FMO DATABASE

FMODB ID: R94G8

Calculation Name: 3GHE-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GHE

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2020448.500186
FMO2-HF: Nuclear repulsion	1941384.946759
FMO2-HF: Total energy	-79063.553428
FMO2-MP2: Total energy	-79295.457038

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(L:1:GLN)

Summations of interaction energy for fragment #1(L:1:GLN)

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.
-4.416	-1.816	-0.006	-1.329	-1.265	0.004

Interaction energy analysis for fragmet #1(L:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.020

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	L	3	ALA	0	0.027	0.009	3.880	0.042	1.927	-0.017	-0.989	-0.879	0.001
4	L	4	LEU	0	-0.024	0.014	6.546	-0.192	-0.192	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.006	-0.005	9.628	0.260	0.260	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.010	-0.012	12.163	-0.106	-0.106	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.018	0.008	15.940	0.060	0.060	0.000	0.000	0.000	0.000
8	L	8	ALA	0	0.077	0.046	18.446	-0.011	-0.011	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.018	-0.005	19.550	0.002	0.002	0.000	0.000	0.000	0.000
10	L	11	VAL	0	-0.007	0.005	23.036	-0.010	-0.010	0.000	0.000	0.000	0.000
11	L	12	SER	0	-0.020	-0.032	25.587	0.011	0.011	0.000	0.000	0.000	0.000
12	L	13	GLY	0	0.015	0.018	29.434	-0.010	-0.010	0.000	0.000	0.000	0.000
13	L	14	SER	0	0.001	0.003	32.540	0.009	0.009	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.021	-0.002	35.838	-0.005	-0.005	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.028	-0.005	37.842	-0.002	-0.002	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.002	0.013	34.097	0.000	0.000	0.000	0.000	0.000	0.000
17	L	18	SER	0	0.007	-0.005	31.824	0.004	0.004	0.000	0.000	0.000	0.000
18	L	19	ILE	0	-0.033	-0.007	27.090	0.001	0.001	0.000	0.000	0.000	0.000
19	L	20	THR	0	0.013	-0.012	23.121	-0.004	-0.004	0.000	0.000	0.000	0.000
20	L	21	ILE	0	-0.030	-0.004	20.068	0.014	0.014	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.034	0.021	17.854	-0.014	-0.014	0.000	0.000	0.000	0.000
22	L	23	CYS	0	-0.073	-0.048	14.478	0.040	0.040	0.000	0.000	0.000	0.000
23	L	24	THR	0	0.022	0.023	12.103	-0.042	-0.042	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.020	-0.004	8.866	0.137	0.137	0.000	0.000	0.000	0.000
25	L	26	THR	0	-0.088	-0.064	8.356	-0.205	-0.205	0.000	0.000	0.000	0.000
26	L	27	SER	0	-0.036	-0.044	8.823	-0.162	-0.162	0.000	0.000	0.000	0.000
27	L	27	THR	0	0.081	0.025	9.263	0.142	0.142	0.000	0.000	0.000	0.000
28	L	27	ASP	-1	-0.821	-0.844	8.758	-1.734	-1.734	0.000	0.000	0.000	0.000
29	L	27	VAL	0	0.027	0.010	11.605	0.176	0.176	0.000	0.000	0.000	0.000
30	L	28	ASN	0	-0.030	-0.022	14.594	0.093	0.093	0.000	0.000	0.000	0.000
31	L	29	GLY	0	0.000	0.002	12.753	0.099	0.099	0.000	0.000	0.000	0.000
32	L	30	TYR	0	-0.018	0.007	13.798	0.047	0.047	0.000	0.000	0.000	0.000
33	L	31	ASN	0	0.052	0.009	14.649	0.023	0.023	0.000	0.000	0.000	0.000
34	L	32	TYR	0	-0.015	0.005	14.589	0.054	0.054	0.000	0.000	0.000	0.000
35	L	33	VAL	0	0.026	0.002	14.410	-0.031	-0.031	0.000	0.000	0.000	0.000
36	L	34	SER	0	-0.016	-0.009	16.707	0.037	0.037	0.000	0.000	0.000	0.000
37	L	35	TRP	0	0.009	0.002	18.515	0.011	0.011	0.000	0.000	0.000	0.000
38	L	36	TYR	0	-0.010	-0.011	19.240	0.012	0.012	0.000	0.000	0.000	0.000
39	L	37	GLN	0	0.054	0.034	22.966	-0.002	-0.002	0.000	0.000	0.000	0.000
40	L	38	GLN	0	0.013	-0.004	23.326	0.013	0.013	0.000	0.000	0.000	0.000
41	L	39	TYR	0	0.012	0.003	26.375	-0.002	-0.002	0.000	0.000	0.000	0.000
42	L	40	ALA	0	0.070	0.022	28.981	0.011	0.011	0.000	0.000	0.000	0.000
43	L	41	GLY	0	0.020	0.019	29.070	-0.007	-0.007	0.000	0.000	0.000	0.000
44	L	42	LYS	1	0.833	0.915	29.126	-0.108	-0.108	0.000	0.000	0.000	0.000
45	L	43	ALA	0	0.062	0.035	27.162	0.012	0.012	0.000	0.000	0.000	0.000
46	L	44	PRO	0	-0.003	-0.001	22.876	-0.012	-0.012	0.000	0.000	0.000	0.000
47	L	45	LYS	1	0.896	0.958	25.309	-0.032	-0.032	0.000	0.000	0.000	0.000
48	L	46	LEU	0	-0.004	0.005	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
49	L	47	ILE	0	-0.047	-0.031	24.943	-0.003	-0.003	0.000	0.000	0.000	0.000
50	L	48	ILE	0	-0.008	-0.006	22.325	-0.011	-0.011	0.000	0.000	0.000	0.000
51	L	49	PHE	0	0.033	0.004	21.572	0.014	0.014	0.000	0.000	0.000	0.000
52	L	50	ASP	-1	-0.782	-0.877	20.365	-0.144	-0.144	0.000	0.000	0.000	0.000
53	L	51	VAL	0	-0.017	-0.006	18.135	-0.013	-0.013	0.000	0.000	0.000	0.000
54	L	52	SER	0	-0.060	-0.030	20.539	0.016	0.016	0.000	0.000	0.000	0.000
55	L	53	LYS	1	0.822	0.914	24.336	0.152	0.152	0.000	0.000	0.000	0.000
56	L	54	ARG	1	0.929	0.969	26.104	0.068	0.068	0.000	0.000	0.000	0.000
57	L	55	PRO	0	-0.009	0.001	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
58	L	56	SER	0	0.004	0.000	30.178	-0.001	-0.001	0.000	0.000	0.000	0.000
59	L	57	GLY	0	0.023	0.013	34.027	0.008	0.008	0.000	0.000	0.000	0.000
60	L	58	VAL	0	-0.056	-0.014	29.420	0.004	0.004	0.000	0.000	0.000	0.000
61	L	59	SER	0	0.045	0.020	32.751	-0.011	-0.011	0.000	0.000	0.000	0.000
62	L	60	ASN	0	0.013	-0.016	32.618	0.001	0.001	0.000	0.000	0.000	0.000
63	L	61	ARG	1	0.781	0.871	33.275	0.005	0.005	0.000	0.000	0.000	0.000
64	L	62	PHE	0	-0.019	0.004	28.189	-0.004	-0.004	0.000	0.000	0.000	0.000
65	L	63	SER	0	-0.023	-0.023	27.597	-0.009	-0.009	0.000	0.000	0.000	0.000
66	L	64	GLY	0	0.023	0.014	23.424	0.010	0.010	0.000	0.000	0.000	0.000
67	L	65	SER	0	-0.021	-0.010	22.001	-0.008	-0.008	0.000	0.000	0.000	0.000
68	L	66	LYS	1	0.826	0.882	13.110	0.713	0.713	0.000	0.000	0.000	0.000
69	L	67	SER	0	-0.022	0.005	18.081	0.032	0.032	0.000	0.000	0.000	0.000
70	L	68	GLY	0	0.025	0.018	15.213	-0.007	-0.007	0.000	0.000	0.000	0.000
71	L	69	ASP	-1	-0.737	-0.874	10.545	-0.812	-0.812	0.000	0.000	0.000	0.000
72	L	70	THR	0	-0.039	0.007	12.355	0.116	0.116	0.000	0.000	0.000	0.000
73	L	71	ALA	0	0.022	0.020	15.289	0.030	0.030	0.000	0.000	0.000	0.000
74	L	72	SER	0	-0.040	-0.044	17.182	0.039	0.039	0.000	0.000	0.000	0.000
75	L	73	LEU	0	-0.007	0.025	20.541	-0.005	-0.005	0.000	0.000	0.000	0.000
76	L	74	THR	0	0.010	0.000	23.145	0.009	0.009	0.000	0.000	0.000	0.000
77	L	75	ILE	0	-0.003	0.014	26.657	0.001	0.001	0.000	0.000	0.000	0.000
78	L	76	SER	0	-0.004	-0.011	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
79	L	77	GLY	0	0.027	0.015	33.191	0.005	0.005	0.000	0.000	0.000	0.000
80	L	78	LEU	0	-0.038	-0.012	30.944	0.005	0.005	0.000	0.000	0.000	0.000
81	L	79	GLN	0	0.008	0.002	35.057	-0.004	-0.004	0.000	0.000	0.000	0.000
82	L	80	ALA	0	0.030	0.006	35.195	0.003	0.003	0.000	0.000	0.000	0.000
83	L	81	GLU	-1	-0.860	-0.929	35.198	0.022	0.022	0.000	0.000	0.000	0.000
84	L	82	ASP	-1	-0.743	-0.831	31.168	0.004	0.004	0.000	0.000	0.000	0.000
85	L	83	GLU	-1	-0.809	-0.876	30.070	0.066	0.066	0.000	0.000	0.000	0.000
86	L	84	ALA	0	-0.056	-0.025	27.924	0.006	0.006	0.000	0.000	0.000	0.000
87	L	85	ASP	-1	-0.885	-0.943	23.166	0.127	0.127	0.000	0.000	0.000	0.000
88	L	86	TYR	0	-0.055	-0.049	22.539	-0.014	-0.014	0.000	0.000	0.000	0.000
89	L	87	HIS	0	0.022	0.008	18.010	0.010	0.010	0.000	0.000	0.000	0.000
90	L	89	SER	0	-0.019	-0.021	14.667	0.049	0.049	0.000	0.000	0.000	0.000
91	L	90	SER	0	0.000	-0.027	10.845	-0.112	-0.112	0.000	0.000	0.000	0.000
92	L	91	TYR	0	0.013	0.030	10.304	0.180	0.180	0.000	0.000	0.000	0.000
93	L	92	THR	0	0.027	0.024	5.789	-0.738	-0.738	0.000	0.000	0.000	0.000
94	L	93	SER	0	-0.009	-0.038	5.946	0.242	0.242	0.000	0.000	0.000	0.000
95	L	94	SER	0	-0.036	-0.007	3.327	-2.629	-1.914	0.011	-0.340	-0.386	0.003
96	L	95	THR	0	0.032	0.021	6.317	-0.648	-0.648	0.000	0.000	0.000	0.000
97	L	95	PRO	0	0.032	0.013	7.158	0.583	0.583	0.000	0.000	0.000	0.000
98	L	95	TYR	0	-0.041	-0.021	9.240	-0.054	-0.054	0.000	0.000	0.000	0.000
99	L	96	VAL	0	-0.031	-0.023	10.800	-0.261	-0.261	0.000	0.000	0.000	0.000
100	L	97	LEU	0	0.005	0.014	6.695	0.122	0.122	0.000	0.000	0.000	0.000
101	L	98	PHE	0	0.009	-0.016	11.419	-0.114	-0.114	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.033	0.021	11.752	0.056	0.056	0.000	0.000	0.000	0.000
103	L	100	GLY	0	-0.053	-0.029	13.393	0.027	0.027	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.005	0.017	14.713	-0.002	-0.002	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.061	-0.052	18.211	-0.001	-0.001	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.816	0.904	20.947	-0.100	-0.100	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.018	-0.007	24.346	-0.009	-0.009	0.000	0.000	0.000	0.000
108	L	105	THR	0	-0.034	-0.016	26.991	0.009	0.009	0.000	0.000	0.000	0.000
109	L	106	VAL	0	0.022	0.005	30.175	-0.009	-0.009	0.000	0.000	0.000	0.000
110	L	106	LEU	0	-0.028	-0.029	33.252	0.005	0.005	0.000	0.000	0.000	0.000
111	L	107	GLY	0	0.002	-0.002	35.820	-0.006	-0.006	0.000	0.000	0.000	0.000
112	L	108	GLN	0	-0.088	-0.046	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
113	L	109	PRO	0	0.017	0.007	39.449	0.000	0.000	0.000	0.000	0.000	0.000
114	L	110	LYS	1	0.855	0.918	36.198	-0.032	-0.032	0.000	0.000	0.000	0.000
115	L	111	ALA	0	-0.041	-0.023	39.083	-0.003	-0.003	0.000	0.000	0.000	0.000
116	L	112	ALA	0	0.054	0.029	38.905	0.004	0.004	0.000	0.000	0.000	0.000
117	L	113	PRO	0	-0.025	-0.003	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
118	L	114	SER	0	0.012	0.015	39.488	-0.004	-0.004	0.000	0.000	0.000	0.000
119	L	115	VAL	0	0.000	-0.005	39.248	0.005	0.005	0.000	0.000	0.000	0.000
120	L	116	THR	0	-0.022	-0.005	41.774	-0.007	-0.007	0.000	0.000	0.000	0.000
121	L	117	LEU	0	-0.028	-0.008	40.630	0.005	0.005	0.000	0.000	0.000	0.000
122	L	118	PHE	0	-0.002	0.003	43.289	-0.005	-0.005	0.000	0.000	0.000	0.000
123	L	119	PRO	0	0.004	0.007	43.793	0.004	0.004	0.000	0.000	0.000	0.000
124	L	120	PRO	0	0.032	0.023	44.020	0.001	0.001	0.000	0.000	0.000	0.000
125	L	121	SER	0	0.023	0.023	45.991	-0.005	-0.005	0.000	0.000	0.000	0.000
126	L	122	SER	0	0.021	-0.007	49.006	0.002	0.002	0.000	0.000	0.000	0.000
127	L	123	GLU	-1	-0.922	-0.960	50.714	0.074	0.074	0.000	0.000	0.000	0.000
128	L	124	GLU	-1	-0.803	-0.889	42.783	0.106	0.106	0.000	0.000	0.000	0.000
129	L	125	LEU	0	-0.020	-0.005	46.830	0.002	0.002	0.000	0.000	0.000	0.000
130	L	126	GLN	0	-0.045	-0.028	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
131	L	127	ALA	0	-0.040	-0.004	47.473	0.000	0.000	0.000	0.000	0.000	0.000
132	L	128	ASN	0	-0.058	-0.033	46.243	0.004	0.004	0.000	0.000	0.000	0.000
133	L	129	LYS	1	0.920	0.950	41.100	-0.112	-0.112	0.000	0.000	0.000	0.000
134	L	130	ALA	0	0.022	0.003	42.127	-0.006	-0.006	0.000	0.000	0.000	0.000
135	L	131	THR	0	-0.021	-0.027	38.513	0.009	0.009	0.000	0.000	0.000	0.000
136	L	132	LEU	0	-0.047	0.001	39.568	-0.006	-0.006	0.000	0.000	0.000	0.000
137	L	133	VAL	0	0.026	0.011	39.159	0.007	0.007	0.000	0.000	0.000	0.000
138	L	134	CYS	0	-0.050	-0.012	37.419	0.000	0.000	0.000	0.000	0.000	0.000
139	L	135	LEU	0	0.001	0.000	37.890	0.007	0.007	0.000	0.000	0.000	0.000
140	L	136	ILE	0	0.013	0.001	34.678	-0.006	-0.006	0.000	0.000	0.000	0.000
141	L	137	SER	0	0.013	-0.019	38.153	0.004	0.004	0.000	0.000	0.000	0.000
142	L	138	ASP	-1	-0.811	-0.901	40.066	0.059	0.059	0.000	0.000	0.000	0.000
143	L	139	PHE	0	0.028	0.036	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
144	L	140	TYR	0	0.039	0.003	34.931	0.002	0.002	0.000	0.000	0.000	0.000
145	L	141	PRO	0	0.087	0.025	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
146	L	142	GLY	0	0.003	0.005	32.511	0.002	0.002	0.000	0.000	0.000	0.000
147	L	143	ALA	0	-0.020	-0.016	28.298	0.011	0.011	0.000	0.000	0.000	0.000
148	L	144	VAL	0	-0.010	0.001	29.798	-0.010	-0.010	0.000	0.000	0.000	0.000
149	L	145	THR	0	-0.010	0.003	27.199	0.013	0.013	0.000	0.000	0.000	0.000
150	L	146	VAL	0	0.016	-0.003	29.878	-0.012	-0.012	0.000	0.000	0.000	0.000
151	L	147	ALA	0	-0.046	-0.021	30.674	0.012	0.012	0.000	0.000	0.000	0.000
152	L	148	TRP	0	0.052	0.016	32.888	-0.013	-0.013	0.000	0.000	0.000	0.000
153	L	149	LYS	1	0.777	0.861	34.903	-0.078	-0.078	0.000	0.000	0.000	0.000
154	L	150	ALA	0	0.069	0.037	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
155	L	151	ASP	-1	-0.767	-0.859	39.665	0.067	0.067	0.000	0.000	0.000	0.000
156	L	152	SER	0	-0.023	-0.014	41.310	-0.003	-0.003	0.000	0.000	0.000	0.000
157	L	153	SER	0	-0.024	0.000	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
158	L	154	PRO	0	-0.019	-0.019	32.675	0.003	0.003	0.000	0.000	0.000	0.000
159	L	155	VAL	0	-0.005	0.006	33.457	0.002	0.002	0.000	0.000	0.000	0.000
160	L	156	LYS	1	0.968	0.964	26.184	-0.179	-0.179	0.000	0.000	0.000	0.000
161	L	157	ALA	0	0.017	0.016	30.027	0.011	0.011	0.000	0.000	0.000	0.000
162	L	158	GLY	0	0.058	0.024	31.517	-0.009	-0.009	0.000	0.000	0.000	0.000
163	L	159	VAL	0	-0.054	-0.012	30.224	-0.007	-0.007	0.000	0.000	0.000	0.000
164	L	160	GLU	-1	-0.873	-0.928	29.252	0.222	0.222	0.000	0.000	0.000	0.000
165	L	161	THR	0	-0.047	-0.028	29.058	-0.019	-0.019	0.000	0.000	0.000	0.000
166	L	162	THR	0	-0.015	0.011	28.909	0.010	0.010	0.000	0.000	0.000	0.000
167	L	163	THR	0	0.021	0.007	25.999	0.003	0.003	0.000	0.000	0.000	0.000
168	L	164	PRO	0	-0.011	-0.005	28.209	-0.009	-0.009	0.000	0.000	0.000	0.000
169	L	165	SER	0	-0.030	-0.002	30.657	0.006	0.006	0.000	0.000	0.000	0.000
170	L	166	LYS	1	0.881	0.931	33.313	-0.079	-0.079	0.000	0.000	0.000	0.000
171	L	167	GLN	0	0.033	0.004	35.857	0.004	0.004	0.000	0.000	0.000	0.000
172	L	168	SER	0	0.031	-0.002	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	169	ASN	0	-0.007	0.007	42.369	0.000	0.000	0.000	0.000	0.000	0.000
174	L	170	ASN	0	-0.005	-0.005	39.383	0.001	0.001	0.000	0.000	0.000	0.000
175	L	171	LYS	1	0.904	1.002	38.444	-0.051	-0.051	0.000	0.000	0.000	0.000
176	L	172	TYR	0	-0.032	-0.018	32.206	0.006	0.006	0.000	0.000	0.000	0.000
177	L	173	ALA	0	0.017	0.008	35.817	-0.004	-0.004	0.000	0.000	0.000	0.000
178	L	174	ALA	0	-0.019	-0.019	32.910	0.007	0.007	0.000	0.000	0.000	0.000
179	L	175	SER	0	-0.006	0.003	33.974	-0.007	-0.007	0.000	0.000	0.000	0.000
180	L	176	SER	0	-0.003	-0.013	32.454	0.008	0.008	0.000	0.000	0.000	0.000
181	L	177	TYR	0	0.014	-0.001	34.135	-0.012	-0.012	0.000	0.000	0.000	0.000
182	L	178	LEU	0	-0.020	0.001	34.413	0.008	0.008	0.000	0.000	0.000	0.000
183	L	179	SER	0	-0.008	0.000	35.208	-0.007	-0.007	0.000	0.000	0.000	0.000
184	L	180	LEU	0	-0.027	-0.016	36.842	0.003	0.003	0.000	0.000	0.000	0.000
185	L	181	THR	0	-0.023	-0.041	39.588	0.000	0.000	0.000	0.000	0.000	0.000
186	L	182	PRO	0	0.032	0.005	42.365	-0.003	-0.003	0.000	0.000	0.000	0.000
187	L	183	GLU	-1	-0.792	-0.883	45.486	0.086	0.086	0.000	0.000	0.000	0.000
188	L	184	GLN	0	0.031	0.044	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
189	L	185	TRP	0	0.051	0.016	43.254	-0.002	-0.002	0.000	0.000	0.000	0.000
190	L	186	LYS	1	0.836	0.905	44.922	-0.083	-0.083	0.000	0.000	0.000	0.000
191	L	187	SER	0	-0.048	-0.027	45.140	-0.004	-0.004	0.000	0.000	0.000	0.000
192	L	188	HIS	0	-0.087	-0.036	41.849	0.003	0.003	0.000	0.000	0.000	0.000
193	L	189	ARG	1	0.833	0.887	45.717	-0.062	-0.062	0.000	0.000	0.000	0.000
194	L	190	SER	0	-0.016	-0.013	44.840	-0.003	-0.003	0.000	0.000	0.000	0.000
195	L	191	TYR	0	0.012	0.004	38.962	0.005	0.005	0.000	0.000	0.000	0.000
196	L	192	SER	0	0.018	0.020	40.258	-0.005	-0.005	0.000	0.000	0.000	0.000
197	L	194	GLN	0	0.033	0.028	34.635	-0.009	-0.009	0.000	0.000	0.000	0.000
198	L	195	VAL	0	0.013	0.002	34.484	0.009	0.009	0.000	0.000	0.000	0.000
199	L	196	THR	0	-0.014	-0.022	31.901	-0.010	-0.010	0.000	0.000	0.000	0.000
200	L	197	HIS	0	0.001	-0.016	32.712	0.005	0.005	0.000	0.000	0.000	0.000
201	L	198	GLU	-1	-0.845	-0.909	32.824	0.041	0.041	0.000	0.000	0.000	0.000
202	L	199	GLY	0	0.004	0.008	33.014	-0.007	-0.007	0.000	0.000	0.000	0.000
203	L	200	SER	0	-0.035	-0.007	34.168	-0.006	-0.006	0.000	0.000	0.000	0.000
204	L	201	THR	0	-0.013	-0.019	35.530	0.007	0.007	0.000	0.000	0.000	0.000
205	L	202	VAL	0	-0.025	-0.003	37.861	-0.006	-0.006	0.000	0.000	0.000	0.000
206	L	203	GLU	-1	-0.809	-0.894	39.080	0.083	0.083	0.000	0.000	0.000	0.000
207	L	204	LYS	1	0.835	0.920	41.004	-0.067	-0.067	0.000	0.000	0.000	0.000
208	L	205	THR	0	0.029	-0.012	42.202	0.004	0.004	0.000	0.000	0.000	0.000
209	L	206	VAL	0	-0.022	-0.006	44.046	-0.003	-0.003	0.000	0.000	0.000	0.000
210	L	207	ALA	0	0.051	0.013	46.073	0.002	0.002	0.000	0.000	0.000	0.000
211	L	208	PRO	0	0.004	0.011	47.708	-0.001	-0.001	0.000	0.000	0.000	0.000
212	L	209	THR	0	-0.023	0.004	50.471	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:GLN)