FMO DATABASE

FMODB ID: VRG81

Calculation Name: 3MSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSQ

Chain ID: A

ChEMBL ID:

UniProt ID: B2J5W7

Base Structure: X-ray

Registration Date: 2023-06-19

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2630512.082146
FMO2-HF: Nuclear repulsion	2544858.484835
FMO2-HF: Total energy	-85653.597311
FMO2-MP2: Total energy	-85904.63555

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(A:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-0.81	0.868	-0.01	-0.871	-0.796	0.002

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.016

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	A	8	ASN	0	-0.017	-0.018	3.702	-0.008	1.670	-0.010	-0.871	-0.796	0.002
4	A	9	ASN	0	0.084	0.025	6.443	-0.157	-0.157	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.893	-0.933	8.515	-0.389	-0.389	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.953	0.973	10.247	0.867	0.867	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.046	0.040	11.472	0.050	0.050	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.004	0.000	13.182	0.072	0.072	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.011	-0.017	14.077	0.036	0.036	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.028	0.020	15.965	0.038	0.038	0.000	0.000	0.000	0.000
11	A	16	TYR	0	0.027	0.006	17.407	0.038	0.038	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.009	-0.007	18.520	0.030	0.030	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.008	0.010	20.442	0.001	0.001	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.002	0.019	21.723	0.021	0.021	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.005	0.008	22.627	0.021	0.021	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.018	0.011	24.962	0.012	0.012	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.053	-0.044	25.613	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.021	-0.027	27.315	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.038	0.001	29.777	0.009	0.009	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.032	-0.012	30.518	0.010	0.010	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.832	0.909	33.997	0.099	0.099	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.015	-0.001	31.502	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.014	0.005	33.312	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.870	-0.926	34.247	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.028	0.026	31.119	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	ASN	0	-0.069	-0.055	29.699	0.002	0.002	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.001	-0.009	27.996	0.004	0.004	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.750	-0.865	25.902	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.896	0.925	24.354	0.138	0.138	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.019	-0.005	22.894	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.005	-0.007	21.405	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.844	-0.915	20.000	-0.311	-0.311	0.000	0.000	0.000	0.000
33	A	38	PHE	0	-0.033	-0.016	17.399	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.777	-0.896	17.026	-0.309	-0.309	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.776	-0.877	15.481	-0.449	-0.449	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.039	0.001	14.090	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.016	0.005	12.538	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.781	-0.855	10.653	-0.786	-0.786	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.062	-0.040	7.422	-0.344	-0.344	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.060	-0.046	6.803	-0.517	-0.517	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.048	0.008	5.429	0.021	0.021	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.018	-0.013	6.425	0.082	0.082	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.000	0.012	8.840	0.098	0.098	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.030	-0.028	6.152	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.018	0.010	8.242	0.155	0.155	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.012	0.002	10.119	0.058	0.058	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.001	0.002	11.218	0.049	0.049	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.853	-0.919	9.268	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.867	-0.919	12.692	0.087	0.087	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.021	-0.016	15.759	0.015	0.015	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.850	0.917	14.710	0.096	0.096	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.769	0.875	14.792	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.024	0.010	19.402	0.009	0.009	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.005	-0.009	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.854	-0.936	24.375	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.012	0.001	20.182	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.020	0.002	19.230	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.001	0.023	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.004	0.010	23.086	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.004	-0.020	15.381	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.092	-0.049	20.063	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.871	-0.919	21.824	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.790	0.898	15.647	0.169	0.169	0.000	0.000	0.000	0.000
64	A	69	TRP	0	-0.007	0.018	22.205	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.004	0.001	22.588	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.048	-0.010	26.358	0.008	0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.008	-0.003	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.034	-0.016	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.000	-0.004	33.056	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.013	-0.010	37.734	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.063	0.028	37.663	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.837	-0.907	41.140	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.869	-0.919	43.405	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.005	0.004	37.749	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.005	-0.006	42.463	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.787	0.897	45.234	0.043	0.043	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.021	0.017	42.274	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.019	-0.003	46.402	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.788	-0.854	46.375	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.016	0.017	45.343	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.065	-0.035	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.008	0.001	34.895	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.012	-0.005	39.251	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	89	HIS	0	0.003	0.016	40.442	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.012	-0.017	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.055	-0.051	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.013	-0.003	39.033	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.779	0.857	41.120	0.040	0.040	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.770	-0.869	37.461	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.047	-0.019	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.833	0.897	39.805	0.053	0.053	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.050	-0.017	42.550	0.002	0.002	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.725	0.848	33.447	0.085	0.085	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.026	0.006	37.206	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.048	-0.031	31.962	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.809	-0.886	34.298	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.024	0.020	29.574	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.114	-0.067	30.632	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.029	-0.027	30.868	0.001	0.001	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.043	-0.041	24.822	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.841	0.913	20.371	0.314	0.314	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.947	0.965	23.054	0.119	0.119	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.002	-0.011	17.455	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.017	-0.006	18.458	0.019	0.019	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.014	0.006	18.022	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.008	0.004	13.973	0.032	0.032	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.777	-0.860	11.280	-0.553	-0.553	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.744	-0.865	12.702	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.002	0.002	8.312	0.046	0.046	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.020	-0.057	12.913	0.082	0.082	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.061	-0.039	15.460	0.039	0.039	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.030	0.024	14.577	0.026	0.026	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.767	0.864	15.051	0.565	0.565	0.000	0.000	0.000	0.000
114	A	119	MET	0	0.009	0.030	18.218	0.028	0.028	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.024	0.034	20.678	0.022	0.022	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.023	-0.006	20.461	0.026	0.026	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.729	0.839	19.330	0.319	0.319	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.042	-0.016	24.140	0.015	0.015	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.006	-0.013	25.289	0.015	0.015	0.000	0.000	0.000	0.000
120	A	125	HIS	1	0.895	0.961	24.435	0.156	0.156	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.769	-0.836	27.094	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.041	0.028	30.382	0.008	0.008	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.014	-0.015	24.976	0.005	0.005	0.000	0.000	0.000	0.000
124	A	129	HIS	1	0.792	0.883	31.009	0.083	0.083	0.000	0.000	0.000	0.000
125	A	130	VAL	0	0.035	0.029	33.226	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.001	0.013	33.566	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.028	0.017	31.939	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.029	0.007	34.091	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	PHE	0	-0.050	-0.019	33.510	0.002	0.002	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.818	-0.912	35.594	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.026	-0.012	34.728	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.031	-0.011	35.264	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.045	0.007	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	PHE	0	0.010	-0.006	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.044	0.040	33.195	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.792	-0.905	27.765	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.021	-0.011	27.257	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.026	0.011	28.682	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.001	-0.001	28.299	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	GLN	0	-0.027	-0.023	23.612	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.003	0.000	24.863	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	PHE	0	-0.001	0.002	26.623	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	PHE	0	0.035	-0.006	20.561	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	LEU	0	-0.045	-0.022	20.034	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.002	0.001	22.536	0.006	0.006	0.000	0.000	0.000	0.000
146	A	151	GLN	0	-0.082	-0.029	25.173	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	THR	0	0.006	-0.012	20.648	0.013	0.013	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.011	0.024	17.961	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.031	0.021	15.969	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	155	PRO	0	0.016	-0.002	12.623	0.028	0.028	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.030	0.014	15.503	0.022	0.022	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.052	0.016	18.371	0.017	0.017	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.001	0.007	17.566	0.020	0.020	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.034	0.001	17.116	0.011	0.011	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.020	0.009	20.224	0.014	0.014	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.018	0.007	23.413	0.013	0.013	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.065	-0.035	21.876	0.015	0.015	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.021	0.001	23.948	0.008	0.008	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.014	0.015	25.582	0.007	0.007	0.000	0.000	0.000	0.000
160	A	165	MET	0	-0.009	-0.020	26.358	0.011	0.011	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.014	0.031	25.998	0.007	0.007	0.000	0.000	0.000	0.000
162	A	167	MET	0	-0.005	0.004	28.160	0.004	0.004	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.030	-0.007	31.084	0.006	0.006	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.070	-0.057	31.808	0.005	0.005	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.015	-0.007	29.987	0.004	0.004	0.000	0.000	0.000	0.000
166	A	171	TYR	0	-0.004	-0.014	31.530	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	GLN	0	0.002	0.012	36.497	0.004	0.004	0.000	0.000	0.000	0.000
168	A	173	PRO	0	0.070	0.039	37.716	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.047	-0.031	38.682	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	ASN	0	-0.018	-0.007	38.481	0.006	0.006	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.030	0.015	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.990	0.992	36.292	0.030	0.030	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.013	0.023	38.279	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.026	0.020	30.890	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	MET	0	0.026	0.010	30.805	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.058	-0.025	34.490	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.739	-0.841	34.041	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	183	ILE	0	-0.013	-0.004	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.052	-0.035	31.292	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.719	0.809	33.633	0.053	0.053	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.053	0.012	31.040	0.002	0.002	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.011	0.009	24.452	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.910	0.970	29.448	0.032	0.032	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.015	-0.001	32.544	0.003	0.003	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.009	0.026	29.046	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.046	-0.048	28.665	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	HIS	0	-0.040	-0.016	29.646	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.014	0.004	30.924	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.017	0.003	30.005	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.044	0.012	29.211	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.866	0.939	24.893	0.032	0.032	0.000	0.000	0.000	0.000
192	A	197	LEU	0	0.035	0.006	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.020	-0.013	21.005	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.004	-0.003	24.231	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.040	-0.018	26.003	0.010	0.010	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.848	0.913	28.401	0.043	0.043	0.000	0.000	0.000	0.000
197	A	202	TRP	0	0.008	-0.019	28.094	0.008	0.008	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.777	-0.889	31.963	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.061	-0.031	33.522	0.003	0.003	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.015	-0.003	33.251	0.004	0.004	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.031	0.014	34.173	0.001	0.001	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.875	-0.938	38.659	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.022	0.002	39.128	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	GLN	0	0.006	-0.003	40.919	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.051	0.013	38.408	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.029	-0.017	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.755	-0.854	40.918	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.011	-0.003	35.345	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.818	0.888	36.626	0.042	0.042	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.920	-0.952	37.581	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.814	0.883	36.381	0.031	0.031	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.055	-0.017	31.419	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.066	0.041	33.751	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.020	-0.017	34.407	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.017	0.003	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.112	-0.061	35.449	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)