	0.000	0.000	0.000	0.000	0.000	0.000
116	B	122	TYR	0	-0.049	-0.040	57.178	0.000	0.000	0.000	0.000	0.000	0.000
117	B	123	LEU	0	0.040	0.035	52.924	0.001	0.001	0.000	0.000	0.000	0.000
118	B	124	TRP	0	-0.027	-0.040	53.203	0.000	0.000	0.000	0.000	0.000	0.000
119	B	125	VAL	0	0.034	0.020	48.202	0.000	0.000	0.000	0.000	0.000	0.000
120	B	126	LYS	1	0.871	0.929	49.557	0.060	0.060	0.000	0.000	0.000	0.000
121	B	127	TRP	0	0.011	0.014	42.904	0.000	0.000	0.000	0.000	0.000	0.000
122	B	128	SER	0	-0.033	-0.013	44.323	0.004	0.004	0.000	0.000	0.000	0.000
123	B	129	PRO	0	0.081	0.044	39.262	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	130	PRO	0	0.061	0.030	35.795	0.007	0.007	0.000	0.000	0.000	0.000
125	B	131	THR	0	-0.029	-0.018	38.501	0.001	0.001	0.000	0.000	0.000	0.000
126	B	132	ILE	0	0.014	0.010	33.405	0.005	0.005	0.000	0.000	0.000	0.000
127	B	133	THR	0	0.013	0.024	33.845	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	134	ASP	-1	-0.746	-0.844	36.220	-0.073	-0.073	0.000	0.000	0.000	0.000
129	B	135	VAL	0	0.018	-0.012	38.386	0.002	0.002	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.785	0.884	40.197	0.076	0.076	0.000	0.000	0.000	0.000
131	B	137	THR	0	-0.031	-0.035	40.152	0.004	0.004	0.000	0.000	0.000	0.000
132	B	138	GLY	0	-0.006	0.008	40.509	0.003	0.003	0.000	0.000	0.000	0.000
133	B	139	TRP	0	-0.003	0.004	31.558	0.001	0.001	0.000	0.000	0.000	0.000
134	B	140	PHE	0	-0.004	-0.019	31.927	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	141	THR	0	0.006	-0.009	35.594	0.007	0.007	0.000	0.000	0.000	0.000
136	B	142	MET	0	-0.004	0.005	34.998	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.838	-0.886	36.316	-0.118	-0.118	0.000	0.000	0.000	0.000
138	B	144	TYR	0	0.007	-0.014	38.115	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	145	GLU	-1	-0.812	-0.878	38.836	-0.129	-0.129	0.000	0.000	0.000	0.000
140	B	146	ILE	0	-0.022	-0.007	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	147	ARG	1	0.871	0.942	41.345	0.119	0.119	0.000	0.000	0.000	0.000
142	B	148	LEU	0	-0.016	-0.020	44.846	0.002	0.002	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.860	0.936	47.415	0.089	0.089	0.000	0.000	0.000	0.000
144	B	150	PRO	0	0.057	0.034	50.343	0.000	0.000	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.829	-0.924	51.682	-0.077	-0.077	0.000	0.000	0.000	0.000
146	B	152	GLU	-1	-0.922	-0.951	52.066	-0.066	-0.066	0.000	0.000	0.000	0.000
147	B	153	ALA	0	-0.018	-0.017	51.550	0.002	0.002	0.000	0.000	0.000	0.000
148	B	154	GLU	-1	-0.945	-0.953	47.081	-0.095	-0.095	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.869	-0.905	46.524	-0.094	-0.094	0.000	0.000	0.000	0.000
150	B	156	TRP	0	-0.038	-0.027	44.127	0.002	0.002	0.000	0.000	0.000	0.000
151	B	157	GLH	0	-0.045	-0.044	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	158	ILE	0	-0.018	-0.025	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	159	HIS	0	0.024	0.009	44.478	0.003	0.003	0.000	0.000	0.000	0.000
154	B	160	PHE	0	0.022	0.011	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	161	THR	0	-0.017	-0.016	42.947	0.003	0.003	0.000	0.000	0.000	0.000
156	B	162	GLY	0	0.048	0.031	41.655	0.005	0.005	0.000	0.000	0.000	0.000
157	B	163	HIS	0	-0.028	-0.044	39.293	0.000	0.000	0.000	0.000	0.000	0.000
158	B	164	GLN	0	-0.026	0.012	42.992	0.003	0.003	0.000	0.000	0.000	0.000
159	B	165	THR	0	0.018	0.008	43.827	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	166	GLN	0	-0.009	-0.015	46.010	0.003	0.003	0.000	0.000	0.000	0.000
161	B	167	PHE	0	0.011	0.006	48.313	0.000	0.000	0.000	0.000	0.000	0.000
162	B	168	LYS	1	0.876	0.952	50.404	0.061	0.061	0.000	0.000	0.000	0.000
163	B	169	VAL	0	0.041	0.034	51.166	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	170	PHE	0	-0.029	-0.028	54.134	0.003	0.003	0.000	0.000	0.000	0.000
165	B	171	ASP	-1	-0.867	-0.944	53.996	-0.066	-0.066	0.000	0.000	0.000	0.000
166	B	172	LEU	0	-0.019	0.006	53.016	0.000	0.000	0.000	0.000	0.000	0.000
167	B	173	TYR	0	0.044	0.018	56.890	0.003	0.003	0.000	0.000	0.000	0.000
168	B	174	PRO	0	-0.009	-0.028	59.429	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	175	GLY	0	-0.007	0.007	62.372	0.000	0.000	0.000	0.000	0.000	0.000
170	B	176	GLN	0	-0.011	-0.003	57.419	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	177	LYS	1	0.822	0.906	55.249	0.067	0.067	0.000	0.000	0.000	0.000
172	B	178	TYR	0	-0.003	-0.004	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	179	LEU	0	0.012	0.025	48.107	0.001	0.001	0.000	0.000	0.000	0.000
174	B	180	VAL	0	-0.011	-0.022	47.399	0.000	0.000	0.000	0.000	0.000	0.000
175	B	181	GLN	0	0.006	0.016	40.629	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	182	THR	0	0.014	-0.003	42.135	0.002	0.002	0.000	0.000	0.000	0.000
177	B	183	ARG	1	0.831	0.891	34.219	0.145	0.145	0.000	0.000	0.000	0.000
178	B	184	CYS	0	-0.013	-0.017	35.296	0.009	0.009	0.000	0.000	0.000	0.000
179	B	185	LYS	1	0.830	0.916	32.026	0.135	0.135	0.000	0.000	0.000	0.000
180	B	186	PRO	0	0.049	0.034	30.399	0.011	0.011	0.000	0.000	0.000	0.000
181	B	187	ASP	-1	-0.823	-0.897	32.745	-0.133	-0.133	0.000	0.000	0.000	0.000
182	B	188	HIS	1	0.807	0.893	28.744	0.136	0.136	0.000	0.000	0.000	0.000
183	B	189	GLY	0	0.016	0.015	27.878	-0.014	-0.014	0.000	0.000	0.000	0.000
184	B	190	TYR	0	-0.008	-0.016	22.533	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	191	TRP	0	-0.022	-0.025	28.591	0.013	0.013	0.000	0.000	0.000	0.000
186	B	192	SER	0	0.023	0.013	30.708	-0.009	-0.009	0.000	0.000	0.000	0.000
187	B	193	ARG	1	0.956	0.969	29.437	0.200	0.200	0.000	0.000	0.000	0.000
188	B	194	TRP	0	0.031	0.016	34.089	0.007	0.007	0.000	0.000	0.000	0.000
189	B	195	SER	0	0.010	0.008	37.850	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	196	GLN	0	-0.022	-0.016	40.312	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	197	GLU	-1	-0.837	-0.938	42.609	-0.104	-0.104	0.000	0.000	0.000	0.000
192	B	198	SER	0	-0.066	-0.030	45.392	0.003	0.003	0.000	0.000	0.000	0.000
193	B	199	SER	0	0.012	0.000	48.923	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	200	VAL	0	-0.063	-0.027	52.227	0.002	0.002	0.000	0.000	0.000	0.000
195	B	201	GLU	-1	-0.835	-0.905	55.319	-0.061	-0.061	0.000	0.000	0.000	0.000
196	B	202	MET	0	-0.034	0.005	57.701	0.001	0.001	0.000	0.000	0.000	0.000
197	B	203	PRO	0	-0.014	-0.005	60.215	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLY)