FMO DATABASE

FMODB ID: 6N5VZ

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	OptH
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	-2018346.293958
FMO2-HF: Nuclear repulsion	1939283.818681
FMO2-HF: Total energy	-79062.475277
FMO2-MP2: Total energy	-79294.374158

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.
0.351	3.04	-0.035	-1.396	-1.257	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 : -0.002 / q_NPA : -0.013

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	0.042	0.008	3.802	0.315	2.857	-0.034	-1.388	-1.119	0.001
4	L	4	LEU	0	-0.028	0.009	6.467	-0.608	-0.608	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.009	-0.001	8.924	0.177	0.177	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.019	0.002	11.349	-0.018	-0.018	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.026	0.004	15.113	0.041	0.041	0.000	0.000	0.000	0.000
8	L	8	ALA	0	0.095	0.043	17.542	0.030	0.030	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.063	-0.030	18.909	0.020	0.020	0.000	0.000	0.000	0.000
10	L	11	VAL	0	0.008	0.017	22.088	-0.028	-0.028	0.000	0.000	0.000	0.000
11	L	12	SER	0	0.050	0.009	24.678	0.022	0.022	0.000	0.000	0.000	0.000
12	L	13	GLY	0	-0.006	0.003	28.478	-0.016	-0.016	0.000	0.000	0.000	0.000
13	L	14	SER	0	-0.007	0.003	31.242	0.012	0.012	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.042	0.008	34.996	-0.005	-0.005	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.011	0.010	36.847	-0.005	-0.005	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.018	-0.006	32.728	-0.002	-0.002	0.000	0.000	0.000	0.000
17	L	18	SER	0	0.002	-0.003	30.760	0.008	0.008	0.000	0.000	0.000	0.000
18	L	19	ILE	0	-0.027	-0.010	25.957	-0.008	-0.008	0.000	0.000	0.000	0.000
19	L	20	THR	0	0.019	-0.005	22.390	0.004	0.004	0.000	0.000	0.000	0.000
20	L	21	ILE	0	-0.030	0.013	19.119	-0.007	-0.007	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.013	0.005	17.237	0.013	0.013	0.000	0.000	0.000	0.000
22	L	23	CYS	0	-0.044	-0.024	14.247	0.057	0.057	0.000	0.000	0.000	0.000
23	L	24	THR	0	0.003	0.016	10.890	0.029	0.029	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.037	0.005	8.521	0.125	0.125	0.000	0.000	0.000	0.000
25	L	26	THR	0	-0.089	-0.048	8.406	0.075	0.075	0.000	0.000	0.000	0.000
26	L	27	SER	0	0.022	0.014	8.933	-0.275	-0.275	0.000	0.000	0.000	0.000
27	L	27	THR	0	0.036	0.005	9.593	0.102	0.102	0.000	0.000	0.000	0.000
28	L	27	ASP	-1	-0.884	-0.924	9.753	-0.587	-0.587	0.000	0.000	0.000	0.000
29	L	27	VAL	0	0.039	-0.005	11.978	0.115	0.115	0.000	0.000	0.000	0.000
30	L	28	ASN	0	-0.040	-0.035	14.928	0.052	0.052	0.000	0.000	0.000	0.000
31	L	29	GLY	0	0.025	0.016	13.169	0.095	0.095	0.000	0.000	0.000	0.000
32	L	30	TYR	0	-0.037	0.005	14.013	0.010	0.010	0.000	0.000	0.000	0.000
33	L	31	ASN	0	0.025	-0.009	14.979	-0.015	-0.015	0.000	0.000	0.000	0.000
34	L	32	TYR	0	-0.005	0.021	14.591	0.026	0.026	0.000	0.000	0.000	0.000
35	L	33	VAL	0	0.023	0.004	14.888	0.002	0.002	0.000	0.000	0.000	0.000
36	L	34	SER	0	-0.019	-0.024	16.979	0.013	0.013	0.000	0.000	0.000	0.000
37	L	35	TRP	0	0.044	0.021	18.407	0.012	0.012	0.000	0.000	0.000	0.000
38	L	36	TYR	0	-0.004	-0.008	19.469	-0.001	-0.001	0.000	0.000	0.000	0.000
39	L	37	GLN	0	-0.014	-0.007	23.047	-0.001	-0.001	0.000	0.000	0.000	0.000
40	L	38	GLN	0	0.017	-0.001	23.725	0.025	0.025	0.000	0.000	0.000	0.000
41	L	39	TYR	0	0.018	0.019	26.562	-0.002	-0.002	0.000	0.000	0.000	0.000
42	L	40	ALA	0	0.052	0.012	28.852	0.017	0.017	0.000	0.000	0.000	0.000
43	L	41	GLY	0	-0.006	-0.002	29.131	-0.010	-0.010	0.000	0.000	0.000	0.000
44	L	42	LYS	1	0.884	0.950	30.036	-0.152	-0.152	0.000	0.000	0.000	0.000
45	L	43	ALA	0	0.031	0.014	27.873	0.016	0.016	0.000	0.000	0.000	0.000
46	L	44	PRO	0	0.000	-0.008	23.713	-0.022	-0.022	0.000	0.000	0.000	0.000
47	L	45	LYS	1	0.989	1.006	26.105	-0.116	-0.116	0.000	0.000	0.000	0.000
48	L	46	LEU	0	-0.012	0.010	22.930	-0.011	-0.011	0.000	0.000	0.000	0.000
49	L	47	ILE	0	-0.036	-0.030	25.023	-0.017	-0.017	0.000	0.000	0.000	0.000
50	L	48	ILE	0	-0.012	-0.010	22.301	-0.023	-0.023	0.000	0.000	0.000	0.000
51	L	49	PHE	0	0.026	0.015	21.507	0.029	0.029	0.000	0.000	0.000	0.000
52	L	50	ASP	-1	-0.824	-0.913	20.530	0.065	0.065	0.000	0.000	0.000	0.000
53	L	51	VAL	0	-0.027	-0.006	18.366	-0.035	-0.035	0.000	0.000	0.000	0.000
54	L	52	SER	0	-0.088	-0.060	20.694	-0.008	-0.008	0.000	0.000	0.000	0.000
55	L	53	LYS	1	0.886	0.967	24.427	-0.037	-0.037	0.000	0.000	0.000	0.000
56	L	54	ARG	1	0.960	0.980	26.267	0.000	0.000	0.000	0.000	0.000	0.000
57	L	55	PRO	0	-0.005	0.017	27.431	-0.003	-0.003	0.000	0.000	0.000	0.000
58	L	56	SER	0	0.023	0.004	30.332	-0.008	-0.008	0.000	0.000	0.000	0.000
59	L	57	GLY	0	0.006	-0.001	34.120	0.010	0.010	0.000	0.000	0.000	0.000
60	L	58	VAL	0	-0.056	-0.016	29.474	-0.001	-0.001	0.000	0.000	0.000	0.000
61	L	59	SER	0	0.042	0.024	32.786	-0.011	-0.011	0.000	0.000	0.000	0.000
62	L	60	ASN	0	-0.028	-0.020	32.395	-0.003	-0.003	0.000	0.000	0.000	0.000
63	L	61	ARG	1	0.834	0.893	33.090	-0.024	-0.024	0.000	0.000	0.000	0.000
64	L	62	PHE	0	-0.021	-0.001	27.625	-0.008	-0.008	0.000	0.000	0.000	0.000
65	L	63	SER	0	-0.016	-0.016	27.638	-0.001	-0.001	0.000	0.000	0.000	0.000
66	L	64	GLY	0	0.035	0.019	23.509	0.001	0.001	0.000	0.000	0.000	0.000
67	L	65	SER	0	-0.002	-0.003	22.325	-0.012	-0.012	0.000	0.000	0.000	0.000
68	L	66	LYS	1	0.841	0.899	13.416	0.398	0.398	0.000	0.000	0.000	0.000
69	L	67	SER	0	-0.018	0.008	18.172	0.028	0.028	0.000	0.000	0.000	0.000
70	L	68	GLY	0	0.017	0.022	15.577	-0.032	-0.032	0.000	0.000	0.000	0.000
71	L	69	ASP	-1	-0.809	-0.912	10.672	-1.100	-1.100	0.000	0.000	0.000	0.000
72	L	70	THR	0	-0.008	0.006	12.730	0.076	0.076	0.000	0.000	0.000	0.000
73	L	71	ALA	0	0.005	0.014	15.193	0.045	0.045	0.000	0.000	0.000	0.000
74	L	72	SER	0	-0.029	-0.039	17.303	-0.001	-0.001	0.000	0.000	0.000	0.000
75	L	73	LEU	0	-0.016	0.012	20.487	0.016	0.016	0.000	0.000	0.000	0.000
76	L	74	THR	0	-0.014	-0.017	23.028	-0.015	-0.015	0.000	0.000	0.000	0.000
77	L	75	ILE	0	-0.005	0.003	26.430	0.012	0.012	0.000	0.000	0.000	0.000
78	L	76	SER	0	0.011	0.007	29.296	-0.004	-0.004	0.000	0.000	0.000	0.000
79	L	77	GLY	0	0.020	0.004	32.735	0.010	0.010	0.000	0.000	0.000	0.000
80	L	78	LEU	0	-0.041	-0.014	29.905	0.008	0.008	0.000	0.000	0.000	0.000
81	L	79	GLN	0	0.039	0.011	33.980	0.004	0.004	0.000	0.000	0.000	0.000
82	L	80	ALA	0	0.035	0.006	34.303	0.003	0.003	0.000	0.000	0.000	0.000
83	L	81	GLU	-1	-0.940	-0.962	34.647	0.062	0.062	0.000	0.000	0.000	0.000
84	L	82	ASP	-1	-0.742	-0.852	30.649	0.039	0.039	0.000	0.000	0.000	0.000
85	L	83	GLU	-1	-0.927	-0.947	29.592	0.069	0.069	0.000	0.000	0.000	0.000
86	L	84	ALA	0	-0.055	-0.045	27.585	0.013	0.013	0.000	0.000	0.000	0.000
87	L	85	ASP	-1	-0.900	-0.939	22.706	0.164	0.164	0.000	0.000	0.000	0.000
88	L	86	TYR	0	-0.045	-0.048	22.178	0.001	0.001	0.000	0.000	0.000	0.000
89	L	87	HIS	0	0.025	0.019	18.085	0.004	0.004	0.000	0.000	0.000	0.000
90	L	89	SER	0	-0.017	-0.006	15.045	0.074	0.074	0.000	0.000	0.000	0.000
91	L	90	SER	0	0.014	-0.024	11.170	-0.191	-0.191	0.000	0.000	0.000	0.000
92	L	91	TYR	0	0.015	0.033	10.597	0.263	0.263	0.000	0.000	0.000	0.000
93	L	92	THR	0	-0.014	-0.008	5.494	-0.610	-0.610	0.000	0.000	0.000	0.000
94	L	93	SER	0	0.009	0.005	6.179	0.706	0.706	0.000	0.000	0.000	0.000
95	L	94	SER	0	-0.009	0.004	4.397	1.284	1.431	-0.001	-0.008	-0.138	0.000
96	L	95	THR	0	0.023	0.031	6.704	-0.548	-0.548	0.000	0.000	0.000	0.000
97	L	95	PRO	0	0.025	0.001	7.602	0.789	0.789	0.000	0.000	0.000	0.000
98	L	95	TYR	0	-0.016	-0.020	9.515	-0.315	-0.315	0.000	0.000	0.000	0.000
99	L	96	VAL	0	-0.018	-0.012	10.969	-0.287	-0.287	0.000	0.000	0.000	0.000
100	L	97	LEU	0	-0.016	-0.005	7.155	0.097	0.097	0.000	0.000	0.000	0.000
101	L	98	PHE	0	0.012	-0.015	11.867	-0.229	-0.229	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.013	0.011	12.387	0.090	0.090	0.000	0.000	0.000	0.000
103	L	100	GLY	0	-0.033	-0.015	13.467	0.072	0.072	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.005	0.010	14.810	0.001	0.001	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.087	-0.053	18.085	-0.028	-0.028	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.960	0.988	20.282	-0.108	-0.108	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.041	-0.025	23.709	-0.023	-0.023	0.000	0.000	0.000	0.000
108	L	105	THR	0	-0.026	-0.020	26.295	0.016	0.016	0.000	0.000	0.000	0.000
109	L	106	VAL	0	-0.008	-0.005	29.501	-0.015	-0.015	0.000	0.000	0.000	0.000
110	L	106	LEU	0	-0.028	-0.027	32.323	0.006	0.006	0.000	0.000	0.000	0.000
111	L	107	GLY	0	0.006	0.012	34.895	-0.005	-0.005	0.000	0.000	0.000	0.000
112	L	108	GLN	0	-0.077	-0.041	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	109	PRO	0	-0.017	-0.005	38.480	-0.003	-0.003	0.000	0.000	0.000	0.000
114	L	110	LYS	1	0.967	0.987	36.001	0.020	0.020	0.000	0.000	0.000	0.000
115	L	111	ALA	0	-0.051	-0.027	37.938	-0.001	-0.001	0.000	0.000	0.000	0.000
116	L	112	ALA	0	0.021	0.011	38.028	0.002	0.002	0.000	0.000	0.000	0.000
117	L	113	PRO	0	-0.005	0.004	36.344	0.003	0.003	0.000	0.000	0.000	0.000
118	L	114	SER	0	0.011	0.013	38.884	-0.006	-0.006	0.000	0.000	0.000	0.000
119	L	115	VAL	0	0.000	-0.014	38.683	0.005	0.005	0.000	0.000	0.000	0.000
120	L	116	THR	0	-0.022	-0.008	41.289	-0.006	-0.006	0.000	0.000	0.000	0.000
121	L	117	LEU	0	-0.043	-0.022	40.074	0.004	0.004	0.000	0.000	0.000	0.000
122	L	118	PHE	0	-0.001	0.000	42.749	-0.004	-0.004	0.000	0.000	0.000	0.000
123	L	119	PRO	0	-0.012	-0.005	43.271	0.003	0.003	0.000	0.000	0.000	0.000
124	L	120	PRO	0	0.049	0.027	43.272	0.002	0.002	0.000	0.000	0.000	0.000
125	L	121	SER	0	0.033	0.027	45.503	-0.004	-0.004	0.000	0.000	0.000	0.000
126	L	122	SER	0	0.047	0.006	48.614	0.002	0.002	0.000	0.000	0.000	0.000
127	L	123	GLU	-1	-0.933	-0.966	50.740	0.066	0.066	0.000	0.000	0.000	0.000
128	L	124	GLU	-1	-0.801	-0.871	42.705	0.090	0.090	0.000	0.000	0.000	0.000
129	L	125	LEU	0	-0.029	-0.016	46.200	0.001	0.001	0.000	0.000	0.000	0.000
130	L	126	GLN	0	-0.094	-0.046	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
131	L	127	ALA	0	-0.021	0.006	47.468	0.000	0.000	0.000	0.000	0.000	0.000
132	L	128	ASN	0	-0.086	-0.057	45.561	0.002	0.002	0.000	0.000	0.000	0.000
133	L	129	LYS	1	0.943	0.961	40.324	-0.106	-0.106	0.000	0.000	0.000	0.000
134	L	130	ALA	0	0.023	0.004	41.997	-0.006	-0.006	0.000	0.000	0.000	0.000
135	L	131	THR	0	-0.013	-0.028	38.489	0.006	0.006	0.000	0.000	0.000	0.000
136	L	132	LEU	0	-0.068	-0.006	39.076	-0.006	-0.006	0.000	0.000	0.000	0.000
137	L	133	VAL	0	0.035	0.011	38.696	0.006	0.006	0.000	0.000	0.000	0.000
138	L	134	CYS	0	-0.069	-0.005	36.680	-0.005	-0.005	0.000	0.000	0.000	0.000
139	L	135	LEU	0	0.003	-0.006	37.410	0.007	0.007	0.000	0.000	0.000	0.000
140	L	136	ILE	0	0.014	0.004	34.142	-0.008	-0.008	0.000	0.000	0.000	0.000
141	L	137	SER	0	-0.013	-0.017	37.769	0.006	0.006	0.000	0.000	0.000	0.000
142	L	138	ASP	-1	-0.808	-0.894	39.379	0.042	0.042	0.000	0.000	0.000	0.000
143	L	139	PHE	0	0.000	0.019	32.404	-0.005	-0.005	0.000	0.000	0.000	0.000
144	L	140	TYR	0	0.058	0.018	34.246	0.007	0.007	0.000	0.000	0.000	0.000
145	L	141	PRO	0	0.097	0.028	31.346	-0.006	-0.006	0.000	0.000	0.000	0.000
146	L	142	GLY	0	0.010	0.007	31.795	-0.001	-0.001	0.000	0.000	0.000	0.000
147	L	143	ALA	0	-0.020	-0.016	27.645	0.012	0.012	0.000	0.000	0.000	0.000
148	L	144	VAL	0	-0.001	0.006	28.948	-0.011	-0.011	0.000	0.000	0.000	0.000
149	L	145	THR	0	-0.022	-0.006	26.098	0.010	0.010	0.000	0.000	0.000	0.000
150	L	146	VAL	0	0.034	0.010	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
151	L	147	ALA	0	-0.062	-0.022	29.876	0.004	0.004	0.000	0.000	0.000	0.000
152	L	148	TRP	0	0.060	0.005	31.939	-0.007	-0.007	0.000	0.000	0.000	0.000
153	L	149	LYS	1	0.832	0.896	34.186	-0.010	-0.010	0.000	0.000	0.000	0.000
154	L	150	ALA	0	0.086	0.051	36.895	0.003	0.003	0.000	0.000	0.000	0.000
155	L	151	ASP	-1	-0.818	-0.936	39.242	0.017	0.017	0.000	0.000	0.000	0.000
156	L	152	SER	0	-0.022	-0.019	39.913	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	153	SER	0	-0.054	-0.022	36.359	-0.008	-0.008	0.000	0.000	0.000	0.000
158	L	154	PRO	0	-0.013	-0.010	31.696	0.006	0.006	0.000	0.000	0.000	0.000
159	L	155	VAL	0	0.021	0.035	33.001	0.000	0.000	0.000	0.000	0.000	0.000
160	L	156	LYS	1	0.963	0.960	25.004	-0.042	-0.042	0.000	0.000	0.000	0.000
161	L	157	ALA	0	-0.012	0.005	29.217	0.013	0.013	0.000	0.000	0.000	0.000
162	L	158	GLY	0	0.063	0.032	30.670	-0.007	-0.007	0.000	0.000	0.000	0.000
163	L	159	VAL	0	-0.027	-0.005	29.663	-0.007	-0.007	0.000	0.000	0.000	0.000
164	L	160	GLU	-1	-0.885	-0.927	28.935	0.196	0.196	0.000	0.000	0.000	0.000
165	L	161	THR	0	-0.027	-0.019	28.581	-0.020	-0.020	0.000	0.000	0.000	0.000
166	L	162	THR	0	0.001	0.016	28.409	0.011	0.011	0.000	0.000	0.000	0.000
167	L	163	THR	0	0.010	0.008	25.710	-0.005	-0.005	0.000	0.000	0.000	0.000
168	L	164	PRO	0	-0.020	-0.019	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
169	L	165	SER	0	-0.018	-0.001	30.357	0.011	0.011	0.000	0.000	0.000	0.000
170	L	166	LYS	1	0.890	0.938	32.988	-0.094	-0.094	0.000	0.000	0.000	0.000
171	L	167	GLN	0	0.019	0.005	35.602	0.006	0.006	0.000	0.000	0.000	0.000
172	L	168	SER	0	0.044	-0.005	39.250	0.001	0.001	0.000	0.000	0.000	0.000
173	L	169	ASN	0	-0.058	-0.029	41.783	0.002	0.002	0.000	0.000	0.000	0.000
174	L	170	ASN	0	0.025	0.011	39.139	0.002	0.002	0.000	0.000	0.000	0.000
175	L	171	LYS	1	0.946	1.024	37.995	-0.036	-0.036	0.000	0.000	0.000	0.000
176	L	172	TYR	0	-0.047	-0.033	32.054	0.011	0.011	0.000	0.000	0.000	0.000
177	L	173	ALA	0	0.044	0.018	35.423	-0.007	-0.007	0.000	0.000	0.000	0.000
178	L	174	ALA	0	-0.027	-0.018	32.348	0.008	0.008	0.000	0.000	0.000	0.000
179	L	175	SER	0	-0.005	0.005	33.517	-0.007	-0.007	0.000	0.000	0.000	0.000
180	L	176	SER	0	0.004	0.005	32.034	0.007	0.007	0.000	0.000	0.000	0.000
181	L	177	TYR	0	0.021	0.002	33.632	-0.010	-0.010	0.000	0.000	0.000	0.000
182	L	178	LEU	0	-0.001	0.011	33.922	0.005	0.005	0.000	0.000	0.000	0.000
183	L	179	SER	0	-0.033	-0.021	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
184	L	180	LEU	0	-0.044	-0.023	36.658	-0.002	-0.002	0.000	0.000	0.000	0.000
185	L	181	THR	0	0.032	0.015	39.335	0.003	0.003	0.000	0.000	0.000	0.000
186	L	182	PRO	0	0.026	0.009	42.117	-0.005	-0.005	0.000	0.000	0.000	0.000
187	L	183	GLU	-1	-0.866	-0.942	44.073	0.062	0.062	0.000	0.000	0.000	0.000
188	L	184	GLN	0	0.042	0.050	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	185	TRP	0	0.027	0.001	43.034	-0.005	-0.005	0.000	0.000	0.000	0.000
190	L	186	LYS	1	0.921	0.941	44.429	-0.054	-0.054	0.000	0.000	0.000	0.000
191	L	187	SER	0	-0.044	-0.031	44.507	-0.004	-0.004	0.000	0.000	0.000	0.000
192	L	188	HIS	0	-0.130	-0.039	40.631	0.000	0.000	0.000	0.000	0.000	0.000
193	L	189	ARG	1	0.930	0.966	44.201	-0.009	-0.009	0.000	0.000	0.000	0.000
194	L	190	SER	0	-0.006	-0.019	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	191	TYR	0	-0.009	0.023	38.563	0.000	0.000	0.000	0.000	0.000	0.000
196	L	192	SER	0	0.038	0.022	39.148	-0.001	-0.001	0.000	0.000	0.000	0.000
197	L	194	GLN	0	0.025	-0.003	33.249	-0.009	-0.009	0.000	0.000	0.000	0.000
198	L	195	VAL	0	0.012	0.006	33.651	0.005	0.005	0.000	0.000	0.000	0.000
199	L	196	THR	0	-0.019	-0.011	30.797	-0.011	-0.011	0.000	0.000	0.000	0.000
200	L	197	HIS	0	-0.039	-0.042	31.788	0.003	0.003	0.000	0.000	0.000	0.000
201	L	198	GLU	-1	-0.923	-0.965	31.026	-0.013	-0.013	0.000	0.000	0.000	0.000
202	L	199	GLY	0	-0.020	-0.008	31.634	-0.006	-0.006	0.000	0.000	0.000	0.000
203	L	200	SER	0	-0.035	-0.009	32.886	-0.005	-0.005	0.000	0.000	0.000	0.000
204	L	201	THR	0	-0.008	-0.010	34.277	0.005	0.005	0.000	0.000	0.000	0.000
205	L	202	VAL	0	0.007	0.023	36.762	-0.003	-0.003	0.000	0.000	0.000	0.000
206	L	203	GLU	-1	-0.877	-0.950	38.308	0.016	0.016	0.000	0.000	0.000	0.000
207	L	204	LYS	1	0.871	0.954	39.990	-0.031	-0.031	0.000	0.000	0.000	0.000
208	L	205	THR	0	0.036	-0.005	41.492	0.001	0.001	0.000	0.000	0.000	0.000
209	L	206	VAL	0	-0.044	-0.012	43.441	0.000	0.000	0.000	0.000	0.000	0.000
210	L	207	ALA	0	0.046	0.000	45.443	0.000	0.000	0.000	0.000	0.000	0.000
211	L	208	PRO	0	-0.016	0.004	47.001	0.001	0.001	0.000	0.000	0.000	0.000
212	L	209	THR	0	-0.008	0.012	49.793	-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)