FMO DATABASE

FMODB ID: 3J35L

Calculation Name: 2YR0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YR0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS0

Base Structure: X-ray

Registration Date: 2023-09-20

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3117895.225688
FMO2-HF: Nuclear repulsion	3022590.715693
FMO2-HF: Total energy	-95304.509995
FMO2-MP2: Total energy	-95589.774648

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:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

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.
-16.994	-12.784	0.579	-2.162	-2.628	0.02

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.015

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	19	PRO	0	0.079	0.042	3.801	-1.259	0.305	-0.024	-0.725	-0.816	0.004
4	A	20	PRO	0	0.046	0.011	6.187	0.552	0.552	0.000	0.000	0.000	0.000
5	A	21	GLU	-1	-0.925	-0.961	8.331	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	22	VAL	0	0.040	0.022	7.789	0.154	0.154	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.001	0.000	6.189	0.281	0.281	0.000	0.000	0.000	0.000
8	A	24	GLY	0	0.001	-0.001	8.057	0.103	0.103	0.000	0.000	0.000	0.000
9	A	25	GLN	0	0.017	-0.005	11.648	0.035	0.035	0.000	0.000	0.000	0.000
10	A	26	ILE	0	-0.002	0.007	8.229	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.027	0.024	11.563	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	28	THR	0	-0.007	-0.010	13.078	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.036	-0.005	15.484	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.016	-0.014	12.341	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.014	0.001	16.746	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.021	-0.008	18.965	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.053	-0.011	20.229	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.013	0.031	20.759	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.043	-0.032	23.310	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.018	0.004	25.603	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	37	LYS	1	0.912	0.961	28.076	-0.166	-0.166	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.023	0.017	31.050	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.895	-0.929	29.786	0.161	0.161	0.000	0.000	0.000	0.000
24	A	40	GLU	-1	-0.862	-0.935	25.286	0.196	0.196	0.000	0.000	0.000	0.000
25	A	41	PRO	0	-0.037	-0.028	22.893	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.004	0.002	22.219	0.003	0.003	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.015	-0.010	17.901	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.034	0.021	19.577	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.847	-0.901	11.958	1.278	1.278	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.052	-0.034	16.565	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	47	GLY	0	-0.017	-0.003	14.956	0.053	0.053	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.042	-0.015	12.073	0.145	0.145	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.066	0.024	10.545	0.267	0.267	0.000	0.000	0.000	0.000
34	A	50	THR	0	-0.010	-0.030	7.094	0.042	0.042	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.007	0.000	9.387	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.862	0.946	2.836	-14.299	-11.653	0.603	-1.437	-1.812	0.016
37	A	53	ILE	0	-0.019	-0.016	5.864	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.064	0.037	8.490	-0.274	-0.274	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.032	0.013	8.564	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	56	PRO	0	-0.002	0.009	8.086	-0.211	-0.211	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.022	-0.008	11.002	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.010	0.005	13.286	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.016	-0.007	13.252	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.839	0.911	14.124	-0.339	-0.339	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.017	0.022	17.406	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	62	TYR	0	-0.030	-0.006	17.186	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.892	0.968	19.188	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	64	TYR	0	-0.017	-0.051	13.143	0.004	0.004	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.009	0.016	19.008	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.015	0.003	15.634	0.043	0.043	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.006	0.009	17.273	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.795	-0.912	14.489	0.765	0.765	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.023	0.010	17.728	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.856	-0.906	15.995	0.292	0.292	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.003	-0.024	17.387	0.028	0.028	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.038	0.020	16.527	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.036	-0.002	10.748	0.055	0.055	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.011	-0.017	14.004	0.027	0.027	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.985	-0.969	16.523	0.141	0.141	0.000	0.000	0.000	0.000
60	A	76	VAL	0	0.040	0.014	10.549	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	77	PHE	0	-0.018	-0.018	11.641	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.925	0.942	13.347	-0.271	-0.271	0.000	0.000	0.000	0.000
63	A	79	GLN	0	-0.003	0.014	14.135	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.895	0.949	8.527	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	81	ILE	0	-0.026	-0.005	12.770	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.076	0.047	14.912	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	83	GLY	0	-0.040	-0.019	17.475	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	84	VAL	0	-0.077	-0.044	15.108	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.869	-0.935	18.047	0.235	0.235	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.956	0.981	19.497	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.740	0.835	21.264	-0.217	-0.217	0.000	0.000	0.000	0.000
72	A	88	VAL	0	0.026	0.020	17.076	0.025	0.025	0.000	0.000	0.000	0.000
73	A	89	GLN	0	-0.012	0.015	20.101	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	90	VAL	0	-0.009	-0.010	18.167	0.036	0.036	0.000	0.000	0.000	0.000
75	A	91	VAL	0	-0.013	-0.020	20.004	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	92	GLN	0	0.031	0.015	20.586	0.035	0.035	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.027	-0.020	21.632	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.794	-0.892	21.649	0.301	0.301	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.003	-0.014	20.398	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.830	0.915	22.459	-0.238	-0.238	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.042	-0.023	25.838	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	98	ILE	0	0.006	0.016	23.779	0.006	0.006	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.011	0.006	25.050	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	100	LEU	0	-0.032	-0.024	23.798	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	PRO	0	0.036	0.005	28.437	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.794	-0.862	30.017	0.187	0.187	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.989	-0.990	30.174	0.155	0.155	0.000	0.000	0.000	0.000
88	A	104	SER	0	-0.047	-0.034	28.231	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.012	-0.014	23.512	0.003	0.003	0.000	0.000	0.000	0.000
90	A	106	HIS	0	0.003	-0.005	24.053	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.012	0.008	20.982	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.007	0.016	20.026	0.009	0.009	0.000	0.000	0.000	0.000
93	A	109	ILE	0	0.014	-0.013	13.374	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.005	-0.002	15.912	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	VAL	0	0.019	0.003	9.314	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	112	HIS	0	-0.028	-0.011	8.795	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.079	0.046	12.696	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	114	TRP	0	0.001	-0.031	15.763	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	115	HIS	0	-0.004	-0.019	13.667	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	116	LEU	0	0.003	0.005	13.523	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.020	0.004	18.154	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.028	-0.001	21.257	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.823	-0.938	24.837	0.218	0.218	0.000	0.000	0.000	0.000
104	A	120	TRP	0	0.081	0.028	23.018	0.015	0.015	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.009	0.000	24.566	0.007	0.007	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.967	0.988	27.633	-0.218	-0.218	0.000	0.000	0.000	0.000
107	A	123	VAL	0	-0.004	0.020	21.265	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.021	-0.019	24.226	0.009	0.009	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.018	-0.009	25.279	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.798	-0.880	26.109	0.219	0.219	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.003	-0.009	23.250	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.035	-0.033	24.950	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.756	0.860	27.812	-0.219	-0.219	0.000	0.000	0.000	0.000
114	A	130	VAL	0	0.009	0.016	24.816	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.044	-0.003	23.649	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.894	0.945	27.415	-0.205	-0.205	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.091	0.042	29.433	0.008	0.008	0.000	0.000	0.000	0.000
118	A	134	GLY	0	-0.094	-0.048	30.200	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.032	0.014	26.489	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	ALA	0	-0.035	-0.039	22.983	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.013	0.012	20.961	0.023	0.023	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.032	-0.036	17.157	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.727	-0.823	16.456	0.516	0.516	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.026	0.004	13.085	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	141	TRP	0	-0.050	-0.035	10.993	0.057	0.057	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.784	-0.877	7.031	2.841	2.841	0.000	0.000	0.000	0.000
127	A	143	GLN	0	-0.013	-0.002	9.759	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.013	-0.003	10.095	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	145	GLU	-1	-0.934	-0.958	12.009	0.072	0.072	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.038	-0.017	14.556	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	147	SER	0	0.042	0.015	13.381	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	148	PRO	0	0.047	0.015	15.921	0.041	0.041	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.786	-0.894	9.708	-0.700	-0.700	0.000	0.000	0.000	0.000
134	A	150	TRP	0	-0.057	-0.022	14.100	0.047	0.047	0.000	0.000	0.000	0.000
135	A	151	THR	0	0.000	-0.003	15.926	0.037	0.037	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.039	0.017	15.697	0.030	0.030	0.000	0.000	0.000	0.000
137	A	153	GLN	0	-0.004	0.001	11.926	0.011	0.011	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.819	-0.895	16.731	0.056	0.056	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.920	0.982	20.103	0.099	0.099	0.000	0.000	0.000	0.000
140	A	156	TRP	0	0.030	0.031	18.424	0.031	0.031	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.849	0.919	17.198	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.040	-0.017	21.877	0.009	0.009	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.030	-0.001	23.164	0.005	0.005	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.029	0.022	23.007	0.004	0.004	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.017	-0.024	25.044	0.007	0.007	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.909	-0.938	27.751	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.878	-0.909	27.189	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	164	GLY	0	-0.038	-0.014	29.847	0.004	0.004	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.061	-0.042	26.372	0.010	0.010	0.000	0.000	0.000	0.000
150	A	166	PRO	0	0.007	0.007	25.734	0.002	0.002	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.016	0.006	20.333	0.011	0.011	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.943	-0.961	21.788	0.183	0.183	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.834	0.876	20.764	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	170	GLY	0	-0.017	-0.017	18.507	0.007	0.007	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.047	0.041	19.591	0.007	0.007	0.000	0.000	0.000	0.000
156	A	172	HIS	0	0.039	0.014	14.071	0.011	0.011	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.033	0.012	18.075	0.003	0.003	0.000	0.000	0.000	0.000
158	A	174	LYS	1	1.052	1.037	19.468	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.957	0.994	20.124	-0.306	-0.306	0.000	0.000	0.000	0.000
160	A	176	LEU	0	-0.026	-0.021	16.164	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.821	0.898	19.849	-0.308	-0.308	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.840	-0.928	24.000	0.211	0.211	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.010	0.009	21.694	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.965	-0.992	23.789	0.241	0.241	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.971	-0.980	25.287	0.153	0.153	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.007	-0.008	27.634	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.024	0.013	23.546	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.902	0.950	27.363	-0.200	-0.200	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.945	0.989	30.595	-0.160	-0.160	0.000	0.000	0.000	0.000
170	A	186	LEU	0	-0.032	-0.010	29.242	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.008	0.015	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.002	-0.005	26.958	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.852	0.925	28.106	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.032	0.033	24.533	0.000	0.000	0.000	0.000	0.000	0.000
175	A	191	ARG	1	0.917	0.955	24.552	-0.196	-0.196	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.032	0.009	19.157	0.037	0.037	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.957	0.983	19.283	-0.310	-0.310	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.778	-0.847	15.867	0.182	0.182	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.074	-0.048	13.368	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.047	0.029	11.695	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	197	ARG	1	0.856	0.920	13.066	0.035	0.035	0.000	0.000	0.000	0.000
182	A	198	TRP	0	-0.079	-0.048	6.182	0.276	0.276	0.000	0.000	0.000	0.000
183	A	199	ARG	1	0.924	0.951	11.669	0.334	0.334	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.816	-0.869	5.816	-2.880	-2.880	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.925	-0.967	9.462	-0.586	-0.586	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.818	0.895	6.097	1.456	1.456	0.000	0.000	0.000	0.000
187	A	203	THR	0	0.049	0.036	10.554	0.170	0.170	0.000	0.000	0.000	0.000
188	A	204	PRO	0	-0.026	-0.017	12.943	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	205	ARG	1	0.872	0.932	14.224	0.469	0.469	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.830	-0.909	9.114	-1.399	-1.399	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.015	-0.003	10.769	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.046	-0.037	11.782	0.099	0.099	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.903	-0.948	11.711	-0.642	-0.642	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.036	0.021	9.000	0.084	0.084	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.081	-0.052	10.628	0.174	0.174	0.000	0.000	0.000	0.000
196	A	212	SER	0	-0.003	-0.015	13.959	0.079	0.079	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.902	-0.959	9.871	-0.559	-0.559	0.000	0.000	0.000	0.000
198	A	214	ARG	1	0.748	0.845	13.377	0.043	0.043	0.000	0.000	0.000	0.000
199	A	215	LEU	0	0.014	0.026	6.990	0.132	0.132	0.000	0.000	0.000	0.000
200	A	216	TYR	0	-0.023	-0.001	8.462	0.255	0.255	0.000	0.000	0.000	0.000
201	A	217	SER	0	0.052	0.029	12.240	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	218	PHE	0	-0.116	-0.051	13.605	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	219	THR	0	0.026	-0.016	14.960	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	220	GLN	0	-0.026	-0.027	13.157	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.004	0.020	18.093	0.003	0.003	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.029	-0.005	21.584	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	223	PRO	0	0.040	0.036	22.713	0.002	0.002	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.817	-0.910	20.910	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	225	PRO	0	0.005	-0.014	23.649	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.027	0.004	25.378	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	227	HIS	0	0.018	0.007	17.278	0.013	0.013	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.015	0.013	22.147	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.911	0.944	23.479	0.014	0.014	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.019	0.001	21.469	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	231	MET	0	-0.032	-0.012	17.113	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	232	GLU	-1	-0.937	-0.957	21.507	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.857	0.924	24.632	0.054	0.054	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.061	-0.052	18.140	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	235	TRP	0	-0.023	-0.013	16.964	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.055	0.046	22.060	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.011	-0.020	20.850	0.001	0.001	0.000	0.000	0.000	0.000
222	A	238	ALA	0	0.002	-0.012	20.225	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.908	-0.962	22.211	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.065	-0.024	24.253	0.003	0.003	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.965	-0.983	24.406	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.083	-0.050	18.439	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	243	GLY	0	-0.057	-0.016	21.454	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.865	-0.944	20.661	-0.352	-0.352	0.000	0.000	0.000	0.000
229	A	245	LEU	0	0.022	0.002	18.225	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.792	-0.880	16.101	-0.529	-0.529	0.000	0.000	0.000	0.000
231	A	247	ARG	1	0.915	0.964	16.413	0.284	0.284	0.000	0.000	0.000	0.000
232	A	248	PRO	0	-0.022	-0.003	13.687	0.000	0.000	0.000	0.000	0.000	0.000
233	A	249	PHE	0	0.003	-0.011	12.769	0.091	0.091	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.034	-0.023	13.514	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.025	0.012	9.730	0.106	0.106	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.878	-0.931	11.003	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.946	0.972	5.808	0.192	0.192	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.799	0.878	10.954	-0.238	-0.238	0.000	0.000	0.000	0.000
239	A	255	PHE	0	0.022	0.001	8.818	0.108	0.108	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.058	-0.025	11.775	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	257	LEU	0	0.021	0.005	14.354	0.112	0.112	0.000	0.000	0.000	0.000
242	A	258	ARG	1	0.745	0.849	16.531	-0.456	-0.456	0.000	0.000	0.000	0.000
243	A	259	VAL	0	0.001	0.005	19.630	0.026	0.026	0.000	0.000	0.000	0.000
244	A	260	SER	0	0.011	0.008	21.826	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	261	ARG	1	0.794	0.900	24.754	-0.223	-0.223	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.013	0.021	27.339	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)