FMO DATABASE

FMODB ID: R5RZ8

Calculation Name: 4JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JG5

Chain ID: A

ChEMBL ID:

UniProt ID: A6LHQ6

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4860881.137034
FMO2-HF: Nuclear repulsion	4731615.934347
FMO2-HF: Total energy	-129265.202687
FMO2-MP2: Total energy	-129645.988337

3D Structure Molmil

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:29:PRO)

Summations of interaction energy for fragment #1(A:29: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.
-7.763	-4.436	0.247	-1.287	-2.285	-0.002

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.012

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	31	GLU	-1	-0.906	-0.965	2.787	-5.832	-2.597	0.247	-1.265	-2.216	-0.002
4	A	32	GLY	0	-0.022	-0.007	4.343	0.455	0.547	0.000	-0.022	-0.069	0.000
5	A	33	ALA	0	0.006	0.023	7.317	0.391	0.391	0.000	0.000	0.000	0.000
6	A	34	LYS	1	0.803	0.899	8.883	0.744	0.744	0.000	0.000	0.000	0.000
7	A	35	LEU	0	-0.007	0.003	11.470	0.086	0.086	0.000	0.000	0.000	0.000
8	A	36	SER	0	-0.016	0.012	15.087	0.018	0.018	0.000	0.000	0.000	0.000
9	A	37	VAL	0	-0.001	-0.012	18.187	0.016	0.016	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.015	0.025	21.357	0.013	0.013	0.000	0.000	0.000	0.000
11	A	39	VAL	0	-0.015	-0.015	24.696	0.001	0.001	0.000	0.000	0.000	0.000
12	A	40	LYS	1	0.882	0.917	27.369	0.129	0.129	0.000	0.000	0.000	0.000
13	A	41	ALA	0	0.034	0.029	31.137	0.000	0.000	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.068	-0.044	33.345	0.001	0.001	0.000	0.000	0.000	0.000
15	A	43	GLY	0	0.026	0.031	35.665	0.005	0.005	0.000	0.000	0.000	0.000
16	A	44	THR	0	0.004	-0.018	39.268	0.004	0.004	0.000	0.000	0.000	0.000
17	A	45	ALA	0	0.068	0.046	39.785	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	46	THR	0	0.002	-0.017	40.684	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.886	0.956	37.144	0.108	0.108	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.011	0.000	41.834	0.000	0.000	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.003	0.001	45.228	0.000	0.000	0.000	0.000	0.000	0.000
22	A	50	ASN	0	0.021	-0.014	47.301	0.005	0.005	0.000	0.000	0.000	0.000
23	A	51	PRO	0	0.014	0.002	48.353	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	52	ASN	0	-0.037	0.012	50.281	0.003	0.003	0.000	0.000	0.000	0.000
25	A	53	ASP	-1	-0.776	-0.891	45.813	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	54	VAL	0	-0.054	-0.008	45.476	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	55	ASN	0	-0.044	-0.007	45.129	0.006	0.006	0.000	0.000	0.000	0.000
28	A	56	GLU	-1	-0.805	-0.889	39.212	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	57	LEU	0	-0.029	-0.008	42.957	0.002	0.002	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.853	-0.909	41.088	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	59	GLY	0	0.073	0.032	38.428	0.004	0.004	0.000	0.000	0.000	0.000
32	A	60	GLU	-1	-0.697	-0.808	37.216	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	61	ALA	0	0.003	0.008	35.396	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.074	-0.044	33.908	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	63	ILE	0	-0.033	-0.006	27.755	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ASN	0	-0.015	-0.024	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	65	ASN	0	-0.055	-0.026	24.551	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	66	LEU	0	0.046	0.036	22.998	0.007	0.007	0.000	0.000	0.000	0.000
39	A	67	ALA	0	-0.012	-0.018	20.529	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	68	VAL	0	0.007	0.013	17.286	0.009	0.009	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.009	0.004	16.807	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	70	VAL	0	0.019	0.010	14.042	0.020	0.020	0.000	0.000	0.000	0.000
43	A	71	PHE	0	0.038	0.019	14.272	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	72	ASN	0	0.076	0.016	14.358	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.825	-0.889	15.865	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.040	-0.042	19.194	0.011	0.011	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.021	0.003	19.181	0.021	0.021	0.000	0.000	0.000	0.000
48	A	76	THR	0	-0.027	0.004	17.807	0.007	0.007	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.799	-0.885	10.622	-0.353	-0.353	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.000	0.003	12.732	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.027	-0.004	10.157	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.039	0.029	9.543	-0.217	-0.217	0.000	0.000	0.000	0.000
53	A	81	TYR	0	-0.010	-0.011	11.636	0.094	0.094	0.000	0.000	0.000	0.000
54	A	82	LYS	1	0.816	0.902	13.407	0.340	0.340	0.000	0.000	0.000	0.000
55	A	83	TRP	0	-0.017	-0.009	16.007	0.029	0.029	0.000	0.000	0.000	0.000
56	A	84	GLU	-1	-0.814	-0.914	18.922	-0.316	-0.316	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.000	0.006	21.156	0.010	0.010	0.000	0.000	0.000	0.000
58	A	86	LEU	0	-0.003	0.007	23.976	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.038	-0.043	26.884	0.017	0.017	0.000	0.000	0.000	0.000
60	A	88	GLY	0	-0.015	-0.002	30.387	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.007	0.018	29.417	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	GLU	-1	-0.825	-0.932	31.467	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	91	HIS	0	-0.040	-0.008	33.687	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.056	-0.041	30.591	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	93	ALA	0	-0.026	0.002	26.858	0.006	0.006	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.018	-0.002	21.903	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	95	ILE	0	-0.037	0.005	18.610	0.012	0.012	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.031	0.010	18.106	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	97	ASP	-1	-0.823	-0.913	13.034	-0.640	-0.640	0.000	0.000	0.000	0.000
70	A	98	VAL	0	-0.014	-0.004	12.861	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	99	PRO	0	0.020	0.010	8.022	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	100	THR	0	-0.046	-0.035	9.227	0.232	0.232	0.000	0.000	0.000	0.000
73	A	101	THR	0	0.003	-0.019	5.455	0.050	0.050	0.000	0.000	0.000	0.000
74	A	102	LYS	1	0.780	0.879	6.080	0.357	0.357	0.000	0.000	0.000	0.000
75	A	103	ALA	0	0.063	0.049	8.769	0.112	0.112	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.029	-0.019	12.017	0.113	0.113	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.776	0.875	14.344	0.224	0.224	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.004	0.005	15.617	0.000	0.000	0.000	0.000	0.000	0.000
79	A	107	ARG	1	0.819	0.911	17.363	0.218	0.218	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.030	0.024	17.651	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	109	ILE	0	-0.021	-0.007	19.764	0.033	0.033	0.000	0.000	0.000	0.000
82	A	110	VAL	0	0.028	0.018	21.018	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	111	LEU	0	-0.017	-0.017	23.020	0.023	0.023	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.052	0.022	24.770	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	113	ASN	0	-0.041	-0.031	27.282	0.007	0.007	0.000	0.000	0.000	0.000
86	A	114	VAL	0	0.017	0.017	24.267	0.010	0.010	0.000	0.000	0.000	0.000
87	A	115	PRO	0	0.017	-0.004	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	ARG	1	0.876	0.924	21.005	0.063	0.063	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.832	-0.902	20.800	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	118	LEU	0	-0.026	0.006	21.241	0.004	0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.048	0.010	18.049	0.005	0.005	0.000	0.000	0.000	0.000
92	A	120	SER	0	-0.073	-0.037	16.532	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	121	THR	0	-0.011	0.002	17.204	0.019	0.019	0.000	0.000	0.000	0.000
94	A	122	VAL	0	-0.032	0.014	17.794	0.016	0.016	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.066	-0.049	17.022	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	124	THR	0	-0.022	-0.022	16.852	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	125	TYR	0	-0.040	-0.045	19.181	0.000	0.000	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.858	-0.937	21.284	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	127	GLU	-1	-0.779	-0.846	21.586	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.022	0.013	21.469	0.004	0.004	0.000	0.000	0.000	0.000
101	A	129	GLN	0	-0.023	-0.023	23.572	0.010	0.010	0.000	0.000	0.000	0.000
102	A	130	THR	0	-0.101	-0.055	26.697	0.009	0.009	0.000	0.000	0.000	0.000
103	A	131	ARG	1	0.745	0.852	21.894	0.093	0.093	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.008	-0.005	28.100	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	133	VAL	0	-0.017	-0.005	30.744	0.001	0.001	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.772	-0.865	32.466	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.025	0.016	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.049	-0.042	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.072	-0.038	33.348	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	138	GLN	0	-0.030	-0.023	33.313	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	139	SER	0	0.003	-0.010	37.261	0.005	0.005	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.003	-0.012	38.473	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	141	THR	0	0.027	0.018	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	ASN	0	-0.046	-0.020	32.284	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.013	0.030	34.408	0.005	0.005	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.016	-0.008	29.553	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	145	MET	0	-0.045	-0.017	30.170	0.005	0.005	0.000	0.000	0.000	0.000
118	A	146	SER	0	-0.013	-0.034	27.784	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	147	SER	0	0.007	0.004	25.684	0.004	0.004	0.000	0.000	0.000	0.000
120	A	148	GLN	0	-0.068	-0.030	27.302	0.010	0.010	0.000	0.000	0.000	0.000
121	A	149	VAL	0	-0.020	0.012	23.347	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	150	ILE	0	0.003	0.004	22.731	0.011	0.011	0.000	0.000	0.000	0.000
123	A	151	VAL	0	-0.007	0.001	21.833	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	152	THR	0	-0.012	-0.005	19.036	0.012	0.012	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.792	0.874	21.799	0.228	0.228	0.000	0.000	0.000	0.000
126	A	154	SER	0	0.006	-0.024	21.105	0.011	0.011	0.000	0.000	0.000	0.000
127	A	155	ALA	0	-0.070	-0.030	16.337	0.002	0.002	0.000	0.000	0.000	0.000
128	A	156	LEU	0	-0.002	0.002	13.755	0.019	0.019	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.009	-0.027	14.367	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	158	GLU	-1	-0.962	-1.004	9.579	-1.153	-1.153	0.000	0.000	0.000	0.000
131	A	159	GLU	-1	-0.943	-0.963	10.115	-0.939	-0.939	0.000	0.000	0.000	0.000
132	A	160	ASP	-1	-0.883	-0.919	12.514	-0.652	-0.652	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.011	0.018	13.383	0.162	0.162	0.000	0.000	0.000	0.000
134	A	162	TYR	0	-0.032	-0.051	16.664	0.020	0.020	0.000	0.000	0.000	0.000
135	A	163	LEU	0	0.004	0.001	19.949	0.014	0.014	0.000	0.000	0.000	0.000
136	A	164	GLY	0	0.040	0.023	22.629	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	TYR	0	0.007	-0.006	21.763	0.009	0.009	0.000	0.000	0.000	0.000
138	A	166	THR	0	0.008	-0.011	26.036	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.957	-0.974	28.659	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.031	-0.008	23.097	0.003	0.003	0.000	0.000	0.000	0.000
141	A	169	GLY	0	-0.015	-0.010	27.108	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	170	ASP	-1	-0.946	-0.985	27.255	-0.222	-0.222	0.000	0.000	0.000	0.000
143	A	171	GLN	0	-0.029	-0.008	23.445	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	172	ASN	0	-0.067	-0.026	22.382	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	173	VAL	0	0.047	0.006	18.810	0.009	0.009	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.772	-0.860	22.017	-0.244	-0.244	0.000	0.000	0.000	0.000
147	A	175	GLY	0	0.063	0.046	25.108	0.021	0.021	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.069	-0.029	24.707	0.017	0.017	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.012	-0.019	26.192	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.894	-0.914	28.499	-0.161	-0.161	0.000	0.000	0.000	0.000
151	A	179	PRO	0	-0.067	-0.036	27.729	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	180	ILE	0	0.006	0.004	24.196	0.012	0.012	0.000	0.000	0.000	0.000
153	A	181	LEU	0	-0.001	0.001	27.571	0.006	0.006	0.000	0.000	0.000	0.000
154	A	182	LEU	0	-0.022	-0.011	26.349	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	183	THR	0	0.010	-0.013	30.417	0.009	0.009	0.000	0.000	0.000	0.000
156	A	184	ARG	1	0.794	0.889	32.774	0.087	0.087	0.000	0.000	0.000	0.000
157	A	185	VAL	0	-0.002	0.002	31.967	0.001	0.001	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.024	0.013	35.050	0.005	0.005	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.017	-0.002	38.245	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.744	0.827	41.736	0.061	0.061	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.021	-0.006	44.665	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.734	-0.840	48.279	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.015	-0.011	50.925	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	VAL	0	-0.006	-0.008	53.635	0.001	0.001	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.062	-0.033	56.186	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	ILE	0	0.055	0.031	59.326	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	SER	0	-0.030	-0.021	62.217	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.023	-0.039	65.880	0.000	0.000	0.000	0.000	0.000	0.000
169	A	197	ARG	1	0.849	0.921	65.410	0.027	0.027	0.000	0.000	0.000	0.000
170	A	198	PHE	0	0.042	0.015	70.791	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.013	-0.005	74.756	0.001	0.001	0.000	0.000	0.000	0.000
172	A	200	GLY	0	-0.029	-0.014	77.136	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	-0.009	-0.007	75.226	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	PRO	0	-0.017	-0.029	78.355	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	PHE	0	-0.002	0.012	75.864	0.001	0.001	0.000	0.000	0.000	0.000
176	A	204	ALA	0	-0.031	-0.005	77.190	0.000	0.000	0.000	0.000	0.000	0.000
177	A	205	GLY	0	-0.020	-0.009	77.189	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	ARG	1	0.788	0.889	75.744	0.017	0.017	0.000	0.000	0.000	0.000
179	A	207	GLU	-1	-0.846	-0.912	71.850	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	208	VAL	0	-0.015	-0.013	66.862	0.001	0.001	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.820	0.900	66.263	0.018	0.018	0.000	0.000	0.000	0.000
182	A	210	ILE	0	0.005	-0.005	60.557	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	ASP	-1	-0.796	-0.871	63.063	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	212	ALA	0	0.004	-0.008	57.698	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.027	-0.007	54.560	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	GLY	0	0.074	0.035	52.673	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	ILE	0	-0.035	-0.012	48.201	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	216	TYR	0	0.020	-0.006	50.546	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	ASN	0	0.040	-0.003	49.049	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	MET	0	0.000	0.032	44.893	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	219	LYS	1	0.844	0.931	40.961	0.047	0.047	0.000	0.000	0.000	0.000
192	A	220	THR	0	0.010	-0.002	40.220	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.838	0.920	36.003	0.043	0.043	0.000	0.000	0.000	0.000
194	A	222	SER	0	0.017	0.001	33.943	0.002	0.002	0.000	0.000	0.000	0.000
195	A	223	TYR	0	0.028	0.018	30.688	0.001	0.001	0.000	0.000	0.000	0.000
196	A	224	TYR	0	0.022	0.005	27.484	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	225	PHE	0	-0.002	0.013	25.197	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	226	SER	0	0.041	0.019	29.075	0.009	0.009	0.000	0.000	0.000	0.000
199	A	227	GLU	-1	-0.824	-0.892	27.062	-0.142	-0.142	0.000	0.000	0.000	0.000
200	A	228	ALA	0	0.022	0.019	29.219	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.772	-0.886	31.945	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	230	TRP	0	-0.101	-0.043	32.865	0.005	0.005	0.000	0.000	0.000	0.000
203	A	231	GLY	0	-0.007	0.014	34.228	0.008	0.008	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.841	-0.915	35.192	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	233	THR	0	-0.049	-0.031	32.556	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	234	GLU	-1	-0.766	-0.869	35.029	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	235	ALA	0	0.012	0.021	36.153	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	PRO	0	0.003	-0.007	36.313	0.003	0.003	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.900	-0.961	37.317	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	238	ALA	0	0.011	0.008	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	239	VAL	0	-0.046	0.003	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	240	ARG	1	0.875	0.928	41.813	0.035	0.035	0.000	0.000	0.000	0.000
213	A	241	ASN	0	0.040	0.024	47.107	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	242	SER	0	-0.041	-0.032	48.126	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.936	-0.962	48.809	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.935	-0.960	51.075	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.030	-0.019	52.296	0.000	0.000	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.022	-0.022	54.517	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	PHE	0	-0.020	-0.018	55.912	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	GLU	-1	-0.945	-0.956	60.105	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.927	-0.970	63.585	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	250	LEU	0	-0.050	-0.010	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.036	-0.018	64.069	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	VAL	0	-0.030	-0.008	65.414	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	ASN	0	-0.015	-0.015	67.773	0.000	0.000	0.000	0.000	0.000	0.000
226	A	254	ASP	-1	-0.762	-0.850	69.458	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	255	GLY	0	-0.012	-0.010	69.780	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	THR	0	-0.055	-0.014	64.937	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	SER	0	0.000	-0.010	64.001	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	258	ILE	0	0.007	0.004	59.767	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	SER	0	-0.013	-0.016	59.208	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	260	ASN	0	-0.024	-0.014	56.845	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	261	THR	0	-0.012	0.000	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	PRO	0	-0.022	-0.006	53.975	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	263	PHE	0	0.014	0.012	50.969	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	VAL	0	0.022	0.014	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	265	HIS	0	-0.031	-0.019	45.811	0.002	0.002	0.000	0.000	0.000	0.000
238	A	266	TYR	0	-0.010	-0.030	41.349	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	267	VAL	0	-0.010	-0.015	42.523	0.004	0.004	0.000	0.000	0.000	0.000
240	A	268	MET	0	-0.018	0.004	35.461	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.755	-0.866	38.408	-0.073	-0.073	0.000	0.000	0.000	0.000
242	A	270	ASN	0	-0.053	-0.037	40.829	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	MET	0	-0.057	-0.032	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	LYS	1	0.804	0.873	38.419	0.066	0.066	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.039	-0.038	44.521	0.002	0.002	0.000	0.000	0.000	0.000
246	A	274	ASP	-1	-0.924	-0.964	45.949	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	275	ASP	-1	-0.883	-0.909	47.479	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	276	HIS	1	0.893	0.949	48.474	0.038	0.038	0.000	0.000	0.000	0.000
249	A	277	THR	0	-0.017	-0.019	47.091	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	MET	0	-0.039	-0.016	49.461	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	ILE	0	-0.012	0.010	52.271	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.024	0.005	54.311	0.001	0.001	0.000	0.000	0.000	0.000
253	A	281	VAL	0	0.013	-0.005	56.536	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	LYS	1	0.946	1.008	59.448	0.019	0.019	0.000	0.000	0.000	0.000
255	A	283	ALA	0	0.020	0.005	61.801	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	THR	0	-0.021	-0.020	64.975	0.001	0.001	0.000	0.000	0.000	0.000
257	A	285	LEU	0	-0.013	0.027	68.707	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	ARG	1	0.907	0.935	71.238	0.017	0.017	0.000	0.000	0.000	0.000
259	A	287	GLY	0	0.007	0.014	74.063	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ASN	0	0.008	-0.004	77.590	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	SER	0	-0.071	-0.035	80.906	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	SER	0	0.013	0.017	83.590	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	TYR	0	-0.033	-0.030	79.624	0.000	0.000	0.000	0.000	0.000	0.000
264	A	292	GLN	0	-0.043	-0.031	77.234	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	ASP	-1	-0.772	-0.874	72.534	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	294	HIS	0	-0.012	0.002	72.084	0.000	0.000	0.000	0.000	0.000	0.000
267	A	295	THR	0	-0.030	-0.041	66.334	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	LYS	1	0.820	0.901	66.171	0.021	0.021	0.000	0.000	0.000	0.000
269	A	297	ILE	0	-0.010	-0.006	59.720	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	298	PHE	0	0.018	0.011	62.024	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	THR	0	-0.025	-0.029	57.427	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	ALA	0	0.035	0.018	57.083	0.001	0.001	0.000	0.000	0.000	0.000
273	A	301	VAL	0	-0.020	-0.006	52.449	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	302	ILE	0	0.030	0.011	50.320	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	ASN	0	-0.022	-0.032	48.674	0.001	0.001	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.013	0.010	51.914	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	305	GLY	0	0.030	0.019	53.962	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	GLY	0	0.025	0.019	51.432	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	LEU	0	-0.021	-0.016	48.816	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	GLN	0	-0.086	-0.045	52.456	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	ASN	0	-0.049	-0.021	54.487	0.002	0.002	0.000	0.000	0.000	0.000
282	A	310	GLY	0	-0.007	0.011	53.635	0.000	0.000	0.000	0.000	0.000	0.000
283	A	311	TYR	0	-0.059	-0.027	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	312	ASP	-1	-0.811	-0.869	44.237	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	313	HIS	0	-0.014	-0.002	45.068	0.001	0.001	0.000	0.000	0.000	0.000
286	A	314	ASN	0	0.028	0.023	47.287	0.001	0.001	0.000	0.000	0.000	0.000
287	A	315	PHE	0	-0.019	-0.018	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	316	ILE	0	0.032	0.021	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	317	ARG	1	0.906	0.926	38.682	0.079	0.079	0.000	0.000	0.000	0.000
290	A	318	ARG	1	0.802	0.882	31.776	0.108	0.108	0.000	0.000	0.000	0.000
291	A	319	ASN	0	-0.039	-0.050	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	320	TYR	0	-0.058	-0.042	39.354	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.001	0.003	43.199	0.001	0.001	0.000	0.000	0.000	0.000
294	A	322	TYR	0	-0.016	-0.033	44.906	0.001	0.001	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.826	0.899	49.334	0.055	0.055	0.000	0.000	0.000	0.000
296	A	324	LEU	0	0.000	-0.009	52.029	0.001	0.001	0.000	0.000	0.000	0.000
297	A	325	ARG	1	0.905	0.951	55.057	0.039	0.039	0.000	0.000	0.000	0.000
298	A	326	ILE	0	0.036	0.019	57.542	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.057	-0.040	61.201	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	PHE	0	0.059	0.040	63.445	0.000	0.000	0.000	0.000	0.000	0.000
301	A	329	ASP	-1	-0.851	-0.934	67.607	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	330	GLY	0	0.000	-0.011	70.882	0.001	0.001	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.927	-0.961	71.176	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	332	SER	0	-0.029	-0.020	68.390	0.000	0.000	0.000	0.000	0.000	0.000
305	A	333	PHE	0	-0.023	-0.018	67.718	0.000	0.000	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.834	-0.910	72.219	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	335	ASN	0	-0.065	-0.046	75.594	0.000	0.000	0.000	0.000	0.000	0.000
308	A	336	ILE	0	0.020	0.011	74.836	0.001	0.001	0.000	0.000	0.000	0.000
309	A	337	PRO	0	0.014	0.003	79.148	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	VAL	0	0.007	0.011	81.741	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.013	-0.001	81.939	0.000	0.000	0.000	0.000	0.000	0.000
312	A	340	PRO	0	-0.034	-0.008	83.747	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	PRO	0	-0.020	-0.027	69.569	0.000	0.000	0.000	0.000	0.000	0.000
314	A	349	GLU	-1	-0.951	-0.976	64.965	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	350	PRO	0	-0.051	-0.031	64.282	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	GLU	-1	-0.866	-0.930	64.780	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	352	VAL	0	-0.029	-0.006	60.436	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	353	ASP	-1	-0.815	-0.891	63.130	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	354	THR	0	-0.018	-0.008	59.949	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	355	ASN	0	-0.076	-0.046	60.969	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	356	LEU	0	0.006	0.023	59.721	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ASN	0	0.058	0.035	61.639	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	358	ILE	0	0.011	-0.002	56.221	0.000	0.000	0.000	0.000	0.000	0.000
324	A	359	ALA	0	-0.053	-0.022	58.716	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	VAL	0	-0.008	-0.012	52.186	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	-0.026	0.011	52.790	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	VAL	0	0.022	0.017	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	363	VAL	0	-0.051	-0.027	47.609	0.001	0.001	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.021	0.005	44.190	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	365	TRP	0	-0.028	-0.021	40.163	0.003	0.003	0.000	0.000	0.000	0.000
331	A	366	GLY	0	0.014	0.012	40.778	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	367	PRO	0	0.037	0.030	39.126	0.004	0.004	0.000	0.000	0.000	0.000
333	A	368	VAL	0	0.006	-0.009	41.934	0.002	0.002	0.000	0.000	0.000	0.000
334	A	369	MET	0	-0.062	-0.035	42.589	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	370	GLN	0	0.063	0.037	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	371	HIS	0	0.028	0.018	35.868	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)