FMO DATABASE

FMODB ID: 85JQY

Calculation Name: 5X5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5V

Chain ID: A

ChEMBL ID:

UniProt ID: G3G933

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3132957.328521
FMO2-HF: Nuclear repulsion	3036793.581705
FMO2-HF: Total energy	-96163.746815
FMO2-MP2: Total energy	-96442.235228

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-1.877	0.404	-0.014	-1.154	-1.113	0

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.029

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].
3	A	28	PHE	0	-0.021	-0.003	3.693	-1.103	1.178	-0.014	-1.154	-1.113
4	A	29	PRO	0	0.024	0.003	6.024	0.177	0.177	0.000	0.000	0.000
5	A	30	PRO	0	0.026	0.025	8.592	-0.041	-0.041	0.000	0.000	0.000
6	A	31	PRO	0	-0.010	-0.006	11.586	0.042	0.042	0.000	0.000	0.000
7	A	32	ALA	0	0.015	0.006	14.914	0.043	0.043	0.000	0.000	0.000
8	A	33	TYR	0	-0.032	-0.025	17.276	0.001	0.001	0.000	0.000	0.000
9	A	34	PRO	0	-0.005	0.004	20.723	0.008	0.008	0.000	0.000	0.000
10	A	35	TYR	0	-0.063	-0.057	20.943	0.004	0.004	0.000	0.000	0.000
11	A	36	THR	0	-0.042	-0.019	25.384	-0.001	-0.001	0.000	0.000	0.000
12	A	37	GLU	-1	-0.788	-0.870	24.446	-0.054	-0.054	0.000	0.000	0.000
13	A	38	SER	0	-0.046	-0.034	27.964	0.000	0.000	0.000	0.000	0.000
14	A	39	TRP	0	0.039	0.010	30.186	0.002	0.002	0.000	0.000	0.000
15	A	40	GLN	0	0.027	-0.009	32.387	0.008	0.008	0.000	0.000	0.000
16	A	41	LEU	0	-0.031	-0.007	30.104	-0.006	-0.006	0.000	0.000	0.000
17	A	42	THR	0	-0.108	-0.073	34.382	0.001	0.001	0.000	0.000	0.000
18	A	43	LEU	0	-0.038	-0.006	33.765	0.002	0.002	0.000	0.000	0.000
19	A	44	THR	0	0.031	0.014	36.192	-0.001	-0.001	0.000	0.000	0.000
20	A	45	THR	0	-0.052	-0.023	38.581	0.001	0.001	0.000	0.000	0.000
21	A	46	VAL	0	-0.010	-0.008	34.008	0.000	0.000	0.000	0.000	0.000
22	A	47	PRO	0	0.024	0.020	33.393	0.001	0.001	0.000	0.000	0.000
23	A	48	SER	0	0.031	0.012	35.795	0.005	0.005	0.000	0.000	0.000
24	A	49	PRO	0	-0.015	0.013	34.186	0.001	0.001	0.000	0.000	0.000
25	A	50	PHE	0	-0.053	-0.035	35.507	0.005	0.005	0.000	0.000	0.000
26	A	51	VAL	0	0.013	0.013	35.974	-0.002	-0.002	0.000	0.000	0.000
27	A	52	GLY	0	0.012	0.001	37.378	-0.003	-0.003	0.000	0.000	0.000
28	A	53	PRO	0	-0.035	-0.010	36.437	0.001	0.001	0.000	0.000	0.000
29	A	54	ALA	0	0.007	-0.007	32.021	0.000	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.884	-0.920	29.735	0.104	0.104	0.000	0.000	0.000
31	A	56	VAL	0	-0.023	-0.022	30.271	0.003	0.003	0.000	0.000	0.000
32	A	57	TYR	0	-0.047	-0.023	25.103	0.013	0.013	0.000	0.000	0.000
33	A	58	HIS	0	0.006	0.002	26.674	-0.009	-0.009	0.000	0.000	0.000
34	A	59	THR	0	0.003	-0.001	23.129	0.014	0.014	0.000	0.000	0.000
35	A	60	ARG	1	0.877	0.938	19.443	-0.337	-0.337	0.000	0.000	0.000
36	A	61	PRO	0	0.035	0.021	22.946	0.002	0.002	0.000	0.000	0.000
37	A	62	LEU	0	-0.054	-0.018	20.905	0.024	0.024	0.000	0.000	0.000
38	A	63	GLU	-1	-0.937	-0.963	18.170	0.379	0.379	0.000	0.000	0.000
39	A	64	ASP	-1	-0.771	-0.865	20.975	0.221	0.221	0.000	0.000	0.000
40	A	65	PRO	0	0.045	0.017	22.856	0.010	0.010	0.000	0.000	0.000
41	A	66	CYS	0	-0.124	-0.017	22.055	-0.014	-0.014	0.000	0.000	0.000
42	A	67	GLY	0	0.068	0.056	18.945	0.012	0.012	0.000	0.000	0.000
43	A	68	VAL	0	-0.032	-0.032	15.877	-0.023	-0.023	0.000	0.000	0.000
44	A	69	VAL	0	0.040	0.023	18.675	0.027	0.027	0.000	0.000	0.000
45	A	70	ALA	0	0.013	-0.005	17.318	-0.006	-0.006	0.000	0.000	0.000
46	A	71	LEU	0	-0.028	0.000	19.151	-0.003	-0.003	0.000	0.000	0.000
47	A	72	ILE	0	0.035	0.009	15.300	-0.013	-0.013	0.000	0.000	0.000
48	A	73	SER	0	0.041	0.008	19.532	0.012	0.012	0.000	0.000	0.000
49	A	74	ASP	-1	-0.820	-0.894	19.589	0.140	0.140	0.000	0.000	0.000
50	A	75	PRO	0	-0.040	-0.013	20.971	-0.008	-0.008	0.000	0.000	0.000
51	A	76	GLN	0	0.030	0.007	22.781	-0.025	-0.025	0.000	0.000	0.000
52	A	77	VAL	0	0.030	0.009	22.162	-0.013	-0.013	0.000	0.000	0.000
53	A	78	ASP	-1	-0.833	-0.926	21.821	0.064	0.064	0.000	0.000	0.000
54	A	79	ARG	1	0.928	0.977	23.808	-0.084	-0.084	0.000	0.000	0.000
55	A	80	LEU	0	0.035	0.019	27.251	-0.007	-0.007	0.000	0.000	0.000
56	A	81	LEU	0	-0.024	-0.001	22.793	-0.008	-0.008	0.000	0.000	0.000
57	A	82	ASN	0	-0.023	-0.038	24.695	-0.017	-0.017	0.000	0.000	0.000
58	A	83	GLU	-1	-0.933	-0.954	28.057	0.021	0.021	0.000	0.000	0.000
59	A	84	ALA	0	-0.010	-0.004	29.559	-0.004	-0.004	0.000	0.000	0.000
60	A	85	VAL	0	-0.027	-0.010	27.202	-0.007	-0.007	0.000	0.000	0.000
61	A	86	ALA	0	-0.033	-0.013	30.586	-0.004	-0.004	0.000	0.000	0.000
62	A	87	HIS	0	-0.058	-0.029	33.267	-0.003	-0.003	0.000	0.000	0.000
63	A	88	ARG	1	0.869	0.937	33.758	0.021	0.021	0.000	0.000	0.000
64	A	89	ARG	1	0.919	0.959	32.999	0.000	0.000	0.000	0.000	0.000
65	A	90	PRO	0	-0.039	-0.022	31.706	-0.001	-0.001	0.000	0.000	0.000
66	A	91	THR	0	-0.055	-0.033	29.685	-0.006	-0.006	0.000	0.000	0.000
67	A	92	TYR	0	0.043	0.034	23.346	0.008	0.008	0.000	0.000	0.000
68	A	93	ARG	1	0.897	0.961	29.557	-0.006	-0.006	0.000	0.000	0.000
69	A	94	ALA	0	0.026	-0.006	26.925	0.005	0.005	0.000	0.000	0.000
70	A	95	HIS	0	0.002	0.008	28.161	-0.003	-0.003	0.000	0.000	0.000
71	A	96	VAL	0	0.018	0.019	23.834	0.006	0.006	0.000	0.000	0.000
72	A	97	ALA	0	-0.005	0.001	27.064	-0.006	-0.006	0.000	0.000	0.000
73	A	98	TRP	0	0.009	0.005	22.505	0.010	0.010	0.000	0.000	0.000
74	A	99	TYR	0	-0.041	-0.052	28.625	-0.007	-0.007	0.000	0.000	0.000
75	A	100	ARG	1	0.853	0.932	28.709	-0.078	-0.078	0.000	0.000	0.000
76	A	101	ILE	0	-0.029	-0.023	32.939	-0.007	-0.007	0.000	0.000	0.000
77	A	102	ALA	0	0.016	0.003	35.541	0.004	0.004	0.000	0.000	0.000
78	A	103	ASP	-1	-0.915	-0.964	38.766	0.053	0.053	0.000	0.000	0.000
79	A	104	GLY	0	0.030	0.022	42.073	-0.003	-0.003	0.000	0.000	0.000
80	A	105	CYS	0	-0.120	-0.060	38.881	0.000	0.000	0.000	0.000	0.000
81	A	106	ALA	0	0.030	0.015	35.799	0.004	0.004	0.000	0.000	0.000
82	A	107	HIS	0	-0.032	-0.008	34.780	-0.002	-0.002	0.000	0.000	0.000
83	A	108	LEU	0	-0.010	-0.007	33.838	0.004	0.004	0.000	0.000	0.000
84	A	109	LEU	0	-0.027	-0.013	27.064	0.002	0.002	0.000	0.000	0.000
85	A	110	TYR	0	0.030	0.002	23.125	-0.002	-0.002	0.000	0.000	0.000
86	A	111	PHE	0	0.032	0.013	28.501	0.002	0.002	0.000	0.000	0.000
87	A	112	ILE	0	-0.008	0.018	23.944	-0.004	-0.004	0.000	0.000	0.000
88	A	113	GLU	-1	-0.752	-0.854	27.822	-0.001	-0.001	0.000	0.000	0.000
89	A	114	TYR	0	-0.024	-0.058	22.074	-0.005	-0.005	0.000	0.000	0.000
90	A	115	ALA	0	0.013	-0.010	27.947	0.005	0.005	0.000	0.000	0.000
91	A	116	ASP	-1	-0.832	-0.899	28.710	-0.054	-0.054	0.000	0.000	0.000
92	A	117	CYS	0	-0.060	-0.004	21.401	-0.004	-0.004	0.000	0.000	0.000
93	A	118	ASP	-1	-0.790	-0.910	23.799	-0.084	-0.084	0.000	0.000	0.000
94	A	119	PRO	0	-0.034	-0.016	24.003	0.000	0.000	0.000	0.000	0.000
95	A	120	ARG	1	0.919	0.960	23.886	0.063	0.063	0.000	0.000	0.000
96	A	121	GLN	0	-0.065	-0.019	19.294	-0.034	-0.034	0.000	0.000	0.000
97	A	122	VAL	0	0.034	0.016	15.143	0.018	0.018	0.000	0.000	0.000
98	A	123	PHE	0	0.035	0.001	18.571	-0.012	-0.012	0.000	0.000	0.000
99	A	124	GLY	0	0.079	0.045	19.320	-0.002	-0.002	0.000	0.000	0.000
100	A	125	ARG	1	0.895	0.973	17.912	0.186	0.186	0.000	0.000	0.000
101	A	127	ARG	1	0.937	0.953	24.571	0.062	0.062	0.000	0.000	0.000
102	A	128	ARG	1	0.830	0.900	26.973	0.038	0.038	0.000	0.000	0.000
103	A	129	ARG	1	0.817	0.879	20.397	0.050	0.050	0.000	0.000	0.000
104	A	130	THR	0	0.008	0.019	27.197	-0.004	-0.004	0.000	0.000	0.000
105	A	131	THR	0	0.040	0.019	26.217	-0.002	-0.002	0.000	0.000	0.000
106	A	132	PRO	0	-0.045	-0.016	23.095	0.005	0.005	0.000	0.000	0.000
107	A	133	MET	0	-0.063	-0.009	26.298	-0.005	-0.005	0.000	0.000	0.000
108	A	134	TRP	0	0.062	0.009	22.613	0.010	0.010	0.000	0.000	0.000
109	A	135	TRP	0	-0.021	0.002	28.907	-0.007	-0.007	0.000	0.000	0.000
110	A	136	THR	0	0.045	-0.002	29.057	0.007	0.007	0.000	0.000	0.000
111	A	137	PRO	0	0.006	0.008	28.705	0.004	0.004	0.000	0.000	0.000
112	A	138	SER	0	0.013	-0.004	27.172	0.007	0.007	0.000	0.000	0.000
113	A	139	ALA	0	0.018	0.026	24.631	0.010	0.010	0.000	0.000	0.000
114	A	140	ASP	-1	-0.831	-0.899	23.724	0.049	0.049	0.000	0.000	0.000
115	A	141	TYR	0	-0.104	-0.076	22.133	-0.001	-0.001	0.000	0.000	0.000
116	A	142	MET	0	-0.041	0.000	21.424	0.019	0.019	0.000	0.000	0.000
117	A	143	PHE	0	0.013	0.005	14.620	-0.013	-0.013	0.000	0.000	0.000
118	A	144	PRO	0	0.031	0.016	18.857	0.024	0.024	0.000	0.000	0.000
119	A	145	THR	0	-0.015	-0.036	14.753	0.003	0.003	0.000	0.000	0.000
120	A	146	GLU	-1	-0.948	-0.979	9.545	0.020	0.020	0.000	0.000	0.000
121	A	147	ASP	-1	-0.847	-0.906	13.551	0.136	0.136	0.000	0.000	0.000
122	A	148	GLU	-1	-0.811	-0.859	15.523	-0.037	-0.037	0.000	0.000	0.000
123	A	149	LEU	0	-0.010	0.005	18.198	-0.008	-0.008	0.000	0.000	0.000
124	A	150	GLY	0	0.012	0.011	18.673	0.007	0.007	0.000	0.000	0.000
125	A	151	LEU	0	-0.046	-0.013	19.594	-0.020	-0.020	0.000	0.000	0.000
126	A	152	LEU	0	-0.023	-0.002	14.112	0.032	0.032	0.000	0.000	0.000
127	A	153	MET	0	-0.004	-0.003	18.782	-0.028	-0.028	0.000	0.000	0.000
128	A	154	VAL	0	-0.028	-0.015	17.749	0.021	0.021	0.000	0.000	0.000
129	A	155	ALA	0	-0.005	0.002	20.437	-0.021	-0.021	0.000	0.000	0.000
130	A	156	PRO	0	-0.014	0.000	22.784	-0.018	-0.018	0.000	0.000	0.000
131	A	157	GLY	0	0.049	0.016	25.710	0.000	0.000	0.000	0.000	0.000
132	A	158	ARG	1	0.860	0.887	29.344	-0.103	-0.103	0.000	0.000	0.000
133	A	159	PHE	0	-0.076	-0.033	29.823	0.000	0.000	0.000	0.000	0.000
134	A	160	ASN	0	-0.025	0.011	28.027	-0.007	-0.007	0.000	0.000	0.000
135	A	161	GLU	-1	-0.776	-0.851	29.802	0.116	0.116	0.000	0.000	0.000
136	A	162	GLY	0	0.006	0.003	31.219	-0.009	-0.009	0.000	0.000	0.000
137	A	163	GLN	0	-0.048	-0.016	30.965	0.008	0.008	0.000	0.000	0.000
138	A	164	TYR	0	-0.043	-0.047	27.670	-0.011	-0.011	0.000	0.000	0.000
139	A	165	ARG	1	0.828	0.875	28.865	-0.067	-0.067	0.000	0.000	0.000
140	A	166	ARG	1	0.806	0.884	21.854	-0.138	-0.138	0.000	0.000	0.000
141	A	167	LEU	0	-0.025	-0.014	27.800	0.000	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.012	0.004	24.596	-0.002	-0.002	0.000	0.000	0.000
143	A	169	SER	0	-0.005	-0.009	27.586	-0.001	-0.001	0.000	0.000	0.000
144	A	170	VAL	0	0.040	0.009	26.714	-0.006	-0.006	0.000	0.000	0.000
145	A	171	ASP	-1	-0.836	-0.939	29.909	-0.004	-0.004	0.000	0.000	0.000
146	A	172	GLY	0	-0.058	-0.025	33.167	0.000	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.004	0.021	32.471	0.002	0.002	0.000	0.000	0.000
148	A	174	ASN	0	0.003	-0.002	31.807	-0.001	-0.001	0.000	0.000	0.000
149	A	175	ILE	0	0.008	0.013	27.117	0.001	0.001	0.000	0.000	0.000
150	A	176	LEU	0	0.001	0.006	29.601	0.000	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.047	-0.017	25.755	0.006	0.006	0.000	0.000	0.000
152	A	178	ASP	-1	-0.719	-0.814	28.804	0.085	0.085	0.000	0.000	0.000
153	A	179	PHE	0	-0.024	-0.024	22.809	0.012	0.012	0.000	0.000	0.000
154	A	180	MET	0	-0.007	-0.002	27.661	-0.010	-0.010	0.000	0.000	0.000
155	A	181	VAL	0	-0.013	-0.009	25.911	0.014	0.014	0.000	0.000	0.000
156	A	182	ALA	0	0.018	0.013	28.290	-0.012	-0.012	0.000	0.000	0.000
157	A	183	LEU	0	-0.023	-0.024	26.126	0.014	0.014	0.000	0.000	0.000
158	A	184	PRO	0	0.074	0.038	29.015	-0.012	-0.012	0.000	0.000	0.000
159	A	185	GLU	-1	-0.847	-0.926	32.002	0.087	0.087	0.000	0.000	0.000
160	A	186	GLY	0	-0.031	-0.016	34.641	0.002	0.002	0.000	0.000	0.000
161	A	187	GLN	0	-0.017	0.004	29.290	0.004	0.004	0.000	0.000	0.000
162	A	188	GLU	-1	-0.865	-0.937	29.203	0.095	0.095	0.000	0.000	0.000
163	A	190	PRO	0	0.034	0.002	26.907	-0.008	-0.008	0.000	0.000	0.000
164	A	191	PHE	0	0.002	-0.007	21.236	-0.007	-0.007	0.000	0.000	0.000
165	A	192	ALA	0	0.028	0.021	26.224	-0.001	-0.001	0.000	0.000	0.000
166	A	193	ARG	1	0.753	0.849	25.845	-0.071	-0.071	0.000	0.000	0.000
167	A	194	VAL	0	0.058	0.015	28.426	0.000	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.859	-0.895	31.119	0.050	0.050	0.000	0.000	0.000
169	A	196	GLN	0	0.039	-0.004	31.068	-0.006	-0.006	0.000	0.000	0.000
170	A	197	HIS	0	0.047	0.042	32.508	-0.004	-0.004	0.000	0.000	0.000
171	A	198	ARG	1	0.906	0.941	34.292	-0.056	-0.056	0.000	0.000	0.000
172	A	199	THR	0	-0.015	0.004	37.015	-0.001	-0.001	0.000	0.000	0.000
173	A	200	TYR	0	0.007	0.000	35.077	-0.003	-0.003	0.000	0.000	0.000
174	A	201	LYS	1	0.882	0.954	36.046	-0.052	-0.052	0.000	0.000	0.000
175	A	202	PHE	0	0.025	-0.003	31.789	0.001	0.001	0.000	0.000	0.000
176	A	203	GLY	0	0.054	0.046	35.388	-0.001	-0.001	0.000	0.000	0.000
177	A	204	ALA	0	-0.035	-0.017	37.939	0.002	0.002	0.000	0.000	0.000
178	A	206	TRP	0	0.010	-0.005	38.514	-0.005	-0.005	0.000	0.000	0.000
179	A	207	SER	0	0.095	0.042	40.798	0.002	0.002	0.000	0.000	0.000
180	A	208	ASP	-1	-0.760	-0.879	41.965	0.033	0.033	0.000	0.000	0.000
181	A	209	ASP	-1	-0.828	-0.906	42.976	0.027	0.027	0.000	0.000	0.000
182	A	210	SER	0	-0.016	-0.019	43.352	-0.003	-0.003	0.000	0.000	0.000
183	A	211	PHE	0	0.003	-0.009	37.194	-0.002	-0.002	0.000	0.000	0.000
184	A	212	LYS	1	0.793	0.896	41.781	-0.032	-0.032	0.000	0.000	0.000
185	A	213	ARG	1	0.840	0.945	44.323	-0.023	-0.023	0.000	0.000	0.000
186	A	214	GLY	0	0.024	0.020	42.532	-0.002	-0.002	0.000	0.000	0.000
187	A	215	VAL	0	-0.044	-0.022	39.081	-0.001	-0.001	0.000	0.000	0.000
188	A	216	ASP	-1	-0.820	-0.904	39.272	0.010	0.010	0.000	0.000	0.000
189	A	217	VAL	0	0.045	0.011	33.595	0.002	0.002	0.000	0.000	0.000
190	A	218	MET	0	-0.006	-0.014	34.098	0.001	0.001	0.000	0.000	0.000
191	A	219	ARG	1	0.781	0.906	36.758	-0.013	-0.013	0.000	0.000	0.000
192	A	220	PHE	0	-0.022	-0.028	37.467	0.001	0.001	0.000	0.000	0.000
193	A	221	LEU	0	-0.026	0.003	31.454	0.004	0.004	0.000	0.000	0.000
194	A	222	THR	0	-0.014	-0.014	31.215	-0.005	-0.005	0.000	0.000	0.000
195	A	223	PRO	0	0.001	-0.001	29.650	0.004	0.004	0.000	0.000	0.000
196	A	224	PHE	0	0.002	-0.007	23.553	0.000	0.000	0.000	0.000	0.000
197	A	225	TYR	0	-0.012	0.001	21.248	-0.011	-0.011	0.000	0.000	0.000
198	A	226	GLN	0	0.032	-0.002	19.917	0.016	0.016	0.000	0.000	0.000
199	A	227	GLN	0	0.011	-0.006	13.728	-0.036	-0.036	0.000	0.000	0.000
200	A	228	PRO	0	0.038	0.029	13.691	0.015	0.015	0.000	0.000	0.000
201	A	229	PRO	0	0.011	-0.006	15.365	0.012	0.012	0.000	0.000	0.000
202	A	230	HIS	0	-0.029	-0.014	17.739	0.009	0.009	0.000	0.000	0.000
203	A	231	ARG	1	0.930	0.951	9.691	-0.171	-0.171	0.000	0.000	0.000
204	A	232	GLU	-1	-0.828	-0.900	11.717	0.048	0.048	0.000	0.000	0.000
205	A	233	VAL	0	-0.026	0.005	15.861	0.004	0.004	0.000	0.000	0.000
206	A	234	VAL	0	0.001	0.005	18.198	0.007	0.007	0.000	0.000	0.000
207	A	235	ASN	0	-0.038	-0.048	12.296	0.055	0.055	0.000	0.000	0.000
208	A	236	TYR	0	0.003	0.011	16.151	0.008	0.008	0.000	0.000	0.000
209	A	237	TRP	0	-0.022	-0.009	18.302	0.001	0.001	0.000	0.000	0.000
210	A	238	TYR	0	-0.037	-0.044	15.491	0.013	0.013	0.000	0.000	0.000
211	A	239	ARG	1	0.944	0.968	12.689	-0.145	-0.145	0.000	0.000	0.000
212	A	240	LYS	1	0.873	0.952	17.536	-0.042	-0.042	0.000	0.000	0.000
213	A	241	ASN	0	-0.081	-0.039	20.962	-0.011	-0.011	0.000	0.000	0.000
214	A	242	GLY	0	0.003	0.007	19.556	0.008	0.008	0.000	0.000	0.000
215	A	243	ARG	1	0.799	0.880	17.388	-0.235	-0.235	0.000	0.000	0.000
216	A	244	THR	0	-0.012	-0.025	10.957	-0.036	-0.036	0.000	0.000	0.000
217	A	245	LEU	0	-0.003	0.007	11.383	0.028	0.028	0.000	0.000	0.000
218	A	246	PRO	0	0.039	0.024	10.559	0.082	0.082	0.000	0.000	0.000
219	A	247	ARG	1	0.949	0.972	5.362	-1.447	-1.447	0.000	0.000	0.000
220	A	248	ALA	0	0.005	0.008	7.744	0.148	0.148	0.000	0.000	0.000
221	A	249	TYR	0	0.023	-0.010	10.076	-0.140	-0.140	0.000	0.000	0.000
222	A	250	ALA	0	-0.011	0.004	13.698	0.001	0.001	0.000	0.000	0.000
223	A	251	ALA	0	0.007	0.002	16.230	-0.036	-0.036	0.000	0.000	0.000
224	A	252	ALA	0	0.020	0.006	18.666	0.003	0.003	0.000	0.000	0.000
225	A	253	THR	0	-0.038	-0.016	22.279	0.010	0.010	0.000	0.000	0.000
226	A	254	PRO	0	0.035	0.019	24.739	-0.010	-0.010	0.000	0.000	0.000
227	A	255	TYR	0	-0.007	0.003	25.069	-0.007	-0.007	0.000	0.000	0.000
228	A	256	ALA	0	0.026	0.011	28.050	0.012	0.012	0.000	0.000	0.000
229	A	257	ILE	0	-0.035	-0.029	24.156	0.003	0.003	0.000	0.000	0.000
230	A	258	ASP	-1	-0.912	-0.953	28.085	0.194	0.194	0.000	0.000	0.000
231	A	259	PRO	0	-0.031	-0.005	30.621	-0.004	-0.004	0.000	0.000	0.000
232	A	260	ALA	0	0.012	0.005	32.982	-0.003	-0.003	0.000	0.000	0.000
233	A	261	ARG	1	0.889	0.939	35.785	-0.086	-0.086	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)