FMO DATABASE

FMODB ID: JLV89

Calculation Name: 1GG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11171

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:

Apendix: None

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3954963.724636
FMO2-HF: Nuclear repulsion	3841681.81383
FMO2-HF: Total energy	-113281.910806
FMO2-MP2: Total energy	-113612.286211

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:1:MET)

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

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.
-26.994	-21.703	18.497	-8.358	-15.431	-0.061

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / 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	3	CYS	0	-0.078	-0.038	3.830	-2.017	0.364	-0.001	-1.164	-1.216	0.004
4	A	4	LYS	1	0.852	0.913	5.836	1.989	1.989	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.005	-0.015	9.483	0.017	0.017	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.012	0.009	12.067	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.006	-0.013	15.633	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.046	-0.024	18.077	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.804	-0.887	21.451	-0.601	-0.601	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.835	-0.882	21.174	-0.430	-0.430	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.004	-0.008	18.292	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.057	-0.034	13.319	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.033	0.030	12.384	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.799	-0.885	9.999	-1.738	-1.738	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.021	0.004	8.429	0.047	0.047	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.008	0.001	2.600	-1.936	-1.187	0.332	-0.328	-0.753	0.000
17	A	17	VAL	0	0.012	0.015	2.882	1.221	2.556	0.154	-0.461	-1.029	-0.001
18	A	18	GLU	-1	-0.769	-0.877	1.826	-8.084	-11.408	10.094	-4.039	-2.732	-0.043
19	A	19	LYS	1	0.918	0.942	2.419	-5.701	-4.078	1.284	-1.118	-1.789	0.002
20	A	20	HIS	0	-0.086	-0.060	3.217	1.000	0.572	0.021	0.725	-0.317	0.000
21	A	21	ALA	0	0.015	0.014	5.062	0.044	0.044	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.811	0.887	6.870	0.663	0.663	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.039	0.007	9.332	-0.268	-0.268	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.006	-0.012	10.289	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.812	-0.891	12.405	-0.792	-0.792	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.006	0.025	8.865	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.009	-0.021	7.041	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.750	0.849	9.706	0.760	0.760	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.850	0.926	13.443	0.742	0.742	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.017	-0.021	10.307	0.057	0.057	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.020	-0.001	13.208	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.740	-0.866	14.665	-0.717	-0.717	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.007	-0.007	15.312	0.087	0.087	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.086	-0.028	15.564	0.054	0.054	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.037	-0.031	17.633	0.111	0.111	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	0.005	20.422	0.067	0.067	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.003	0.010	21.154	0.052	0.052	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.818	-0.903	21.981	-0.560	-0.560	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.776	-0.834	24.271	-0.333	-0.333	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.855	-0.926	19.103	-0.734	-0.734	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.030	-0.018	21.362	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.013	0.011	23.457	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.000	-0.003	24.237	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.023	0.025	20.050	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.011	0.006	17.508	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.015	0.011	11.023	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.051	-0.045	14.783	0.096	0.096	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.841	-0.906	11.761	-0.792	-0.792	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.020	-0.008	13.809	0.042	0.042	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.023	-0.003	15.959	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.007	0.014	18.529	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.042	-0.035	21.291	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.932	0.999	18.580	0.407	0.407	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.058	-0.031	15.797	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.004	0.013	15.964	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.020	0.032	9.377	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.790	-0.891	13.998	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.046	0.012	13.602	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.006	-0.001	14.322	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.796	0.900	12.680	0.384	0.384	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.756	-0.863	7.238	0.158	0.158	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.069	0.042	5.359	0.296	0.296	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.981	0.999	4.296	-4.041	-3.734	0.000	-0.049	-0.258	0.000
64	A	64	LYS	1	0.774	0.867	6.014	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.064	-0.017	9.193	0.104	0.104	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.083	0.048	5.416	0.154	0.154	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.822	0.899	7.541	-0.095	-0.095	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.010	-0.001	8.633	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.032	-0.006	8.475	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.031	0.019	6.212	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.005	-0.009	2.615	-5.271	-2.623	6.613	-1.924	-7.337	-0.023
72	A	72	ASN	0	0.006	-0.004	5.808	-0.565	-0.565	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.023	-0.029	6.606	0.158	0.158	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.022	-0.008	11.865	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.015	0.010	15.101	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.023	-0.029	16.954	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.065	0.044	20.370	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.726	0.859	19.904	0.473	0.473	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.053	-0.030	22.726	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.000	-0.015	26.037	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.042	0.033	28.826	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.040	-0.038	31.524	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.782	-0.890	34.967	-0.196	-0.196	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.002	0.002	32.806	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.043	0.034	34.173	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.103	-0.064	35.516	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.095	-0.018	29.527	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.042	-0.046	30.645	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.860	-0.942	26.751	-0.423	-0.423	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.832	-0.927	30.719	-0.281	-0.281	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.015	0.028	25.506	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.003	-0.040	26.123	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.791	0.895	27.502	0.268	0.268	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.040	0.021	26.701	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.011	-0.015	21.790	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.036	-0.024	25.905	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.038	-0.014	27.990	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.024	0.025	24.585	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.008	0.001	23.389	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.022	-0.019	26.079	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.842	0.903	29.125	0.358	0.358	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.001	0.001	23.645	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.831	-0.893	26.701	-0.354	-0.354	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.011	28.589	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.011	0.012	29.529	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.041	-0.016	27.125	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.019	-0.013	29.205	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.789	0.886	25.468	0.347	0.347	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.010	-0.003	30.833	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.006	0.005	33.363	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.013	-0.010	36.583	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.018	0.016	39.519	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.085	0.037	41.933	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.031	0.013	43.251	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.014	-0.015	39.488	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.016	-0.001	37.129	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.036	0.023	39.466	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.023	0.009	41.118	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.006	36.072	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.026	37.026	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.019	-0.018	38.091	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.070	-0.062	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.021	-0.023	33.093	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.013	0.006	35.293	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.012	-0.020	37.550	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.060	-0.063	33.561	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.817	-0.866	30.476	-0.366	-0.366	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.056	-0.019	33.808	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.024	0.032	36.912	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.802	-0.905	39.546	-0.167	-0.167	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.070	-0.042	43.093	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.715	-0.859	43.982	-0.151	-0.151	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.033	-0.019	45.792	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.944	-0.959	42.600	-0.174	-0.174	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.008	0.030	40.325	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.103	-0.066	43.077	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.053	0.040	43.739	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.065	-0.045	45.542	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.848	-0.941	43.281	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.016	-0.003	40.583	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.014	0.000	38.726	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.090	-0.057	37.766	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.892	-0.930	34.135	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.055	-0.032	32.995	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.783	0.864	25.258	0.402	0.402	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.013	0.007	32.122	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.016	-0.011	34.790	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.061	-0.022	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.049	-0.035	34.358	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.034	0.014	35.632	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.029	0.020	38.369	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.892	0.918	40.178	0.157	0.157	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.918	-0.951	43.948	-0.118	-0.118	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.049	-0.024	39.660	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.750	-0.866	39.661	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.870	-0.939	42.589	-0.134	-0.134	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.763	0.866	45.140	0.126	0.126	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.016	-0.008	39.826	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.012	0.005	43.107	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.861	-0.905	44.856	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.036	-0.020	44.712	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.031	0.045	41.641	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.820	0.930	44.257	0.148	0.148	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.108	-0.050	47.439	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.050	-0.035	42.667	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.854	0.896	46.269	0.150	0.150	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.115	-0.065	45.233	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.032	0.008	41.246	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.021	-0.020	39.001	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.076	0.021	34.571	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.050	0.042	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.006	0.024	36.399	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.019	37.592	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.745	-0.876	32.642	-0.306	-0.306	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.021	-0.010	35.474	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.806	-0.887	37.668	-0.171	-0.171	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.029	-0.010	32.746	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.022	-0.022	31.901	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.825	-0.899	35.986	-0.194	-0.194	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.046	-0.029	39.501	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.034	0.011	34.830	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.740	0.857	36.418	0.203	0.203	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.810	0.904	37.344	0.173	0.173	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.019	0.016	36.872	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.031	-0.026	37.563	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.031	-0.029	34.228	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.015	0.010	32.793	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.025	0.002	29.939	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.100	-0.043	30.981	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.752	-0.876	25.478	-0.326	-0.326	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.010	-0.009	28.493	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.077	-0.048	24.555	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.975	0.984	29.165	0.135	0.135	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.074	-0.046	30.473	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.797	0.900	33.078	0.068	0.068	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.751	-0.882	36.442	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.096	-0.047	38.735	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.869	-0.932	41.411	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.036	-0.011	40.558	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.003	-0.002	40.415	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.843	-0.920	36.471	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.006	-0.003	35.406	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.039	-0.025	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.006	0.011	32.020	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.046	0.009	32.016	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.020	-0.007	28.704	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.002	0.032	30.488	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.098	0.044	32.002	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.024	0.006	33.087	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.010	-0.010	34.789	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.024	0.006	32.754	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.043	-0.014	35.113	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.004	-0.012	35.908	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.011	0.005	36.000	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.880	0.936	38.677	0.080	0.080	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.831	-0.903	40.442	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.881	0.919	41.094	0.112	0.112	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.025	0.028	42.203	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.982	0.992	40.554	0.124	0.124	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.005	-0.008	42.197	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.009	41.123	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.852	0.912	39.351	0.132	0.132	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.055	0.027	38.184	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.006	0.001	37.851	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.076	0.025	31.983	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.036	-0.025	36.937	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.815	0.920	39.895	0.094	0.094	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.015	0.002	35.866	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.019	0.004	38.085	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.845	0.904	34.933	0.058	0.058	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.073	0.048	30.969	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.074	-0.041	31.236	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.050	0.020	25.626	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.992	1.001	30.896	0.018	0.018	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.960	0.981	28.215	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.007	0.007	29.362	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.026	-0.019	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.033	-0.002	30.595	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.004	0.007	32.873	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.002	0.007	34.700	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	LYN	0	0.030	0.032	36.925	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.004	0.022	39.749	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.722	0.821	42.836	0.063	0.063	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.041	-0.016	45.555	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.005	-0.006	47.165	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.891	-0.918	48.823	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.026	0.013	51.444	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.741	-0.865	50.586	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.035	-0.007	52.420	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.033	-0.018	50.097	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.740	-0.876	45.395	-0.070	-0.070	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.005	-0.001	44.344	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.013	-0.015	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.007	0.027	39.711	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.003	-0.018	37.465	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.047	0.031	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.820	0.908	31.727	0.050	0.050	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.055	0.041	28.043	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.059	0.021	27.484	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.034	0.005	24.597	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.042	0.003	22.024	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.932	0.972	18.809	0.023	0.023	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.043	0.030	23.017	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.031	0.020	25.059	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.910	0.958	21.529	0.056	0.056	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.836	0.921	19.215	0.306	0.306	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.066	0.037	23.108	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.024	-0.014	24.003	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.798	0.888	18.783	0.351	0.351	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.054	0.034	23.216	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.033	-0.011	25.391	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.004	-0.002	26.914	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.798	-0.882	21.327	-0.383	-0.383	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.010	-0.006	26.085	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.029	-0.016	28.890	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.088	-0.049	27.576	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.020	-0.004	25.179	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.013	0.014	29.006	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.962	0.986	32.557	0.178	0.178	0.000	0.000	0.000	0.000

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