FMO DATABASE

FMODB ID: 98G62

Calculation Name: 2G6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6V

Chain ID: A

ChEMBL ID:

UniProt ID: P25539

Base Structure: X-ray

Registration Date: 2023-09-21

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	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5537998.182876
FMO2-HF: Nuclear repulsion	5398891.392016
FMO2-HF: Total energy	-139106.790859
FMO2-MP2: Total energy	-139509.83729

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:-4:THR)

Summations of interaction energy for fragment #1(A:-4: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.
-4.12	0.877	1.137	-2.186	-3.949	0.01

Interaction energy analysis for fragmet #1(A:-4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.006

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	-2	TYR	0	0.049	0.014	3.715	-3.063	-0.847	0.016	-0.925	-1.307	0.000
4	A	-1	ILE	0	-0.002	0.008	2.525	-2.403	-0.021	1.123	-1.198	-2.307	0.010
5	A	0	GLN	0	-0.043	-0.020	3.840	0.152	0.466	-0.001	-0.060	-0.254	0.000
6	A	1	GLY	0	0.048	0.027	5.397	0.802	0.887	-0.001	-0.003	-0.081	0.000
7	A	2	GLN	0	-0.040	-0.026	7.619	0.308	0.308	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.759	-0.836	6.582	-0.725	-0.725	0.000	0.000	0.000	0.000
9	A	4	GLU	-1	-0.891	-0.931	9.037	-0.996	-0.996	0.000	0.000	0.000	0.000
10	A	5	TYR	0	-0.025	0.004	11.225	0.151	0.151	0.000	0.000	0.000	0.000
11	A	6	TYR	0	0.030	-0.002	11.227	0.082	0.082	0.000	0.000	0.000	0.000
12	A	7	MET	0	0.003	0.014	12.959	0.088	0.088	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.014	0.011	14.646	0.054	0.054	0.000	0.000	0.000	0.000
14	A	9	ARG	1	0.782	0.860	16.792	0.120	0.120	0.000	0.000	0.000	0.000
15	A	10	ALA	0	0.027	0.005	17.532	0.030	0.030	0.000	0.000	0.000	0.000
16	A	11	LEU	0	0.006	-0.001	17.438	0.029	0.029	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.877	0.929	20.594	0.149	0.149	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.044	-0.022	21.357	0.017	0.017	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.026	0.015	22.944	0.013	0.013	0.000	0.000	0.000	0.000
20	A	15	GLN	0	0.020	0.020	24.813	0.014	0.014	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.881	0.936	26.865	0.061	0.061	0.000	0.000	0.000	0.000
22	A	17	GLY	0	0.047	0.024	28.800	0.009	0.009	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.866	0.934	29.738	0.091	0.091	0.000	0.000	0.000	0.000
24	A	19	PHE	0	-0.029	-0.016	31.522	0.000	0.000	0.000	0.000	0.000	0.000
25	A	20	THR	0	-0.078	-0.048	34.204	0.004	0.004	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.022	0.021	30.814	0.006	0.006	0.000	0.000	0.000	0.000
27	A	22	HIS	0	-0.015	0.011	33.634	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	PRO	0	0.019	0.001	35.614	0.004	0.004	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.013	-0.001	31.379	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	25	PRO	0	0.050	0.046	27.213	0.000	0.000	0.000	0.000	0.000	0.000
31	A	26	ASN	0	-0.014	-0.010	26.770	0.015	0.015	0.000	0.000	0.000	0.000
32	A	27	VAL	0	0.046	0.000	23.021	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	28	GLY	0	0.006	-0.003	22.278	0.014	0.014	0.000	0.000	0.000	0.000
34	A	29	CYS	0	-0.073	-0.037	19.125	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	30	VAL	0	0.007	0.002	16.944	0.013	0.013	0.000	0.000	0.000	0.000
36	A	31	ILE	0	0.010	0.000	16.731	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	32	VAL	0	-0.032	-0.022	13.224	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	33	LYS	1	0.811	0.894	15.328	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.816	-0.914	13.325	0.265	0.265	0.000	0.000	0.000	0.000
40	A	35	GLY	0	0.013	0.024	13.335	0.003	0.003	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.924	-0.945	14.124	0.088	0.088	0.000	0.000	0.000	0.000
42	A	37	ILE	0	-0.037	-0.023	17.334	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.008	-0.001	18.958	0.003	0.003	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.048	0.006	20.798	0.002	0.002	0.000	0.000	0.000	0.000
45	A	40	GLU	-1	-0.793	-0.858	20.812	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.027	0.005	22.874	0.011	0.011	0.000	0.000	0.000	0.000
47	A	42	TYR	0	-0.003	-0.009	23.834	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	43	HIS	1	0.771	0.872	26.231	0.067	0.067	0.000	0.000	0.000	0.000
49	A	44	GLN	0	0.004	-0.003	28.895	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.877	0.917	32.295	0.036	0.036	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.022	-0.005	34.445	0.001	0.001	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.022	0.025	35.692	0.001	0.001	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.849	-0.915	33.936	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	49	PRO	0	0.009	-0.008	30.901	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	50	HIS	0	0.037	0.032	27.026	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	51	ALA	0	-0.017	0.003	24.093	0.007	0.007	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.736	-0.898	22.295	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	53	VAL	0	0.015	0.013	23.852	0.012	0.012	0.000	0.000	0.000	0.000
59	A	54	HIS	0	-0.056	-0.023	27.017	0.013	0.013	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.029	0.017	22.125	0.007	0.007	0.000	0.000	0.000	0.000
61	A	56	LEU	0	0.035	-0.004	22.018	0.011	0.011	0.000	0.000	0.000	0.000
62	A	57	ARG	1	0.890	0.956	24.768	0.016	0.016	0.000	0.000	0.000	0.000
63	A	58	MET	0	-0.019	0.043	24.526	0.001	0.001	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.008	0.008	22.421	0.007	0.007	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.029	0.008	24.295	0.011	0.011	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.921	-0.975	24.906	0.078	0.078	0.000	0.000	0.000	0.000
67	A	62	LYS	1	0.786	0.895	22.100	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	63	ALA	0	-0.009	-0.013	20.302	0.013	0.013	0.000	0.000	0.000	0.000
69	A	64	LYS	1	0.896	0.952	19.600	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	65	GLY	0	-0.002	0.007	17.755	0.010	0.010	0.000	0.000	0.000	0.000
71	A	66	ALA	0	-0.046	-0.029	12.981	0.023	0.023	0.000	0.000	0.000	0.000
72	A	67	THR	0	0.036	0.031	10.575	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	68	ALA	0	0.011	0.022	13.352	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	69	TYR	0	-0.021	-0.030	9.087	0.045	0.045	0.000	0.000	0.000	0.000
75	A	70	VAL	0	0.011	0.004	15.193	0.028	0.028	0.000	0.000	0.000	0.000
76	A	71	THR	0	0.031	0.010	17.057	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	72	LEU	0	-0.056	-0.036	19.252	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.821	-0.925	18.734	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	74	PRO	0	-0.010	0.010	19.602	0.010	0.010	0.000	0.000	0.000	0.000
80	A	75	CYS	0	0.006	-0.014	22.824	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.017	-0.008	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.080	-0.041	26.243	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.027	0.024	24.218	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.802	-0.882	24.620	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.017	-0.001	26.323	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.014	0.009	19.475	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.012	0.003	22.047	0.011	0.011	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.049	-0.024	23.329	0.011	0.011	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.057	-0.018	23.539	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.011	-0.018	21.546	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.015	0.029	16.831	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.022	0.018	13.714	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.812	0.858	6.481	0.184	0.184	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.005	0.002	12.842	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.012	-0.008	9.675	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.040	0.022	12.656	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.067	-0.044	14.637	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.032	-0.022	16.162	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	101	GLN	0	0.033	0.039	18.906	0.034	0.034	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.854	-0.956	20.774	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.031	-0.015	24.478	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.010	0.018	26.986	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.013	-0.015	29.970	0.007	0.007	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.076	0.017	25.257	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.041	-0.031	27.034	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.080	0.052	27.770	0.006	0.006	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.016	-0.007	23.772	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.840	0.899	22.362	0.090	0.090	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.023	0.022	22.817	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.069	0.040	15.823	0.011	0.011	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.015	-0.014	19.114	0.019	0.019	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.827	0.896	20.864	0.025	0.025	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.014	0.001	18.759	0.014	0.014	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.026	0.017	15.786	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.040	-0.023	18.300	0.015	0.015	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.066	-0.016	20.921	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.005	0.001	18.047	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.062	-0.013	15.109	0.041	0.041	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.891	-0.957	9.220	0.383	0.383	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.020	0.010	12.369	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.005	-0.008	9.880	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.010	-0.033	11.936	0.031	0.031	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.033	0.012	13.349	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.005	0.017	9.584	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.065	0.041	12.522	0.086	0.086	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.001	0.030	15.604	0.079	0.079	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.100	-0.078	17.986	0.036	0.036	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.805	-0.902	17.692	-0.349	-0.349	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.016	0.001	19.412	0.033	0.033	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.818	-0.873	21.313	-0.156	-0.156	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.049	-0.042	23.655	0.035	0.035	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.051	-0.008	23.007	0.019	0.019	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.029	-0.005	25.044	0.028	0.028	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.922	0.971	28.062	0.126	0.126	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.022	-0.012	29.869	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.019	0.008	27.948	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.031	0.009	25.212	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.800	0.884	29.370	0.090	0.090	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.876	0.952	32.285	0.075	0.075	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.044	-0.018	30.311	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.793	0.878	25.354	0.159	0.159	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.053	-0.018	31.999	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.046	0.040	35.534	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.088	-0.073	37.520	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.034	0.016	36.710	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.084	-0.043	32.999	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.018	-0.029	36.396	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.055	-0.035	35.262	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.004	0.002	39.493	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.853	0.934	42.365	0.047	0.047	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.003	-0.013	43.935	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.011	0.001	45.933	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.011	-0.001	48.587	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.030	0.017	50.114	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.022	0.000	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.837	-0.883	51.909	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.002	-0.003	51.853	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.834	0.908	52.917	0.036	0.036	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.146	-0.099	53.290	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.024	-0.004	52.873	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.064	-0.001	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.012	0.006	53.003	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.060	-0.029	55.257	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.082	0.043	58.044	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.822	-0.881	53.897	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.062	-0.041	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.047	-0.013	53.243	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.013	-0.020	47.121	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.072	0.045	53.732	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.023	0.025	48.719	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.027	-0.028	47.532	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.002	-0.004	48.295	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.044	0.019	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.063	0.036	43.545	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.850	0.920	44.443	0.033	0.033	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.815	0.871	41.474	0.041	0.041	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.750	-0.814	38.822	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.054	0.025	40.226	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.014	0.013	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.052	0.034	35.560	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.001	0.000	36.190	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.823	0.895	38.420	0.044	0.044	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.020	-0.023	38.679	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.050	-0.034	33.150	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.016	0.020	35.647	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.001	0.029	37.296	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.029	0.004	38.859	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.006	0.000	41.890	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.010	-0.001	44.628	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.012	-0.021	46.908	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.010	0.010	50.288	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.059	-0.020	53.554	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.070	-0.025	56.812	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.036	0.022	52.711	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.004	-0.002	54.592	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.076	-0.044	56.863	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.042	-0.006	58.759	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.811	-0.927	55.454	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.822	-0.890	58.224	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.011	0.005	52.783	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.015	-0.007	52.285	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.010	-0.027	48.677	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.004	0.014	47.232	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.011	0.002	41.989	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.862	0.904	45.129	0.034	0.034	0.000	0.000	0.000	0.000
206	A	208	TRP	0	0.049	0.001	40.753	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.044	0.016	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.911	-0.924	45.662	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.009	0.016	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.820	-0.886	38.030	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.858	-0.921	33.442	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.006	-0.016	34.918	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.116	-0.064	36.114	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	GLN	0	-0.008	-0.028	36.372	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.012	0.024	32.292	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.062	-0.019	32.577	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.018	0.013	34.289	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.108	0.079	37.572	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.008	0.000	40.442	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.040	0.014	42.041	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.025	-0.015	38.543	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.054	-0.014	40.474	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.853	0.925	38.346	0.056	0.056	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.026	0.014	41.657	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	PRO	0	-0.019	-0.004	41.196	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.004	0.004	42.657	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.870	0.964	45.082	0.033	0.033	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.008	0.005	44.567	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.027	0.015	48.751	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ILE	0	0.018	0.013	49.695	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.828	-0.907	53.508	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.076	0.053	57.251	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.012	-0.017	58.640	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ASN	0	-0.024	-0.005	60.464	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.968	0.999	59.830	0.031	0.031	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.041	-0.019	57.375	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.002	-0.006	60.661	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.015	0.006	60.481	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.009	0.001	61.201	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	HIS	0	0.048	0.028	58.727	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.909	0.937	56.521	0.026	0.026	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.005	0.006	51.512	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.033	-0.019	53.524	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.044	0.001	55.728	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLN	0	-0.084	-0.033	51.375	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.028	0.019	49.195	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.027	-0.008	47.842	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.842	-0.909	46.409	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.076	-0.032	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.048	-0.062	44.042	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.041	0.001	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.024	-0.010	50.986	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.825	0.900	53.000	0.030	0.030	0.000	0.000	0.000	0.000
254	A	256	THR	0	0.020	0.012	56.020	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.031	-0.019	58.396	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.928	-0.957	60.086	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.794	-0.875	60.666	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.011	-0.002	62.435	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.755	0.862	63.169	0.025	0.025	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.900	-0.941	63.377	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	263	TRP	0	-0.075	-0.060	58.565	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	PRO	0	0.019	0.001	56.789	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.873	-0.939	55.592	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.059	-0.018	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.029	-0.012	51.985	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.891	0.951	46.897	0.037	0.037	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.007	-0.004	53.362	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.035	-0.021	48.055	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.040	0.022	52.483	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.065	-0.040	50.233	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	PRO	0	0.014	0.018	52.584	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.850	-0.947	54.859	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	275	HIS	0	-0.023	-0.018	52.454	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.944	0.959	56.341	0.040	0.040	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.027	0.019	59.235	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	HIS	0	-0.048	-0.005	56.248	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.052	0.029	52.157	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.834	-0.919	50.272	-0.050	-0.050	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.014	-0.011	48.399	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.045	0.022	45.080	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.016	0.005	45.902	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.015	0.016	47.345	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.007	0.005	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.024	0.011	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLN	0	0.009	0.023	43.802	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.017	-0.022	43.128	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.039	0.027	39.898	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.845	0.909	39.924	0.051	0.051	0.000	0.000	0.000	0.000
289	A	291	GLN	0	-0.032	0.006	42.164	0.004	0.004	0.000	0.000	0.000	0.000
290	A	292	GLN	0	-0.012	-0.013	37.270	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.002	0.002	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.001	-0.012	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.019	-0.004	35.330	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.000	0.001	37.395	0.004	0.004	0.000	0.000	0.000	0.000
295	A	297	TRP	0	0.018	0.017	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.015	-0.015	41.724	0.004	0.004	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.761	-0.843	44.942	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.017	0.000	47.728	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.042	0.033	50.712	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.039	0.012	52.414	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.015	-0.010	52.849	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.015	0.005	48.996	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.031	0.018	48.420	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	306	GLY	0	0.017	-0.005	48.306	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.008	0.001	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	308	LEU	0	0.012	-0.004	45.350	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	LEU	0	-0.006	-0.011	44.060	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.005	-0.006	45.937	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.032	-0.005	47.062	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.009	0.010	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.042	-0.029	41.814	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	314	VAL	0	-0.038	-0.012	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.773	-0.844	35.462	-0.096	-0.096	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.801	-0.898	34.350	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.011	0.012	37.637	0.006	0.006	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.014	-0.006	37.948	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	319	VAL	0	0.000	-0.009	40.535	0.005	0.005	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.031	-0.038	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	ILE	0	-0.019	-0.016	44.881	0.002	0.002	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.027	0.011	47.139	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.027	-0.014	49.222	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.810	0.900	51.352	0.039	0.039	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.003	-0.007	54.380	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	326	LEU	0	-0.029	-0.022	56.568	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.082	0.036	58.691	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.017	-0.016	60.727	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.946	-0.959	60.492	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	330	ALA	0	0.037	0.003	58.536	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.914	0.927	57.586	0.033	0.033	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.083	0.084	55.328	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.024	0.002	49.440	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	CYS	0	-0.063	-0.029	49.562	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.042	-0.009	52.337	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.005	-0.013	49.129	0.001	0.001	0.000	0.000	0.000	0.000
335	A	337	PRO	0	-0.004	0.001	53.310	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	GLY	0	0.008	0.033	53.157	0.001	0.001	0.000	0.000	0.000	0.000
337	A	346	PRO	0	0.017	0.017	40.099	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	GLN	0	-0.050	-0.037	40.607	0.004	0.004	0.000	0.000	0.000	0.000
339	A	348	PHE	0	0.045	0.011	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.934	0.974	30.607	0.135	0.135	0.000	0.000	0.000	0.000
341	A	350	PHE	0	0.035	0.014	35.480	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.899	0.943	27.700	0.153	0.153	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.889	-0.939	31.779	-0.104	-0.104	0.000	0.000	0.000	0.000
344	A	353	ILE	0	-0.025	-0.015	33.258	0.006	0.006	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.839	0.891	35.403	0.077	0.077	0.000	0.000	0.000	0.000
346	A	355	HIS	0	0.043	0.017	37.726	0.001	0.001	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.014	-0.012	39.800	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	357	GLY	0	0.002	-0.001	42.266	0.003	0.003	0.000	0.000	0.000	0.000
349	A	358	PRO	0	-0.053	-0.016	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	359	ASP	-1	-0.781	-0.886	45.627	-0.043	-0.043	0.000	0.000	0.000	0.000
351	A	360	VAL	0	-0.003	0.010	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	361	CYS	0	-0.042	-0.016	39.701	0.001	0.001	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.000	-0.013	38.771	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	363	HIS	0	0.056	0.045	35.139	0.005	0.005	0.000	0.000	0.000	0.000
355	A	364	LEU	0	-0.049	-0.023	36.216	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	365	VAL	0	-0.007	-0.005	31.823	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.061	0.039	35.181	0.001	0.001	0.000	0.000	0.000	0.000
358	A	367	ALA	0	-0.029	-0.013	30.512	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:THR)