FMO DATABASE

FMODB ID: MV1MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2147587.605259
FMO2-HF: Nuclear repulsion	2065374.672348
FMO2-HF: Total energy	-82212.932911
FMO2-MP2: Total energy	-82451.468393

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.
-7.741	-8.158	16.208	-9.54	-6.252	-0.043

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 : 0.045 / q_NPA : 0.001

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	0.009	0.013	3.609	-1.009	1.138	-0.003	-1.166	-0.979	0.002
4	B	8	GLU	-1	-0.799	-0.884	5.700	-3.069	-3.121	-0.001	-0.007	0.060	0.000
5	B	9	ILE	0	0.018	-0.002	8.348	0.487	0.487	0.000	0.000	0.000	0.000
6	B	10	HIS	0	-0.003	-0.008	9.261	0.134	0.134	0.000	0.000	0.000	0.000
7	B	11	LYS	1	0.898	0.960	13.310	0.542	0.542	0.000	0.000	0.000	0.000
8	B	12	CYS	0	0.005	0.021	16.022	-0.018	-0.018	0.000	0.000	0.000	0.000
9	B	13	ARG	1	0.812	0.890	19.072	0.380	0.380	0.000	0.000	0.000	0.000
10	B	14	SER	0	-0.009	-0.024	22.878	0.011	0.011	0.000	0.000	0.000	0.000
11	B	15	PRO	0	0.011	0.015	25.932	0.002	0.002	0.000	0.000	0.000	0.000
12	B	16	ASP	-1	-0.743	-0.903	29.397	-0.164	-0.164	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.847	0.943	28.788	0.147	0.147	0.000	0.000	0.000	0.000
14	B	18	GLU	-1	-0.889	-0.929	29.681	-0.109	-0.109	0.000	0.000	0.000	0.000
15	B	19	THR	0	-0.050	-0.019	27.138	0.002	0.002	0.000	0.000	0.000	0.000
16	B	20	PHE	0	-0.005	0.001	19.292	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	21	THR	0	0.016	0.028	20.651	0.019	0.019	0.000	0.000	0.000	0.000
18	B	23	TRP	0	0.025	0.001	16.290	0.041	0.041	0.000	0.000	0.000	0.000
19	B	24	TRP	0	-0.008	0.006	10.906	-0.078	-0.078	0.000	0.000	0.000	0.000
20	B	25	ASN	0	-0.029	-0.020	11.318	0.258	0.258	0.000	0.000	0.000	0.000
21	B	26	PRO	0	0.008	0.000	9.841	-0.310	-0.310	0.000	0.000	0.000	0.000
22	B	27	GLY	0	0.037	0.018	7.849	-0.116	-0.116	0.000	0.000	0.000	0.000
23	B	28	THR	0	-0.058	-0.037	6.881	0.171	0.171	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.862	-0.931	8.277	-0.296	-0.296	0.000	0.000	0.000	0.000
25	B	30	GLY	0	-0.014	-0.010	10.868	0.112	0.112	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.024	-0.007	13.473	0.043	0.043	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.038	-0.006	14.239	0.012	0.012	0.000	0.000	0.000	0.000
28	B	33	PRO	0	-0.001	0.002	14.987	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	34	THR	0	-0.003	-0.013	10.156	0.061	0.061	0.000	0.000	0.000	0.000
30	B	35	ASN	0	-0.033	-0.007	13.327	-0.063	-0.063	0.000	0.000	0.000	0.000
31	B	36	TYR	0	0.013	-0.018	8.942	-0.024	-0.024	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.008	0.011	11.256	0.068	0.068	0.000	0.000	0.000	0.000
33	B	38	LEU	0	-0.047	-0.024	11.262	-0.072	-0.072	0.000	0.000	0.000	0.000
34	B	39	THR	0	0.015	0.013	11.911	0.074	0.074	0.000	0.000	0.000	0.000
35	B	40	TYR	0	-0.040	-0.032	13.326	-0.077	-0.077	0.000	0.000	0.000	0.000
36	B	41	SER	0	0.005	0.015	15.597	0.063	0.063	0.000	0.000	0.000	0.000
37	B	42	LYS	1	0.880	0.928	17.263	0.077	0.077	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.802	-0.893	20.269	-0.118	-0.118	0.000	0.000	0.000	0.000
39	B	44	GLY	0	-0.036	-0.020	21.845	0.002	0.002	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.829	-0.872	23.195	-0.075	-0.075	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.919	0.975	21.142	-0.032	-0.032	0.000	0.000	0.000	0.000
42	B	47	THR	0	0.003	-0.017	20.992	0.028	0.028	0.000	0.000	0.000	0.000
43	B	48	THR	0	-0.010	0.006	15.122	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	49	TYR	0	-0.069	-0.051	18.066	0.031	0.031	0.000	0.000	0.000	0.000
45	B	50	GLU	-1	-0.775	-0.871	16.091	-0.158	-0.158	0.000	0.000	0.000	0.000
46	B	51	CYS	0	-0.050	-0.007	16.733	0.029	0.029	0.000	0.000	0.000	0.000
47	B	52	PRO	0	-0.017	-0.008	18.439	0.022	0.022	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.787	-0.886	21.254	-0.158	-0.158	0.000	0.000	0.000	0.000
49	B	54	TYR	0	-0.026	-0.040	15.800	-0.042	-0.042	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.888	0.946	20.807	0.111	0.111	0.000	0.000	0.000	0.000
51	B	56	THR	0	-0.026	-0.037	24.041	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.034	-0.024	22.331	0.015	0.015	0.000	0.000	0.000	0.000
53	B	58	GLY	0	0.003	0.021	22.845	-0.021	-0.021	0.000	0.000	0.000	0.000
54	B	59	PRO	0	-0.003	-0.005	19.690	-0.014	-0.014	0.000	0.000	0.000	0.000
55	B	60	ASN	0	-0.027	-0.011	14.955	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.004	-0.013	16.287	-0.059	-0.059	0.000	0.000	0.000	0.000
57	B	63	PHE	0	-0.024	-0.010	18.989	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	64	PHE	0	0.049	0.016	17.855	0.020	0.020	0.000	0.000	0.000	0.000
59	B	65	SER	0	0.040	0.003	23.804	0.005	0.005	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.888	0.913	27.389	0.116	0.116	0.000	0.000	0.000	0.000
61	B	67	GLN	0	-0.043	0.002	29.000	0.000	0.000	0.000	0.000	0.000	0.000
62	B	68	TYR	0	-0.027	-0.021	24.157	0.007	0.007	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.012	0.014	24.616	-0.023	-0.023	0.000	0.000	0.000	0.000
64	B	70	SER	0	-0.028	-0.007	25.416	0.020	0.020	0.000	0.000	0.000	0.000
65	B	71	ILE	0	-0.015	-0.018	25.486	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	72	TRP	0	-0.026	-0.020	26.620	0.018	0.018	0.000	0.000	0.000	0.000
67	B	73	LYS	1	0.867	0.928	23.398	0.126	0.126	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.004	0.007	17.665	-0.027	-0.027	0.000	0.000	0.000	0.000
69	B	75	TYR	0	-0.034	-0.023	17.629	0.037	0.037	0.000	0.000	0.000	0.000
70	B	76	ILE	0	-0.030	-0.021	12.134	-0.044	-0.044	0.000	0.000	0.000	0.000
71	B	77	ILE	0	0.010	-0.011	12.569	0.070	0.070	0.000	0.000	0.000	0.000
72	B	78	THR	0	0.001	0.012	7.830	-0.128	-0.128	0.000	0.000	0.000	0.000
73	B	79	VAL	0	0.028	0.003	7.983	0.224	0.224	0.000	0.000	0.000	0.000
74	B	80	ASN	0	-0.031	-0.021	6.463	-0.262	-0.262	0.000	0.000	0.000	0.000
75	B	81	ALA	0	0.025	0.018	6.628	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	82	THR	0	0.029	0.006	7.774	0.277	0.277	0.000	0.000	0.000	0.000
77	B	83	ASN	0	0.068	0.033	10.507	0.001	0.001	0.000	0.000	0.000	0.000
78	B	84	GLN	0	-0.031	-0.021	12.844	0.062	0.062	0.000	0.000	0.000	0.000
79	B	85	MET	0	-0.027	-0.006	12.730	0.017	0.017	0.000	0.000	0.000	0.000
80	B	86	GLY	0	-0.014	-0.002	9.683	0.125	0.125	0.000	0.000	0.000	0.000
81	B	87	SER	0	-0.009	-0.013	7.596	-0.238	-0.238	0.000	0.000	0.000	0.000
82	B	88	SER	0	-0.018	-0.005	2.695	-0.527	0.051	1.884	-1.250	-1.212	-0.010
83	B	89	SER	0	0.007	-0.003	2.488	-1.792	-1.092	0.428	-0.535	-0.593	-0.002
84	B	90	SER	0	0.002	0.042	2.090	1.319	-2.809	13.901	-6.526	-3.247	-0.033
85	B	91	ASP	-1	-0.907	-0.941	4.223	-4.081	-3.766	0.000	-0.055	-0.260	0.000
86	B	92	PRO	0	-0.042	-0.038	5.028	0.451	0.474	-0.001	-0.001	-0.021	0.000
87	B	93	LEU	0	-0.004	0.019	8.530	0.000	0.000	0.000	0.000	0.000	0.000
88	B	94	TYR	0	-0.013	-0.015	11.268	0.138	0.138	0.000	0.000	0.000	0.000
89	B	95	VAL	0	0.001	-0.013	14.686	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	96	ASP	-1	-0.706	-0.818	17.781	-0.177	-0.177	0.000	0.000	0.000	0.000
91	B	97	VAL	0	-0.020	-0.027	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	98	THR	0	-0.069	-0.070	23.511	0.013	0.013	0.000	0.000	0.000	0.000
93	B	99	TYR	0	-0.058	-0.031	23.069	0.018	0.018	0.000	0.000	0.000	0.000
94	B	100	ILE	0	-0.039	0.003	20.600	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	101	VAL	0	0.017	0.001	24.010	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-0.862	-0.925	25.811	-0.311	-0.311	0.000	0.000	0.000	0.000
97	B	103	PRO	0	-0.002	0.004	28.528	0.000	0.000	0.000	0.000	0.000	0.000
98	B	104	GLU	-1	-0.906	-0.951	31.958	-0.183	-0.183	0.000	0.000	0.000	0.000
99	B	105	PRO	0	-0.032	-0.032	34.183	0.005	0.005	0.000	0.000	0.000	0.000
100	B	106	PRO	0	-0.019	0.004	37.318	0.004	0.004	0.000	0.000	0.000	0.000
101	B	107	ARG	1	0.879	0.940	40.552	0.099	0.099	0.000	0.000	0.000	0.000
102	B	108	ASN	0	-0.050	-0.042	43.289	0.000	0.000	0.000	0.000	0.000	0.000
103	B	109	LEU	0	0.026	0.030	45.456	0.002	0.002	0.000	0.000	0.000	0.000
104	B	110	THR	0	-0.002	-0.004	47.959	0.003	0.003	0.000	0.000	0.000	0.000
105	B	111	LEU	0	-0.018	-0.010	50.775	0.000	0.000	0.000	0.000	0.000	0.000
106	B	112	GLU	-1	-0.816	-0.889	54.037	-0.057	-0.057	0.000	0.000	0.000	0.000
107	B	113	VAL	0	0.017	-0.007	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	114	LYS	1	0.856	0.942	60.070	0.051	0.051	0.000	0.000	0.000	0.000
109	B	115	GLN	0	-0.065	-0.042	60.342	0.001	0.001	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.007	-0.016	63.458	0.001	0.001	0.000	0.000	0.000	0.000
111	B	117	LYS	1	0.879	0.926	66.267	0.043	0.043	0.000	0.000	0.000	0.000
112	B	118	ASP	-1	-0.791	-0.867	67.894	-0.043	-0.043	0.000	0.000	0.000	0.000
113	B	119	LYS	1	1.006	0.983	67.949	0.042	0.042	0.000	0.000	0.000	0.000
114	B	120	LYS	1	0.966	0.998	60.994	0.053	0.053	0.000	0.000	0.000	0.000
115	B	121	THR	0	0.004	-0.008	61.951	0.000	0.000	0.000	0.000	0.000	0.000
116	B	122	TYR	0	-0.035	-0.015	57.421	0.000	0.000	0.000	0.000	0.000	0.000
117	B	123	LEU	0	0.051	0.034	53.203	0.001	0.001	0.000	0.000	0.000	0.000
118	B	124	TRP	0	-0.047	-0.031	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	125	VAL	0	0.044	0.027	48.490	0.000	0.000	0.000	0.000	0.000	0.000
120	B	126	LYS	1	0.894	0.938	49.821	0.065	0.065	0.000	0.000	0.000	0.000
121	B	127	TRP	0	-0.013	0.003	43.209	0.001	0.001	0.000	0.000	0.000	0.000
122	B	128	SER	0	-0.028	-0.014	44.865	0.003	0.003	0.000	0.000	0.000	0.000
123	B	129	PRO	0	0.050	0.036	39.963	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	130	PRO	0	0.088	0.039	36.378	0.006	0.006	0.000	0.000	0.000	0.000
125	B	131	THR	0	-0.046	-0.031	39.153	0.000	0.000	0.000	0.000	0.000	0.000
126	B	132	ILE	0	0.014	0.005	34.217	0.004	0.004	0.000	0.000	0.000	0.000
127	B	133	THR	0	0.004	0.026	34.379	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	134	ASP	-1	-0.765	-0.869	36.789	-0.086	-0.086	0.000	0.000	0.000	0.000
129	B	135	VAL	0	0.017	-0.007	38.920	0.001	0.001	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.809	0.904	40.768	0.090	0.090	0.000	0.000	0.000	0.000
131	B	137	THR	0	-0.034	-0.041	40.666	0.003	0.003	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.017	0.019	41.162	0.003	0.003	0.000	0.000	0.000	0.000
133	B	139	TRP	0	-0.015	0.008	31.941	0.000	0.000	0.000	0.000	0.000	0.000
134	B	140	PHE	0	-0.019	-0.020	32.367	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	141	THR	0	0.023	0.006	35.965	0.008	0.008	0.000	0.000	0.000	0.000
136	B	142	MET	0	-0.020	-0.006	35.587	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.824	-0.892	36.360	-0.130	-0.130	0.000	0.000	0.000	0.000
138	B	144	TYR	0	-0.002	-0.014	38.268	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	145	GLU	-1	-0.813	-0.879	38.514	-0.136	-0.136	0.000	0.000	0.000	0.000
140	B	146	ILE	0	-0.034	-0.015	41.464	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	147	ARG	1	0.870	0.938	40.307	0.125	0.125	0.000	0.000	0.000	0.000
142	B	148	LEU	0	-0.027	-0.023	44.876	0.001	0.001	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.874	0.924	46.932	0.089	0.089	0.000	0.000	0.000	0.000
144	B	150	PRO	0	0.054	0.037	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.865	-0.952	51.492	-0.077	-0.077	0.000	0.000	0.000	0.000
146	B	152	GLU	-1	-0.946	-0.966	51.777	-0.066	-0.066	0.000	0.000	0.000	0.000
147	B	153	ALA	0	-0.015	-0.021	50.821	0.002	0.002	0.000	0.000	0.000	0.000
148	B	154	GLU	-1	-0.926	-0.957	46.739	-0.092	-0.092	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.882	-0.901	45.814	-0.095	-0.095	0.000	0.000	0.000	0.000
150	B	156	TRP	0	-0.082	-0.040	43.657	0.003	0.003	0.000	0.000	0.000	0.000
151	B	157	GLH	0	-0.018	-0.028	45.756	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	158	ILE	0	-0.043	-0.035	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	159	HIS	0	0.046	0.027	44.498	0.003	0.003	0.000	0.000	0.000	0.000
154	B	160	PHE	0	0.005	0.000	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	161	THR	0	-0.005	-0.008	43.382	0.003	0.003	0.000	0.000	0.000	0.000
156	B	162	GLY	0	0.020	0.016	42.150	0.004	0.004	0.000	0.000	0.000	0.000
157	B	163	HIS	0	-0.016	-0.041	39.099	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	164	GLN	0	-0.027	0.008	43.264	0.003	0.003	0.000	0.000	0.000	0.000
159	B	165	THR	0	0.010	0.007	44.295	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	166	GLN	0	0.015	0.004	46.600	0.004	0.004	0.000	0.000	0.000	0.000
161	B	167	PHE	0	0.010	0.005	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	168	LYS	1	0.890	0.956	50.731	0.065	0.065	0.000	0.000	0.000	0.000
163	B	169	VAL	0	0.040	0.019	51.296	0.000	0.000	0.000	0.000	0.000	0.000
164	B	170	PHE	0	-0.051	-0.060	54.035	0.003	0.003	0.000	0.000	0.000	0.000
165	B	171	ASP	-1	-0.927	-0.947	53.965	-0.069	-0.069	0.000	0.000	0.000	0.000
166	B	172	LEU	0	-0.022	0.001	53.282	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	173	TYR	0	0.026	0.011	57.058	0.003	0.003	0.000	0.000	0.000	0.000
168	B	174	PRO	0	-0.033	-0.038	59.432	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	175	GLY	0	0.012	0.018	62.291	0.000	0.000	0.000	0.000	0.000	0.000
170	B	176	GLN	0	0.002	0.014	57.164	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	177	LYS	1	0.849	0.920	54.865	0.069	0.069	0.000	0.000	0.000	0.000
172	B	178	TYR	0	-0.024	-0.024	52.212	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	179	LEU	0	0.031	0.028	48.351	0.001	0.001	0.000	0.000	0.000	0.000
174	B	180	VAL	0	-0.021	-0.030	47.420	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	181	GLN	0	0.034	0.033	40.885	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	182	THR	0	-0.005	-0.012	42.220	0.002	0.002	0.000	0.000	0.000	0.000
177	B	183	ARG	1	0.850	0.909	34.153	0.153	0.153	0.000	0.000	0.000	0.000
178	B	184	CYS	0	-0.007	-0.010	35.692	0.008	0.008	0.000	0.000	0.000	0.000
179	B	185	LYS	1	0.849	0.921	32.187	0.147	0.147	0.000	0.000	0.000	0.000
180	B	186	PRO	0	0.026	0.028	30.450	0.011	0.011	0.000	0.000	0.000	0.000
181	B	187	ASP	-1	-0.808	-0.896	33.059	-0.147	-0.147	0.000	0.000	0.000	0.000
182	B	188	HIS	1	0.805	0.879	28.954	0.158	0.158	0.000	0.000	0.000	0.000
183	B	189	GLY	0	-0.001	0.024	27.651	-0.014	-0.014	0.000	0.000	0.000	0.000
184	B	190	TYR	0	-0.006	-0.009	22.601	-0.012	-0.012	0.000	0.000	0.000	0.000
185	B	191	TRP	0	-0.021	-0.017	28.832	0.011	0.011	0.000	0.000	0.000	0.000
186	B	192	SER	0	0.036	0.031	31.022	-0.009	-0.009	0.000	0.000	0.000	0.000
187	B	193	ARG	1	0.952	0.964	29.617	0.210	0.210	0.000	0.000	0.000	0.000
188	B	194	TRP	0	0.028	0.003	34.406	0.006	0.006	0.000	0.000	0.000	0.000
189	B	195	SER	0	0.029	0.018	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	196	GLN	0	-0.039	-0.020	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	197	GLU	-1	-0.890	-0.968	43.002	-0.104	-0.104	0.000	0.000	0.000	0.000
192	B	198	SER	0	-0.021	0.007	45.943	0.003	0.003	0.000	0.000	0.000	0.000
193	B	199	SER	0	0.021	-0.001	49.396	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	200	VAL	0	-0.031	-0.014	52.609	0.002	0.002	0.000	0.000	0.000	0.000
195	B	201	GLU	-1	-0.834	-0.885	55.750	-0.062	-0.062	0.000	0.000	0.000	0.000
196	B	202	MET	0	-0.038	-0.004	57.781	0.001	0.001	0.000	0.000	0.000	0.000
197	B	203	PRO	0	0.000	-0.002	60.258	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)