FMO DATABASE

FMODB ID: Z695N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2019724.776483
FMO2-HF: Nuclear repulsion	1940661.563214
FMO2-HF: Total energy	-79063.213269
FMO2-MP2: Total energy	-79295.087075

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.
-0.938	1.873	-0.034	-1.49	-1.287	0.001

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 : -0.022 / 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	L	3	ALA	0	0.056	0.017	3.802	-0.793	1.908	-0.033	-1.488	-1.180	0.001
4	L	4	LEU	0	-0.029	0.007	6.741	-0.208	-0.208	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.017	-0.007	9.668	0.261	0.261	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.014	-0.011	12.084	-0.117	-0.117	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.011	0.012	15.845	0.059	0.059	0.000	0.000	0.000	0.000
8	L	8	ALA	0	0.083	0.049	18.368	-0.012	-0.012	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.014	-0.008	19.687	-0.009	-0.009	0.000	0.000	0.000	0.000
10	L	11	VAL	0	-0.028	-0.005	22.856	-0.008	-0.008	0.000	0.000	0.000	0.000
11	L	12	SER	0	0.023	0.006	25.487	0.004	0.004	0.000	0.000	0.000	0.000
12	L	13	GLY	0	0.014	0.010	29.289	-0.009	-0.009	0.000	0.000	0.000	0.000
13	L	14	SER	0	-0.006	-0.001	32.036	0.009	0.009	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.019	-0.004	35.781	-0.005	-0.005	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.014	0.008	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.015	0.003	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
17	L	18	SER	0	0.006	-0.006	31.291	0.003	0.003	0.000	0.000	0.000	0.000
18	L	19	ILE	0	-0.031	-0.005	26.763	0.002	0.002	0.000	0.000	0.000	0.000
19	L	20	THR	0	0.034	0.002	22.862	-0.006	-0.006	0.000	0.000	0.000	0.000
20	L	21	ILE	0	-0.024	0.017	19.811	0.015	0.015	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.044	0.019	17.282	-0.022	-0.022	0.000	0.000	0.000	0.000
22	L	23	CYS	0	-0.072	-0.040	14.511	0.042	0.042	0.000	0.000	0.000	0.000
23	L	24	THR	0	0.034	0.031	10.641	-0.046	-0.046	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.004	-0.010	8.501	0.208	0.208	0.000	0.000	0.000	0.000
25	L	26	THR	0	-0.083	-0.055	8.487	-0.199	-0.199	0.000	0.000	0.000	0.000
26	L	27	SER	0	-0.016	-0.016	8.993	-0.190	-0.190	0.000	0.000	0.000	0.000
27	L	27	THR	0	0.067	0.021	9.619	0.169	0.169	0.000	0.000	0.000	0.000
28	L	27	ASP	-1	-0.886	-0.918	9.237	-1.796	-1.796	0.000	0.000	0.000	0.000
29	L	27	VAL	0	0.054	0.005	11.996	0.164	0.164	0.000	0.000	0.000	0.000
30	L	28	ASN	0	-0.037	-0.031	14.905	0.122	0.122	0.000	0.000	0.000	0.000
31	L	29	GLY	0	0.021	0.013	13.228	0.093	0.093	0.000	0.000	0.000	0.000
32	L	30	TYR	0	-0.042	0.009	14.083	0.034	0.034	0.000	0.000	0.000	0.000
33	L	31	ASN	0	0.034	-0.008	15.033	0.035	0.035	0.000	0.000	0.000	0.000
34	L	32	TYR	0	-0.015	0.009	14.702	0.058	0.058	0.000	0.000	0.000	0.000
35	L	33	VAL	0	0.025	0.003	14.930	-0.026	-0.026	0.000	0.000	0.000	0.000
36	L	34	SER	0	-0.010	-0.019	17.074	0.029	0.029	0.000	0.000	0.000	0.000
37	L	35	TRP	0	0.020	0.012	18.838	0.024	0.024	0.000	0.000	0.000	0.000
38	L	36	TYR	0	-0.009	-0.008	19.524	-0.002	-0.002	0.000	0.000	0.000	0.000
39	L	37	GLN	0	0.028	0.016	23.189	0.005	0.005	0.000	0.000	0.000	0.000
40	L	38	GLN	0	0.025	-0.006	23.615	0.014	0.014	0.000	0.000	0.000	0.000
41	L	39	TYR	0	0.009	0.013	26.585	0.005	0.005	0.000	0.000	0.000	0.000
42	L	40	ALA	0	0.071	0.022	28.888	0.009	0.009	0.000	0.000	0.000	0.000
43	L	41	GLY	0	-0.012	-0.006	29.043	-0.010	-0.010	0.000	0.000	0.000	0.000
44	L	42	LYS	1	0.880	0.947	29.916	-0.113	-0.113	0.000	0.000	0.000	0.000
45	L	43	ALA	0	0.038	0.026	27.496	0.015	0.015	0.000	0.000	0.000	0.000
46	L	44	PRO	0	0.002	-0.006	23.370	-0.013	-0.013	0.000	0.000	0.000	0.000
47	L	45	LYS	1	0.915	0.969	25.854	-0.059	-0.059	0.000	0.000	0.000	0.000
48	L	46	LEU	0	-0.005	0.011	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
49	L	47	ILE	0	-0.035	-0.026	25.129	-0.008	-0.008	0.000	0.000	0.000	0.000
50	L	48	ILE	0	-0.006	-0.011	22.354	-0.013	-0.013	0.000	0.000	0.000	0.000
51	L	49	PHE	0	0.035	0.019	21.611	0.015	0.015	0.000	0.000	0.000	0.000
52	L	50	ASP	-1	-0.796	-0.879	20.578	-0.137	-0.137	0.000	0.000	0.000	0.000
53	L	51	VAL	0	-0.028	-0.006	18.338	-0.012	-0.012	0.000	0.000	0.000	0.000
54	L	52	SER	0	-0.083	-0.053	20.777	0.021	0.021	0.000	0.000	0.000	0.000
55	L	53	LYS	1	0.850	0.930	24.511	0.139	0.139	0.000	0.000	0.000	0.000
56	L	54	ARG	1	0.950	0.976	26.363	0.052	0.052	0.000	0.000	0.000	0.000
57	L	55	PRO	0	-0.022	0.011	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
58	L	56	SER	0	0.025	0.007	30.437	0.000	0.000	0.000	0.000	0.000	0.000
59	L	57	GLY	0	0.005	-0.003	34.229	0.007	0.007	0.000	0.000	0.000	0.000
60	L	58	VAL	0	-0.055	-0.014	29.511	0.006	0.006	0.000	0.000	0.000	0.000
61	L	59	SER	0	0.053	0.023	32.892	-0.011	-0.011	0.000	0.000	0.000	0.000
62	L	60	ASN	0	-0.021	-0.019	32.492	0.002	0.002	0.000	0.000	0.000	0.000
63	L	61	ARG	1	0.814	0.874	33.177	-0.020	-0.020	0.000	0.000	0.000	0.000
64	L	62	PHE	0	-0.033	-0.011	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
65	L	63	SER	0	-0.018	-0.016	27.724	-0.010	-0.010	0.000	0.000	0.000	0.000
66	L	64	GLY	0	0.033	0.018	23.594	0.011	0.011	0.000	0.000	0.000	0.000
67	L	65	SER	0	-0.013	-0.007	22.394	-0.016	-0.016	0.000	0.000	0.000	0.000
68	L	66	LYS	1	0.838	0.893	13.500	0.635	0.635	0.000	0.000	0.000	0.000
69	L	67	SER	0	-0.010	0.013	18.223	0.019	0.019	0.000	0.000	0.000	0.000
70	L	68	GLY	0	0.013	0.016	15.591	0.010	0.010	0.000	0.000	0.000	0.000
71	L	69	ASP	-1	-0.770	-0.897	10.750	-0.675	-0.675	0.000	0.000	0.000	0.000
72	L	70	THR	0	-0.023	0.013	12.769	0.119	0.119	0.000	0.000	0.000	0.000
73	L	71	ALA	0	0.007	0.014	15.173	0.001	0.001	0.000	0.000	0.000	0.000
74	L	72	SER	0	-0.031	-0.036	17.375	0.055	0.055	0.000	0.000	0.000	0.000
75	L	73	LEU	0	-0.015	0.012	20.621	-0.011	-0.011	0.000	0.000	0.000	0.000
76	L	74	THR	0	-0.027	-0.031	23.261	0.004	0.004	0.000	0.000	0.000	0.000
77	L	75	ILE	0	-0.003	0.004	26.741	-0.001	-0.001	0.000	0.000	0.000	0.000
78	L	76	SER	0	0.010	0.005	29.721	0.002	0.002	0.000	0.000	0.000	0.000
79	L	77	GLY	0	0.021	0.011	33.158	0.005	0.005	0.000	0.000	0.000	0.000
80	L	78	LEU	0	-0.033	-0.009	30.560	0.005	0.005	0.000	0.000	0.000	0.000
81	L	79	GLN	0	0.010	-0.010	34.633	-0.006	-0.006	0.000	0.000	0.000	0.000
82	L	80	ALA	0	0.035	0.003	34.922	0.005	0.005	0.000	0.000	0.000	0.000
83	L	81	GLU	-1	-0.896	-0.938	35.165	0.043	0.043	0.000	0.000	0.000	0.000
84	L	82	ASP	-1	-0.736	-0.831	31.179	0.033	0.033	0.000	0.000	0.000	0.000
85	L	83	GLU	-1	-0.841	-0.877	30.085	0.105	0.105	0.000	0.000	0.000	0.000
86	L	84	ALA	0	-0.055	-0.035	27.978	0.003	0.003	0.000	0.000	0.000	0.000
87	L	85	ASP	-1	-0.884	-0.940	22.985	0.186	0.186	0.000	0.000	0.000	0.000
88	L	86	TYR	0	-0.042	-0.053	22.576	-0.022	-0.022	0.000	0.000	0.000	0.000
89	L	87	HIS	0	0.026	0.025	18.154	0.030	0.030	0.000	0.000	0.000	0.000
90	L	89	SER	0	-0.013	-0.013	15.121	0.048	0.048	0.000	0.000	0.000	0.000
91	L	90	SER	0	0.013	-0.019	11.112	-0.105	-0.105	0.000	0.000	0.000	0.000
92	L	91	TYR	0	0.001	0.027	10.726	0.166	0.166	0.000	0.000	0.000	0.000
93	L	92	THR	0	-0.009	-0.004	5.674	-0.465	-0.465	0.000	0.000	0.000	0.000
94	L	93	SER	0	0.036	0.011	6.403	0.332	0.332	0.000	0.000	0.000	0.000
95	L	94	SER	0	-0.034	-0.008	4.983	1.109	1.219	-0.001	-0.002	-0.107	0.000
96	L	95	THR	0	0.030	0.032	7.252	-0.281	-0.281	0.000	0.000	0.000	0.000
97	L	95	PRO	0	0.023	0.003	7.878	0.398	0.398	0.000	0.000	0.000	0.000
98	L	95	TYR	0	-0.035	-0.024	9.864	-0.051	-0.051	0.000	0.000	0.000	0.000
99	L	96	VAL	0	-0.018	-0.010	11.070	-0.212	-0.212	0.000	0.000	0.000	0.000
100	L	97	LEU	0	-0.008	0.002	7.242	0.111	0.111	0.000	0.000	0.000	0.000
101	L	98	PHE	0	0.011	-0.013	11.967	-0.129	-0.129	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.019	0.017	12.311	0.097	0.097	0.000	0.000	0.000	0.000
103	L	100	GLY	0	-0.032	-0.015	13.690	0.025	0.025	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.014	0.011	15.086	-0.023	-0.023	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.101	-0.065	18.430	0.007	0.007	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.850	0.923	20.894	-0.152	-0.152	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.042	-0.024	24.300	-0.007	-0.007	0.000	0.000	0.000	0.000
108	L	105	THR	0	-0.023	-0.025	26.982	0.003	0.003	0.000	0.000	0.000	0.000
109	L	106	VAL	0	0.012	-0.002	30.227	-0.009	-0.009	0.000	0.000	0.000	0.000
110	L	106	LEU	0	-0.025	-0.026	33.142	0.003	0.003	0.000	0.000	0.000	0.000
111	L	107	GLY	0	0.013	0.016	35.675	-0.007	-0.007	0.000	0.000	0.000	0.000
112	L	108	GLN	0	-0.093	-0.044	38.567	-0.005	-0.005	0.000	0.000	0.000	0.000
113	L	109	PRO	0	0.012	0.004	39.290	0.001	0.001	0.000	0.000	0.000	0.000
114	L	110	LYS	1	0.852	0.920	35.770	-0.063	-0.063	0.000	0.000	0.000	0.000
115	L	111	ALA	0	-0.045	-0.026	38.782	-0.004	-0.004	0.000	0.000	0.000	0.000
116	L	112	ALA	0	0.035	0.018	38.868	0.006	0.006	0.000	0.000	0.000	0.000
117	L	113	PRO	0	-0.005	0.004	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
118	L	114	SER	0	-0.009	0.007	39.699	-0.005	-0.005	0.000	0.000	0.000	0.000
119	L	115	VAL	0	0.010	-0.008	39.392	0.005	0.005	0.000	0.000	0.000	0.000
120	L	116	THR	0	-0.011	0.006	41.990	-0.008	-0.008	0.000	0.000	0.000	0.000
121	L	117	LEU	0	-0.039	-0.014	40.604	0.006	0.006	0.000	0.000	0.000	0.000
122	L	118	PHE	0	0.007	0.002	43.207	-0.006	-0.006	0.000	0.000	0.000	0.000
123	L	119	PRO	0	-0.003	0.004	43.686	0.005	0.005	0.000	0.000	0.000	0.000
124	L	120	PRO	0	0.038	0.029	43.797	0.000	0.000	0.000	0.000	0.000	0.000
125	L	121	SER	0	0.012	0.016	45.775	-0.005	-0.005	0.000	0.000	0.000	0.000
126	L	122	SER	0	0.050	0.007	48.817	0.002	0.002	0.000	0.000	0.000	0.000
127	L	123	GLU	-1	-0.933	-0.963	50.749	0.082	0.082	0.000	0.000	0.000	0.000
128	L	124	GLU	-1	-0.798	-0.884	42.730	0.118	0.118	0.000	0.000	0.000	0.000
129	L	125	LEU	0	-0.001	0.000	46.550	0.002	0.002	0.000	0.000	0.000	0.000
130	L	126	GLN	0	-0.076	-0.040	48.363	0.000	0.000	0.000	0.000	0.000	0.000
131	L	127	ALA	0	-0.027	0.001	47.528	-0.001	-0.001	0.000	0.000	0.000	0.000
132	L	128	ASN	0	-0.084	-0.055	45.881	0.003	0.003	0.000	0.000	0.000	0.000
133	L	129	LYS	1	0.930	0.956	40.557	-0.126	-0.126	0.000	0.000	0.000	0.000
134	L	130	ALA	0	0.004	-0.002	42.081	-0.006	-0.006	0.000	0.000	0.000	0.000
135	L	131	THR	0	-0.007	-0.025	38.635	0.010	0.010	0.000	0.000	0.000	0.000
136	L	132	LEU	0	-0.060	-0.001	39.467	-0.007	-0.007	0.000	0.000	0.000	0.000
137	L	133	VAL	0	0.022	0.001	39.036	0.008	0.008	0.000	0.000	0.000	0.000
138	L	134	CYS	0	-0.060	0.003	37.245	0.001	0.001	0.000	0.000	0.000	0.000
139	L	135	LEU	0	0.006	-0.002	37.873	0.007	0.007	0.000	0.000	0.000	0.000
140	L	136	ILE	0	0.009	-0.001	34.575	-0.006	-0.006	0.000	0.000	0.000	0.000
141	L	137	SER	0	-0.002	-0.025	38.295	0.004	0.004	0.000	0.000	0.000	0.000
142	L	138	ASP	-1	-0.807	-0.888	39.969	0.078	0.078	0.000	0.000	0.000	0.000
143	L	139	PHE	0	0.007	0.021	33.112	-0.004	-0.004	0.000	0.000	0.000	0.000
144	L	140	TYR	0	0.058	0.019	35.027	0.003	0.003	0.000	0.000	0.000	0.000
145	L	141	PRO	0	0.096	0.024	32.119	-0.006	-0.006	0.000	0.000	0.000	0.000
146	L	142	GLY	0	0.002	0.004	32.437	0.001	0.001	0.000	0.000	0.000	0.000
147	L	143	ALA	0	-0.024	-0.019	28.479	0.013	0.013	0.000	0.000	0.000	0.000
148	L	144	VAL	0	-0.006	0.003	29.715	-0.012	-0.012	0.000	0.000	0.000	0.000
149	L	145	THR	0	-0.012	-0.002	27.109	0.015	0.015	0.000	0.000	0.000	0.000
150	L	146	VAL	0	0.005	-0.003	29.741	-0.014	-0.014	0.000	0.000	0.000	0.000
151	L	147	ALA	0	-0.042	-0.011	30.619	0.013	0.013	0.000	0.000	0.000	0.000
152	L	148	TRP	0	0.060	0.012	32.709	-0.015	-0.015	0.000	0.000	0.000	0.000
153	L	149	LYS	1	0.786	0.859	34.802	-0.098	-0.098	0.000	0.000	0.000	0.000
154	L	150	ALA	0	0.076	0.049	37.490	-0.003	-0.003	0.000	0.000	0.000	0.000
155	L	151	ASP	-1	-0.802	-0.900	39.732	0.082	0.082	0.000	0.000	0.000	0.000
156	L	152	SER	0	-0.028	-0.021	40.500	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	153	SER	0	-0.038	-0.006	36.721	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	154	PRO	0	-0.013	-0.013	32.272	0.003	0.003	0.000	0.000	0.000	0.000
159	L	155	VAL	0	0.022	0.019	33.364	0.001	0.001	0.000	0.000	0.000	0.000
160	L	156	LYS	1	0.960	0.963	25.554	-0.218	-0.218	0.000	0.000	0.000	0.000
161	L	157	ALA	0	-0.014	0.007	29.640	0.013	0.013	0.000	0.000	0.000	0.000
162	L	158	GLY	0	0.070	0.033	30.901	-0.010	-0.010	0.000	0.000	0.000	0.000
163	L	159	VAL	0	-0.028	-0.003	30.106	-0.011	-0.011	0.000	0.000	0.000	0.000
164	L	160	GLU	-1	-0.891	-0.931	28.983	0.253	0.253	0.000	0.000	0.000	0.000
165	L	161	THR	0	-0.021	-0.013	28.995	-0.022	-0.022	0.000	0.000	0.000	0.000
166	L	162	THR	0	-0.001	0.018	28.692	0.012	0.012	0.000	0.000	0.000	0.000
167	L	163	THR	0	0.023	0.014	25.850	0.002	0.002	0.000	0.000	0.000	0.000
168	L	164	PRO	0	-0.021	-0.020	28.340	-0.010	-0.010	0.000	0.000	0.000	0.000
169	L	165	SER	0	-0.021	-0.003	30.694	0.005	0.005	0.000	0.000	0.000	0.000
170	L	166	LYS	1	0.867	0.920	33.311	-0.101	-0.101	0.000	0.000	0.000	0.000
171	L	167	GLN	0	0.034	0.009	35.967	0.004	0.004	0.000	0.000	0.000	0.000
172	L	168	SER	0	0.044	0.000	39.612	0.000	0.000	0.000	0.000	0.000	0.000
173	L	169	ASN	0	-0.045	-0.019	42.383	0.001	0.001	0.000	0.000	0.000	0.000
174	L	170	ASN	0	-0.003	0.003	39.604	0.001	0.001	0.000	0.000	0.000	0.000
175	L	171	LYS	1	0.958	1.029	38.621	-0.070	-0.070	0.000	0.000	0.000	0.000
176	L	172	TYR	0	-0.050	-0.036	32.426	0.006	0.006	0.000	0.000	0.000	0.000
177	L	173	ALA	0	0.041	0.024	35.878	-0.005	-0.005	0.000	0.000	0.000	0.000
178	L	174	ALA	0	-0.023	-0.020	32.827	0.009	0.009	0.000	0.000	0.000	0.000
179	L	175	SER	0	-0.001	0.004	33.897	-0.009	-0.009	0.000	0.000	0.000	0.000
180	L	176	SER	0	-0.007	-0.015	32.317	0.009	0.009	0.000	0.000	0.000	0.000
181	L	177	TYR	0	0.015	0.002	33.947	-0.015	-0.015	0.000	0.000	0.000	0.000
182	L	178	LEU	0	0.004	0.011	34.218	0.010	0.010	0.000	0.000	0.000	0.000
183	L	179	SER	0	-0.030	-0.017	35.455	-0.008	-0.008	0.000	0.000	0.000	0.000
184	L	180	LEU	0	-0.033	-0.015	36.902	0.003	0.003	0.000	0.000	0.000	0.000
185	L	181	THR	0	-0.019	-0.034	39.566	0.000	0.000	0.000	0.000	0.000	0.000
186	L	182	PRO	0	0.031	0.007	42.274	-0.003	-0.003	0.000	0.000	0.000	0.000
187	L	183	GLU	-1	-0.838	-0.916	44.835	0.099	0.099	0.000	0.000	0.000	0.000
188	L	184	GLN	0	0.032	0.047	37.917	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	185	TRP	0	0.034	0.003	43.325	-0.002	-0.002	0.000	0.000	0.000	0.000
190	L	186	LYS	1	0.906	0.945	44.816	-0.090	-0.090	0.000	0.000	0.000	0.000
191	L	187	SER	0	-0.039	-0.026	44.807	-0.004	-0.004	0.000	0.000	0.000	0.000
192	L	188	HIS	0	-0.117	-0.038	41.185	0.003	0.003	0.000	0.000	0.000	0.000
193	L	189	ARG	1	0.901	0.921	44.869	-0.076	-0.076	0.000	0.000	0.000	0.000
194	L	190	SER	0	0.000	-0.005	44.761	-0.003	-0.003	0.000	0.000	0.000	0.000
195	L	191	TYR	0	-0.012	0.009	38.714	0.005	0.005	0.000	0.000	0.000	0.000
196	L	192	SER	0	0.031	0.016	39.841	-0.006	-0.006	0.000	0.000	0.000	0.000
197	L	194	GLN	0	0.026	0.009	34.130	-0.012	-0.012	0.000	0.000	0.000	0.000
198	L	195	VAL	0	0.022	0.007	34.497	0.010	0.010	0.000	0.000	0.000	0.000
199	L	196	THR	0	-0.021	-0.017	31.641	-0.012	-0.012	0.000	0.000	0.000	0.000
200	L	197	HIS	0	-0.022	-0.028	32.651	0.006	0.006	0.000	0.000	0.000	0.000
201	L	198	GLU	-1	-0.845	-0.916	32.219	0.075	0.075	0.000	0.000	0.000	0.000
202	L	199	GLY	0	-0.005	-0.004	32.568	-0.008	-0.008	0.000	0.000	0.000	0.000
203	L	200	SER	0	-0.013	0.011	33.840	-0.007	-0.007	0.000	0.000	0.000	0.000
204	L	201	THR	0	-0.010	-0.017	35.196	0.005	0.005	0.000	0.000	0.000	0.000
205	L	202	VAL	0	-0.010	0.013	37.665	-0.007	-0.007	0.000	0.000	0.000	0.000
206	L	203	GLU	-1	-0.823	-0.905	39.149	0.104	0.104	0.000	0.000	0.000	0.000
207	L	204	LYS	1	0.835	0.923	40.829	-0.085	-0.085	0.000	0.000	0.000	0.000
208	L	205	THR	0	0.027	-0.008	42.262	0.004	0.004	0.000	0.000	0.000	0.000
209	L	206	VAL	0	-0.032	-0.009	44.028	-0.003	-0.003	0.000	0.000	0.000	0.000
210	L	207	ALA	0	0.042	0.002	46.075	0.003	0.003	0.000	0.000	0.000	0.000
211	L	208	PRO	0	-0.010	0.007	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
212	L	209	THR	0	-0.010	0.012	50.296	-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)