FMO DATABASE

FMODB ID: 824YY

Calculation Name: 2G6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6T

Chain ID: A

ChEMBL ID:

UniProt ID: Q97H28

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:

Apendix: None

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	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4774864.642905
FMO2-HF: Nuclear repulsion	4646383.339393
FMO2-HF: Total energy	-128481.303512
FMO2-MP2: Total energy	-128852.471475

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.
-19.759	-10.438	7.638	-5.545	-11.412	-0.06

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 : -0.073 / q_NPA : -0.018

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	LYS	1	0.993	1.018	2.599	-5.181	-2.139	1.393	-1.481	-2.953	-0.010
4	A	4	CYS	0	-0.045	-0.026	4.613	0.168	0.243	-0.001	-0.007	-0.067	0.000
5	A	5	LEU	0	0.048	0.057	7.665	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.004	0.006	10.726	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.033	0.027	13.214	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.005	-0.008	16.859	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.011	-0.008	16.801	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.025	0.013	19.197	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.861	-0.938	20.974	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.838	-0.926	19.781	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.033	-0.036	13.672	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.005	-0.006	17.051	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.051	-0.021	19.188	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.025	-0.028	15.472	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.013	0.023	13.570	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.826	-0.915	13.776	-0.358	-0.358	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.806	0.898	13.762	0.171	0.171	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.023	0.016	9.890	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.009	0.018	9.317	-0.202	-0.202	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.003	0.010	10.145	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.741	-0.885	7.646	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.014	-0.001	5.556	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.129	-0.072	6.359	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.737	0.854	7.672	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.009	0.009	4.135	0.404	0.642	0.001	-0.056	-0.183	0.000
28	A	28	ASN	0	-0.058	-0.037	2.601	-1.910	0.352	2.745	-1.704	-3.303	-0.021
29	A	29	LEU	0	-0.034	-0.030	2.430	-4.279	-1.964	2.621	-2.207	-2.729	-0.022
30	A	30	SER	0	0.013	0.008	2.846	-1.463	-0.459	0.878	-0.057	-1.824	-0.007
31	A	31	ILE	0	-0.011	0.002	3.965	0.310	0.367	0.002	0.011	-0.070	0.000
32	A	32	GLU	-1	-0.898	-0.970	5.467	-1.675	-1.675	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.001	8.512	0.145	0.145	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.013	-0.010	12.166	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.019	0.022	14.914	0.055	0.055	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.050	-0.068	17.647	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.980	1.006	21.100	0.187	0.187	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.857	-0.934	24.674	-0.193	-0.193	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.808	0.929	22.364	0.236	0.236	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.038	0.022	22.537	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.016	-0.017	22.117	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.943	0.966	21.814	0.187	0.187	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.026	0.003	16.989	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.018	0.003	17.179	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.820	-0.887	14.914	-0.492	-0.492	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.028	-0.013	14.273	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.876	0.942	8.604	1.011	1.011	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.889	-0.940	14.092	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.049	-0.018	15.525	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.012	0.005	15.492	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.868	-0.950	18.813	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.892	0.935	19.764	0.194	0.194	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.018	-0.009	20.456	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.916	-0.951	18.839	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.004	0.015	15.095	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.030	-0.020	15.475	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.040	-0.011	16.592	0.032	0.032	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.041	-0.015	11.205	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.902	-0.933	8.841	-0.231	-0.231	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.056	-0.069	8.089	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.855	-0.925	6.361	-0.667	-0.667	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.115	-0.114	6.405	0.075	0.075	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.006	0.026	10.599	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.038	-0.026	9.141	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.009	-0.008	13.400	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.007	-0.008	13.027	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.009	-0.019	18.265	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.897	0.937	21.992	0.199	0.199	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.896	-0.952	24.036	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.844	0.917	25.412	0.199	0.199	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.039	0.027	18.350	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.005	-0.023	23.431	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.883	-0.936	25.523	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.033	-0.006	20.498	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.923	0.968	19.612	0.234	0.234	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.011	0.013	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.753	-0.856	23.538	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.022	-0.018	19.368	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.035	-0.018	21.256	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.985	-0.994	23.281	-0.157	-0.157	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.037	-0.028	20.632	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.038	-0.007	22.125	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.046	-0.014	16.729	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.005	0.002	16.447	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.756	-0.908	17.131	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.879	0.948	10.333	0.487	0.487	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.896	0.967	12.419	0.425	0.425	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.004	0.015	13.595	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.020	0.001	10.027	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.005	-0.030	14.713	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.092	0.086	14.651	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.967	0.973	15.682	0.193	0.193	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.041	-0.026	15.590	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.086	0.045	9.730	0.042	0.042	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.096	-0.032	14.956	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.019	0.011	16.560	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.002	-0.005	17.649	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.068	-0.035	16.705	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.025	-0.001	10.584	0.072	0.072	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.780	-0.898	8.827	0.841	0.841	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.014	0.021	4.694	0.059	0.149	-0.001	-0.004	-0.085	0.000
102	A	102	LYS	1	1.021	1.015	4.050	-4.932	-4.694	0.000	-0.040	-0.198	0.000
103	A	103	ARG	1	0.796	0.866	5.708	-0.708	-0.708	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.063	-0.060	9.082	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	105	CYS	0	0.063	0.033	5.870	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.882	0.970	7.552	-0.599	-0.599	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.040	-0.047	8.458	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.001	0.011	10.472	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.802	-0.880	7.922	-0.506	-0.506	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.089	-0.021	10.732	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.008	0.007	13.005	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.058	0.062	14.907	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.102	-0.015	17.186	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.007	-0.009	20.340	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.010	0.006	22.754	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.044	-0.045	26.359	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.775	-0.873	28.768	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.779	-0.877	30.813	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.025	0.002	30.585	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.001	0.011	22.540	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.062	0.021	24.502	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.061	0.027	24.063	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.015	-0.010	25.036	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.004	-0.004	20.318	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.006	-0.002	20.287	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.005	0.006	20.551	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.064	-0.033	20.127	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.002	-0.005	16.273	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.014	17.067	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.021	-0.013	13.559	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.877	0.926	18.345	0.166	0.166	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.023	-0.003	20.722	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.038	0.033	18.525	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.021	-0.032	22.334	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.000	0.019	25.314	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.020	-0.014	27.917	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.031	-0.004	26.150	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.032	-0.022	30.119	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.059	0.023	32.665	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.002	0.007	33.941	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.008	0.027	34.921	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.026	0.011	36.922	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.069	0.013	36.811	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.944	-0.961	38.385	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.807	-0.931	39.833	0.024	0.024	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.016	-0.035	29.593	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.037	-0.039	34.624	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.886	0.965	36.020	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.020	0.012	30.645	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.051	-0.024	29.666	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.818	-0.893	32.089	0.060	0.060	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.042	-0.015	34.806	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.017	0.030	28.087	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.806	-0.912	30.687	0.050	0.050	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.055	0.039	33.067	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.010	-0.030	35.670	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.070	-0.031	29.868	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.974	-0.984	34.214	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.064	-0.026	36.735	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.945	-0.962	38.472	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.046	-0.018	37.804	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.873	0.933	40.548	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.016	0.012	44.201	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.811	-0.885	45.435	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.020	-0.043	46.513	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.832	-0.933	46.266	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.031	0.005	46.560	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.052	0.026	47.615	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.114	0.048	46.524	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.064	-0.037	49.040	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.046	-0.005	51.281	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.050	-0.027	48.022	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.026	-0.002	47.688	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.021	-0.007	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.054	0.032	42.303	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.822	0.920	42.172	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.049	0.007	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.018	0.000	42.034	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.026	0.008	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.066	0.041	40.751	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.096	-0.062	42.758	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.116	0.066	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.929	-0.941	47.558	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.018	-0.022	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.763	0.909	43.159	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	0.001	38.100	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.004	-0.002	41.356	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.063	-0.011	35.868	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.028	-0.042	38.875	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.052	0.012	36.272	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.032	-0.026	36.900	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.053	-0.020	34.876	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.017	0.002	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.018	0.019	39.325	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.028	-0.018	42.680	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.050	0.011	41.913	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.022	-0.010	41.217	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.778	-0.903	39.507	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.019	-0.003	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.815	0.884	36.553	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.027	-0.002	36.802	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.804	-0.894	32.866	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.044	-0.040	32.208	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.900	-0.957	32.246	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.872	-0.922	30.218	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.903	0.958	27.108	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.845	0.939	27.368	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.058	-0.045	28.001	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.908	0.944	23.353	0.050	0.050	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.051	-0.003	22.807	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.069	0.008	16.695	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.845	0.878	20.477	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.872	0.944	17.680	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.108	-0.066	14.275	0.051	0.051	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.029	0.030	17.835	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.000	0.012	19.738	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.008	-0.006	21.555	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.813	0.911	25.255	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	MET	0	0.000	0.005	27.008	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.074	-0.034	30.607	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.001	-0.003	33.002	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.874	0.936	36.216	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.896	-0.941	38.530	0.031	0.031	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.960	-0.989	40.329	0.043	0.043	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.142	0.067	40.466	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.802	-0.928	39.629	0.060	0.060	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.943	0.982	39.664	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.009	-0.019	37.708	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.028	0.023	34.414	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.887	0.958	34.746	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.823	0.881	35.412	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.043	0.012	28.243	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.839	-0.929	30.583	0.115	0.115	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.082	-0.053	31.118	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.024	0.019	29.843	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.020	0.009	28.587	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.033	25.037	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.937	0.968	21.421	-0.161	-0.161	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.003	0.025	17.494	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.897	0.961	21.481	-0.143	-0.143	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.011	0.001	24.252	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.007	0.007	26.075	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.021	0.001	25.779	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.014	-0.009	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.000	-0.004	34.128	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.936	0.975	36.558	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.044	0.026	34.059	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.047	-0.016	33.904	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.938	0.971	33.789	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.006	-0.002	33.024	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.928	0.966	27.677	-0.122	-0.122	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.017	0.002	27.139	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.026	-0.018	28.174	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.015	0.003	27.674	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.027	-0.008	29.026	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.035	0.005	26.260	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.031	0.025	30.843	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.878	0.927	30.108	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.009	0.012	33.310	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.015	0.006	34.682	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.047	0.024	36.411	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.837	0.893	34.561	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.058	-0.034	38.228	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.029	-0.008	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.028	-0.003	40.878	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.024	0.006	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.061	0.026	40.629	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.018	0.005	40.631	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.828	0.917	40.033	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.004	0.011	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.017	0.002	40.825	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.026	-0.004	41.851	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.004	-0.015	40.760	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.045	0.039	38.083	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.008	0.000	32.930	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.764	-0.918	33.389	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.078	0.063	33.001	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.043	-0.063	29.737	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.043	-0.028	29.049	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	MET	0	0.016	0.012	27.976	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.850	-0.912	28.878	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.006	-0.002	22.825	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.031	0.031	25.481	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.105	-0.065	28.113	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.027	0.010	24.040	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.834	-0.923	22.590	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.898	0.967	23.593	0.022	0.022	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.003	0.025	26.292	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.096	-0.041	22.896	0.015	0.015	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.806	-0.927	16.591	0.178	0.178	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.016	0.000	18.290	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.068	0.038	12.688	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.862	0.959	14.477	-0.293	-0.293	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.053	-0.040	15.516	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.012	0.006	16.041	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	CYS	0	-0.107	-0.025	11.982	0.032	0.032	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.003	-0.031	14.183	0.061	0.061	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.864	-0.898	12.500	0.672	0.672	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.878	-0.939	16.728	0.213	0.213	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.893	-0.953	18.994	0.246	0.246	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.058	0.034	19.052	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.014	0.010	20.482	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.895	0.924	21.562	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.857	-0.912	24.536	0.031	0.031	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.883	0.928	24.457	-0.154	-0.154	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.010	0.016	30.248	-0.006	-0.006	0.000	0.000	0.000	0.000

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