FMO DATABASE

FMODB ID: 8594Y

Calculation Name: 1V5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V5X

Chain ID: A

ChEMBL ID:

UniProt ID: P83825

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2190119.014977
FMO2-HF: Nuclear repulsion	2115694.981568
FMO2-HF: Total energy	-74424.033409
FMO2-MP2: Total energy	-74646.030775

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.
-10.522	-3.917	15.33	-5.512	-16.418	-0.044

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 : -0.026 / q_NPA : -0.004

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	VAL	0	0.034	0.023	2.765	-3.517	-0.204	0.458	-1.631	-2.139	-0.008
4	A	4	LYS	1	0.805	0.891	4.803	0.487	0.578	-0.001	-0.010	-0.079	0.000
5	A	5	ILE	0	0.000	0.006	8.243	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	6	CYM	-1	-0.780	-0.830	10.968	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.037	-0.062	13.689	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.038	-0.017	15.065	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.015	18.315	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.871	0.931	21.111	0.199	0.199	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.055	0.024	20.986	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.899	-0.958	21.042	-0.186	-0.186	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.792	-0.900	17.657	-0.259	-0.259	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.020	-0.008	16.728	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.052	0.021	16.532	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.042	0.007	15.472	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.016	-0.002	12.508	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.856	-0.925	11.976	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.022	-0.014	12.605	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.106	-0.058	10.670	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.004	0.017	8.231	-0.173	-0.173	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.057	-0.017	7.404	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.004	-0.008	5.031	0.499	0.499	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.030	-0.016	9.378	0.162	0.162	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.019	0.014	10.928	-0.166	-0.166	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.008	-0.005	13.575	0.072	0.072	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.022	0.009	15.309	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.029	-0.018	18.805	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.016	0.004	20.792	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.032	0.026	23.421	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.048	-0.072	25.045	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.050	0.030	28.159	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.013	0.003	21.699	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.896	0.936	21.136	0.177	0.177	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.784	0.869	18.244	0.218	0.218	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.909	1.006	21.928	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.024	0.015	22.283	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.031	0.000	25.201	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.066	0.036	26.199	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.799	-0.929	26.855	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.033	-0.012	26.663	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.018	22.534	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.925	0.989	23.310	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.006	0.004	25.690	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.046	-0.034	20.901	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.017	0.014	21.562	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.955	-0.979	22.614	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.044	-0.018	23.612	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.073	-0.021	17.792	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.027	0.015	18.689	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.047	-0.048	18.781	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.096	-0.047	14.400	0.041	0.041	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.069	0.048	12.789	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.040	-0.019	12.920	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.890	0.948	14.301	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.003	-0.015	13.193	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.052	0.023	16.425	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.038	-0.020	16.851	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.041	0.009	19.541	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.916	21.393	0.031	0.031	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.887	-0.944	24.573	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.005	-0.003	26.253	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.053	0.027	28.175	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.055	0.015	28.384	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.945	-0.970	29.466	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.917	-0.959	29.340	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.008	-0.004	24.311	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	0.002	26.382	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.985	1.002	28.039	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.023	0.010	26.626	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.085	-0.028	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.950	-0.956	25.173	0.089	0.089	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.970	-0.989	27.914	0.031	0.031	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.017	-0.024	24.235	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.830	0.914	24.420	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	-0.003	19.823	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.027	-0.002	17.995	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.001	-0.001	15.134	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.052	0.036	18.074	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.029	-0.039	14.159	0.054	0.054	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.013	0.012	17.905	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.036	-0.019	15.553	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.078	-0.021	20.247	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.982	-0.974	23.257	0.023	0.023	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.766	-0.897	23.778	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.020	0.023	25.494	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.060	0.027	25.124	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.819	-0.929	26.158	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.006	-0.009	27.466	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.004	0.005	22.626	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.890	-0.959	24.060	0.192	0.192	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.047	-0.023	26.128	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.014	-0.007	23.284	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.004	-0.001	22.587	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.843	0.940	23.485	-0.129	-0.129	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.083	-0.045	25.348	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.000	-0.003	21.002	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.022	0.005	17.056	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.056	0.033	18.341	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.038	-0.018	12.134	0.055	0.055	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.901	0.969	15.826	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.028	-0.007	15.999	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	-0.001	16.640	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.010	0.021	16.925	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.005	-0.007	14.008	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.958	-0.987	18.307	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.032	-0.026	19.557	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.070	-0.022	18.126	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.042	0.006	16.096	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.961	0.976	18.055	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.014	-0.003	17.881	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.876	-0.929	18.961	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.057	0.032	17.364	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.106	-0.048	16.172	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.859	-0.941	17.464	0.147	0.147	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.090	-0.057	19.459	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.003	0.006	19.540	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.014	-0.004	17.180	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.032	-0.025	14.847	0.082	0.082	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.054	-0.033	11.024	0.123	0.123	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.018	0.035	12.273	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.003	-0.011	11.115	0.066	0.066	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.002	0.002	10.687	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.826	-0.938	12.400	-0.254	-0.254	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.056	0.027	14.874	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.921	0.971	17.022	0.126	0.126	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.891	0.937	20.824	0.195	0.195	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.059	0.054	18.701	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.040	0.020	17.646	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.071	-0.058	18.630	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.003	-0.012	16.966	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.917	-0.941	17.802	-0.277	-0.277	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.006	0.013	14.593	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.038	-0.025	11.248	0.044	0.044	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.011	0.011	14.414	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.967	0.962	9.138	0.757	0.757	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.015	-0.019	11.465	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.015	0.033	13.913	0.030	0.030	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.096	0.050	10.489	0.042	0.042	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.884	0.951	11.953	0.402	0.402	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.008	0.012	13.259	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.071	0.038	13.015	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.000	0.015	7.437	0.050	0.050	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.014	10.912	0.043	0.043	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.049	-0.056	13.728	0.044	0.044	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.001	0.011	11.931	0.027	0.027	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.868	0.962	12.043	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.925	0.964	9.275	-0.983	-0.983	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.037	0.021	8.210	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.028	-0.016	6.912	0.438	0.438	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	0.003	5.491	-0.332	-0.332	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.059	-0.027	7.753	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.048	0.012	10.422	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.040	-0.021	12.627	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.052	0.063	6.802	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.048	0.000	10.084	0.057	0.057	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.012	0.003	9.493	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.897	-0.948	10.530	-0.719	-0.719	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.010	0.000	10.766	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.009	0.011	5.645	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.889	-0.961	6.969	-1.120	-1.120	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.885	-0.924	8.170	-0.723	-0.723	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.016	-0.014	5.185	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.026	-0.010	2.394	-1.659	-0.991	2.243	-0.466	-2.444	-0.002
165	A	165	ALA	0	0.008	0.017	3.959	-0.191	-0.013	0.000	-0.003	-0.174	0.000
166	A	166	LEU	0	-0.099	-0.058	5.887	0.204	0.204	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.901	0.971	2.646	0.472	0.959	0.366	-0.229	-0.624	0.000
168	A	168	PRO	0	0.016	0.021	2.228	-0.835	-0.367	2.479	-0.513	-2.433	0.000
169	A	169	TYR	0	-0.014	-0.012	2.444	-3.788	-1.718	1.784	-1.655	-2.199	-0.024
170	A	170	ALA	0	-0.011	-0.029	2.982	1.489	2.300	2.240	-1.270	-1.780	-0.003
171	A	171	LEU	0	-0.001	0.003	2.109	-0.491	-2.762	5.639	0.445	-3.813	-0.006
172	A	172	ASP	-1	-0.829	-0.926	4.422	-0.541	-0.494	-0.001	-0.012	-0.035	0.000
173	A	173	LEU	0	0.006	-0.008	6.138	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.074	0.014	9.704	0.097	0.097	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.008	-0.003	13.442	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.014	0.005	12.607	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.024	-0.017	11.111	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.735	-0.843	14.162	-0.243	-0.243	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.945	-0.959	17.597	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.002	-0.013	20.887	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.079	-0.033	20.338	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.004	-0.006	19.655	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.011	0.016	20.731	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.847	0.920	15.197	0.261	0.261	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.035	0.042	17.168	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.068	0.004	16.595	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.961	-0.974	16.283	-0.526	-0.526	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.952	0.969	14.663	0.393	0.393	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.014	-0.005	12.015	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.978	0.980	11.336	0.210	0.210	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.072	0.036	11.973	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.007	0.003	7.088	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.029	-0.014	6.423	-0.394	-0.394	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.023	0.005	8.124	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.823	0.912	8.354	1.100	1.100	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.014	0.004	2.883	-0.785	-0.042	0.123	-0.168	-0.698	-0.001
197	A	197	ALA	0	0.019	0.027	5.700	0.156	0.156	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.040	-0.020	6.968	0.354	0.354	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.114	-0.046	6.563	0.210	0.210	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.941	0.978	5.765	0.231	0.231	0.000	0.000	0.000	0.000

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