FMO DATABASE

FMODB ID: 2JNVR

Calculation Name: 2DLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DLA

Chain ID: A

ChEMBL ID:

UniProt ID: O57935

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2828124.458889
FMO2-HF: Nuclear repulsion	2737072.720036
FMO2-HF: Total energy	-91051.738853
FMO2-MP2: Total energy	-91319.284101

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.
-15.122	-13.588	10.665	-3.084	-9.116	0.005

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 : 0.067 / q_NPA : 0.051

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	ILE	0	0.032	0.012	2.032	-1.964	-3.048	9.048	-1.513	-6.452	-0.010
4	A	4	MET	0	0.004	0.029	4.438	0.537	0.643	0.000	-0.034	-0.072	0.000
5	A	5	LEU	0	0.020	0.017	6.354	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.700	-0.846	9.121	0.211	0.211	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.035	-0.002	12.448	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.022	14.183	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.055	-0.015	12.008	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.893	-0.969	14.000	0.259	0.259	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.945	0.989	6.389	-1.024	-1.024	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.010	-0.026	12.061	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.902	0.967	13.554	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.920	-0.976	14.251	0.309	0.309	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.058	-0.024	10.788	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.020	-0.011	15.043	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.922	0.987	17.615	-0.160	-0.160	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.012	-0.007	18.779	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.078	-0.030	16.321	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.009	0.015	21.399	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.055	-0.050	23.932	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.035	-0.006	23.625	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.047	0.011	24.678	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.767	-0.841	25.073	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.046	-0.034	17.121	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.003	0.002	22.037	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.845	-0.910	24.022	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.101	-0.066	21.259	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.011	0.012	19.134	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.004	0.003	20.664	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.840	0.933	22.768	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.069	-0.027	16.166	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.043	-0.015	16.326	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.001	0.004	18.993	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.034	-0.007	21.105	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.895	-0.951	22.583	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.871	-0.931	17.668	-0.320	-0.320	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.040	-0.019	18.207	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.002	-0.006	19.601	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.859	-0.938	17.661	-0.356	-0.356	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.746	0.865	12.213	0.283	0.283	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.024	0.003	17.542	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.905	0.965	20.800	0.187	0.187	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.007	-0.014	16.572	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.062	-0.026	19.602	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	LYN	0	-0.014	0.027	22.500	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.017	0.016	21.817	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.814	-0.914	19.610	-0.217	-0.217	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.898	0.928	17.676	0.223	0.223	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.105	-0.035	16.902	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.031	0.011	12.819	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.909	-0.979	11.149	-1.014	-1.014	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.898	0.968	10.372	0.330	0.330	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.012	-0.006	10.003	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.117	-0.036	7.594	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.965	-0.979	3.950	-3.580	-3.350	0.002	-0.037	-0.195	0.000
57	A	57	GLN	0	0.094	0.049	5.053	0.626	0.626	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.872	-0.932	5.695	-0.430	-0.430	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.000	-0.032	5.162	0.550	0.550	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.070	0.042	8.341	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.019	0.013	10.428	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.760	-0.841	9.466	-0.242	-0.242	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.012	0.003	11.528	0.060	0.060	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.034	0.027	14.025	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.069	0.010	12.777	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.029	-0.021	15.162	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.014	-0.044	16.952	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.027	0.036	19.196	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.012	-0.018	18.696	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.022	-0.009	20.678	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.048	0.026	23.191	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.037	0.005	24.887	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.023	0.010	25.153	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.050	-0.026	27.971	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.087	-0.107	29.847	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.054	-0.024	31.200	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.021	-0.014	30.220	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.044	-0.020	31.256	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.065	0.038	31.930	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.105	0.029	30.230	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.838	-0.905	27.970	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.006	-0.002	26.028	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.980	-0.988	25.941	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.023	-0.022	24.818	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.001	0.014	21.098	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.838	0.907	20.720	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.994	0.999	20.709	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.024	0.012	19.205	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.018	0.008	16.227	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.045	15.791	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.012	0.020	16.127	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.008	0.007	11.675	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.041	-0.063	11.104	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.014	-0.032	11.463	0.115	0.115	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.903	-0.950	12.033	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.770	0.869	7.374	0.626	0.626	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.056	0.017	8.174	0.272	0.272	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.752	0.883	9.814	0.204	0.204	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.848	0.930	7.502	0.551	0.551	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.963	2.692	-14.825	-13.601	1.129	-0.899	-1.454	0.013
101	A	101	LYS	1	0.876	0.942	5.605	-0.680	-0.680	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.851	-0.925	5.842	0.801	0.801	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.030	-0.035	6.235	1.088	1.088	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.883	0.953	2.318	-0.830	0.212	0.487	-0.592	-0.937	0.002
105	A	105	PRO	0	0.065	0.031	7.631	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.862	-0.933	9.082	0.667	0.667	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.929	-0.990	5.073	3.983	3.999	-0.001	-0.009	-0.006	0.000
108	A	108	ILE	0	-0.036	-0.023	9.350	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.082	-0.052	12.408	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.004	0.011	15.636	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.819	-0.925	15.642	0.449	0.449	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.027	-0.021	13.945	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.000	12.502	0.078	0.078	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.016	-0.008	10.496	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.005	-0.018	13.400	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.002	0.007	12.590	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.967	-0.979	15.960	0.198	0.198	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.013	-0.019	19.701	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.024	0.018	22.623	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.017	-0.009	26.213	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.002	-0.991	28.117	0.093	0.093	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.831	-0.906	28.947	0.111	0.111	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.009	0.017	25.881	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.970	0.975	28.317	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.936	0.967	31.319	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.050	0.043	26.144	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.790	-0.888	26.946	0.089	0.089	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.750	0.889	29.520	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.034	-0.030	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.051	-0.013	27.334	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.008	-0.008	27.322	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.939	0.958	21.977	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.040	0.020	21.434	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.091	-0.032	20.884	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.792	-0.907	15.389	0.251	0.251	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.012	0.015	12.060	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.002	0.020	16.719	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.007	-0.011	17.284	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.914	0.987	19.481	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.032	0.007	21.729	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.012	-0.020	25.234	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.774	-0.889	20.568	0.257	0.257	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.035	0.004	23.677	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.075	-0.047	24.817	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.895	-0.939	25.783	0.131	0.131	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.047	-0.025	21.647	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.068	-0.026	25.387	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.006	-0.006	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.917	-0.951	31.608	0.064	0.064	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.921	-0.944	27.766	0.106	0.106	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.915	0.943	31.776	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.058	0.029	27.508	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.039	-0.014	30.686	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.037	-0.012	31.178	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.058	-0.039	25.338	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.025	-0.021	25.120	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.011	-0.020	25.775	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.020	0.007	23.927	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.903	-0.962	23.111	0.229	0.229	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.026	-0.004	24.437	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.824	0.920	17.570	-0.363	-0.363	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.007	-0.001	22.954	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.007	0.002	21.181	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.038	-0.032	19.731	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.928	0.970	19.559	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.978	0.996	13.691	-0.196	-0.196	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.953	-0.988	17.583	0.145	0.145	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.803	-0.924	20.193	0.142	0.142	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.015	0.032	14.333	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.033	0.019	15.140	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.866	0.961	17.702	-0.137	-0.137	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.008	-0.017	20.910	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	TRP	0	0.002	-0.021	14.625	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.022	-0.030	18.759	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.951	0.979	20.103	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.013	0.008	19.475	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.029	-0.002	16.959	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.925	-0.971	19.680	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.909	0.939	23.009	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	0.001	18.946	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.018	-0.007	20.706	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.824	-0.892	22.805	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.887	0.948	24.849	-0.105	-0.105	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.014	-0.002	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.016	0.008	24.874	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.040	-0.028	26.741	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.068	-0.017	27.181	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.014	0.001	24.173	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.040	-0.022	28.680	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.955	-0.978	32.159	0.025	0.025	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.056	0.023	27.930	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.899	0.974	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.937	-0.936	32.008	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.933	-0.965	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.067	-0.005	27.596	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.030	0.004	27.869	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.946	-0.987	30.260	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.008	-0.009	22.065	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.060	0.014	23.229	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.909	0.960	27.450	0.032	0.032	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.909	0.962	28.687	0.079	0.079	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	0.009	23.548	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.036	-0.007	26.592	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.003	-0.012	28.779	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.883	-0.942	26.663	-0.116	-0.116	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.061	-0.027	24.906	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.012	-0.016	27.562	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.075	0.043	30.604	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.022	0.014	25.437	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.004	29.184	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.925	-0.949	30.707	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.903	-0.940	30.405	-0.115	-0.115	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.934	-0.992	28.620	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.075	-0.062	31.349	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	-0.010	34.487	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.865	0.941	30.182	0.100	0.100	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.833	0.908	30.063	0.077	0.077	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.058	-0.027	35.732	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.015	0.006	38.912	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.940	-0.974	34.806	-0.082	-0.082	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.070	-0.031	38.559	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.019	0.009	40.329	0.001	0.001	0.000	0.000	0.000	0.000

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