FMO DATABASE

FMODB ID: 399GL

Calculation Name: 4U9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9C

Chain ID: A

ChEMBL ID:

UniProt ID:

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4580966.188429
FMO2-HF: Nuclear repulsion	4461644.357763
FMO2-HF: Total energy	-119321.830666
FMO2-MP2: Total energy	-119677.338995

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:41:PRO)

Summations of interaction energy for fragment #1(A:41: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.
-18.195	-8.302	4.82	-5.596	-9.115	-0.006

Interaction energy analysis for fragmet #1(A:41:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.001

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	43	ASN	0	-0.021	-0.019	2.545	-2.576	0.951	0.222	-1.629	-2.119	0.001
4	A	44	ARG	1	0.902	0.982	2.361	-14.035	-9.741	4.335	-3.220	-5.408	-0.002
5	A	45	PRO	0	0.069	0.051	3.543	-0.777	-0.564	0.021	-0.038	-0.197	0.000
6	A	46	ALA	0	-0.013	-0.018	6.863	0.406	0.406	0.000	0.000	0.000	0.000
7	A	47	VAL	0	0.027	0.023	8.790	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	48	GLY	0	0.091	0.040	10.484	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	49	ALA	0	-0.077	-0.021	8.257	0.059	0.059	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.025	0.013	9.872	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	51	MET	0	-0.005	0.022	8.334	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.813	0.873	11.972	0.069	0.069	0.000	0.000	0.000	0.000
13	A	53	LEU	0	-0.007	-0.020	14.458	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	54	PRO	0	-0.017	0.021	15.159	0.025	0.025	0.000	0.000	0.000	0.000
15	A	55	ARG	1	0.795	0.856	16.838	0.075	0.075	0.000	0.000	0.000	0.000
16	A	56	ARG	1	0.784	0.882	20.158	0.135	0.135	0.000	0.000	0.000	0.000
17	A	57	ASN	0	0.016	-0.006	21.134	0.017	0.017	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.023	-0.022	23.623	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	59	ALA	0	-0.033	0.004	26.969	0.005	0.005	0.000	0.000	0.000	0.000
20	A	60	SER	0	0.015	-0.009	28.901	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.011	-0.016	31.271	0.001	0.001	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.848	0.907	30.328	0.047	0.047	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.052	-0.017	30.840	0.004	0.004	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.812	-0.900	33.557	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.010	0.033	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	66	THR	0	-0.014	-0.018	35.178	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	67	GLU	-1	-0.875	-0.937	35.327	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	68	ILE	0	-0.044	-0.015	33.157	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	70	PRO	0	0.008	0.027	32.104	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	ASP	-1	-0.864	-0.951	33.242	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	72	LYS	1	0.885	0.940	34.114	0.070	0.070	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.842	0.913	29.206	0.092	0.092	0.000	0.000	0.000	0.000
33	A	74	GLN	0	0.026	0.008	27.482	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	75	ALA	0	0.001	0.002	25.384	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-0.737	-0.842	19.673	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.773	-0.851	23.133	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	78	HIS	0	-0.065	-0.054	18.089	0.012	0.012	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.019	0.007	15.507	0.003	0.003	0.000	0.000	0.000	0.000
39	A	80	PRO	0	0.004	0.003	13.439	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.002	0.000	10.638	0.028	0.028	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.860	0.904	7.983	0.307	0.307	0.000	0.000	0.000	0.000
42	A	83	GLU	-1	-0.732	-0.850	3.238	-1.696	-1.335	0.020	-0.083	-0.299	0.000
43	A	84	LYS	1	0.867	0.935	3.871	-0.517	-0.123	0.006	-0.140	-0.259	-0.001
44	A	85	ASP	-1	-0.838	-0.913	4.910	0.010	0.056	-0.001	-0.003	-0.041	0.000
45	A	86	ILE	0	-0.059	-0.016	4.382	-0.048	0.057	-0.001	-0.012	-0.092	0.000
46	A	87	LEU	0	-0.028	-0.006	6.290	0.291	0.291	0.000	0.000	0.000	0.000
47	A	88	PHE	0	-0.008	-0.028	2.949	-0.596	0.357	0.218	-0.471	-0.700	-0.004
48	A	89	LEU	0	-0.072	-0.030	8.080	0.057	0.057	0.000	0.000	0.000	0.000
49	A	90	ASP	-1	-0.858	-0.926	11.527	0.426	0.426	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.026	0.012	13.853	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	92	THR	0	-0.005	-0.035	17.578	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.009	-0.018	18.733	0.001	0.001	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.826	0.894	20.122	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.809	-0.877	19.354	0.155	0.155	0.000	0.000	0.000	0.000
55	A	96	GLN	0	-0.033	-0.012	14.689	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	97	ALA	0	0.052	0.022	17.286	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.843	-0.905	19.550	0.051	0.051	0.000	0.000	0.000	0.000
58	A	99	LYS	1	0.834	0.927	15.408	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	100	LEU	0	-0.001	0.006	14.333	0.000	0.000	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.910	0.947	18.186	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.833	0.897	18.952	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.970	0.988	13.987	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.028	-0.003	19.655	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	105	ASN	0	-0.036	-0.022	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	106	GLU	-1	-0.841	-0.907	19.905	0.120	0.120	0.000	0.000	0.000	0.000
66	A	107	ARG	1	0.769	0.893	21.866	0.034	0.034	0.000	0.000	0.000	0.000
67	A	108	TYR	0	-0.025	-0.045	24.031	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.051	0.023	27.313	0.000	0.000	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.908	-0.932	29.269	0.005	0.005	0.000	0.000	0.000	0.000
70	A	111	VAL	0	0.010	0.024	27.133	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.973	0.987	29.973	0.023	0.023	0.000	0.000	0.000	0.000
72	A	113	VAL	0	-0.020	-0.004	24.832	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.037	-0.015	26.719	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	THR	0	0.001	-0.013	24.536	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	116	SER	0	0.027	0.008	22.819	0.002	0.002	0.000	0.000	0.000	0.000
76	A	117	LYS	1	0.895	0.940	25.069	0.016	0.016	0.000	0.000	0.000	0.000
77	A	118	LYS	1	0.883	0.922	27.280	0.041	0.041	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.834	-0.911	25.464	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	120	GLU	-1	-0.753	-0.883	22.253	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	121	GLU	-1	-0.828	-0.883	26.685	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	122	LYS	1	0.820	0.915	28.756	0.085	0.085	0.000	0.000	0.000	0.000
82	A	123	TYR	0	0.006	-0.003	25.980	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	GLN	0	-0.066	-0.037	28.564	0.007	0.007	0.000	0.000	0.000	0.000
84	A	125	TYR	0	-0.015	-0.005	23.093	0.004	0.004	0.000	0.000	0.000	0.000
85	A	126	GLN	0	-0.051	-0.024	25.642	0.003	0.003	0.000	0.000	0.000	0.000
86	A	127	PHE	0	-0.037	-0.016	21.601	0.013	0.013	0.000	0.000	0.000	0.000
87	A	128	VAL	0	-0.015	0.010	18.660	0.007	0.007	0.000	0.000	0.000	0.000
88	A	129	ARG	1	0.845	0.920	18.614	0.034	0.034	0.000	0.000	0.000	0.000
89	A	130	ALA	0	0.021	0.020	17.803	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	131	GLY	0	0.050	0.025	18.373	0.007	0.007	0.000	0.000	0.000	0.000
91	A	132	TYR	0	-0.065	-0.054	18.737	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	133	VAL	0	-0.048	-0.023	19.441	0.020	0.020	0.000	0.000	0.000	0.000
93	A	134	PHE	0	0.029	0.014	20.908	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	135	THR	0	-0.001	-0.009	23.310	0.011	0.011	0.000	0.000	0.000	0.000
95	A	136	ARG	1	0.882	0.925	25.675	0.057	0.057	0.000	0.000	0.000	0.000
96	A	137	ALA	0	-0.030	-0.002	27.221	0.000	0.000	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.854	-0.946	29.243	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	139	GLY	0	-0.024	-0.011	32.897	0.004	0.004	0.000	0.000	0.000	0.000
99	A	140	LYS	1	0.798	0.893	29.844	0.008	0.008	0.000	0.000	0.000	0.000
100	A	141	ASP	-1	-0.776	-0.881	31.663	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	142	ASN	0	-0.066	-0.037	28.107	0.000	0.000	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.836	-0.892	22.152	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	144	LYS	1	0.804	0.879	26.604	0.020	0.020	0.000	0.000	0.000	0.000
104	A	145	GLU	-1	-0.895	-0.933	24.436	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	146	LYS	1	0.902	0.916	29.056	0.003	0.003	0.000	0.000	0.000	0.000
106	A	147	THR	0	-0.064	-0.017	32.492	0.002	0.002	0.000	0.000	0.000	0.000
107	A	148	SER	0	0.077	0.073	35.124	0.001	0.001	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.878	-0.943	37.336	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.055	0.013	36.285	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	151	LYS	1	0.806	0.879	34.137	0.039	0.039	0.000	0.000	0.000	0.000
111	A	152	GLU	-1	-0.862	-0.947	31.089	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	153	PHE	0	0.056	0.051	26.585	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	154	VAL	0	-0.021	-0.010	23.983	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	155	ASN	0	-0.046	-0.028	26.154	0.004	0.004	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.818	0.886	19.585	0.088	0.088	0.000	0.000	0.000	0.000
116	A	157	PHE	0	0.051	0.016	24.374	0.009	0.009	0.000	0.000	0.000	0.000
117	A	158	SER	0	0.049	0.045	24.342	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	159	TYR	0	0.035	0.031	24.200	0.004	0.004	0.000	0.000	0.000	0.000
119	A	160	ASP	-1	-0.746	-0.847	19.609	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	161	GLY	0	0.011	0.003	19.614	0.004	0.004	0.000	0.000	0.000	0.000
121	A	162	PHE	0	-0.028	-0.013	13.971	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	163	VAL	0	-0.006	0.009	14.935	0.017	0.017	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.009	-0.022	13.830	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	165	TYR	0	0.006	0.008	9.975	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	166	SER	0	-0.017	-0.037	13.746	0.015	0.015	0.000	0.000	0.000	0.000
126	A	167	GLY	0	0.008	0.007	15.352	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	168	GLU	-1	-0.819	-0.916	16.527	0.120	0.120	0.000	0.000	0.000	0.000
128	A	169	ARG	1	0.833	0.887	19.111	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	170	PRO	0	0.044	0.030	16.148	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.002	-0.016	18.433	0.010	0.010	0.000	0.000	0.000	0.000
131	A	172	GLN	0	-0.058	-0.042	18.938	0.013	0.013	0.000	0.000	0.000	0.000
132	A	173	SER	0	-0.020	-0.007	22.289	0.005	0.005	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.020	0.001	19.826	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	175	PRO	0	0.028	0.019	24.344	0.007	0.007	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.022	-0.012	25.756	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	177	ALA	0	-0.019	-0.016	27.678	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	178	GLY	0	0.009	0.017	29.492	0.003	0.003	0.000	0.000	0.000	0.000
138	A	179	THR	0	-0.023	-0.021	28.225	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	180	VAL	0	-0.009	0.005	26.594	0.006	0.006	0.000	0.000	0.000	0.000
140	A	181	GLN	0	-0.028	-0.015	26.817	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	182	TYR	0	-0.021	-0.041	23.695	0.004	0.004	0.000	0.000	0.000	0.000
142	A	183	SER	0	0.025	0.009	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	184	GLY	0	-0.020	-0.013	23.936	0.008	0.008	0.000	0.000	0.000	0.000
144	A	185	ASN	0	-0.031	0.013	22.099	0.008	0.008	0.000	0.000	0.000	0.000
145	A	186	TRP	0	-0.046	-0.031	18.956	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.021	0.018	18.344	0.019	0.019	0.000	0.000	0.000	0.000
147	A	188	TYR	0	0.010	0.002	16.720	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	189	MET	0	-0.006	0.028	14.718	0.055	0.055	0.000	0.000	0.000	0.000
149	A	190	THR	0	0.007	-0.006	15.340	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	191	ASP	-1	-0.794	-0.874	15.871	-0.283	-0.283	0.000	0.000	0.000	0.000
151	A	192	ALA	0	-0.009	0.016	16.948	0.024	0.024	0.000	0.000	0.000	0.000
152	A	193	LYS	1	0.917	0.937	20.055	0.216	0.216	0.000	0.000	0.000	0.000
153	A	194	ARG	1	0.821	0.920	22.545	0.103	0.103	0.000	0.000	0.000	0.000
154	A	195	HIS	0	-0.006	-0.011	26.000	0.006	0.006	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.761	0.876	20.313	0.213	0.213	0.000	0.000	0.000	0.000
156	A	197	THR	0	0.036	0.020	26.382	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.042	0.032	29.869	0.004	0.004	0.000	0.000	0.000	0.000
158	A	199	LYS	1	0.918	0.940	33.071	0.084	0.084	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.015	0.007	32.294	0.004	0.004	0.000	0.000	0.000	0.000
160	A	201	VAL	0	-0.003	-0.003	31.257	0.004	0.004	0.000	0.000	0.000	0.000
161	A	202	SER	0	0.003	0.002	32.061	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	203	SER	0	-0.008	-0.023	27.518	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	204	THR	0	-0.015	0.004	30.099	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.857	-0.928	32.908	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	206	LEU	0	-0.057	-0.026	27.817	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	207	GLY	0	0.007	0.013	28.797	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	208	TYR	0	-0.045	-0.022	23.872	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	209	THR	0	-0.045	-0.065	28.474	0.009	0.009	0.000	0.000	0.000	0.000
169	A	210	THR	0	0.018	-0.005	28.748	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	211	TYR	0	0.028	0.019	27.522	0.003	0.003	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.010	0.000	23.171	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.024	0.019	22.530	0.001	0.001	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.026	0.023	23.136	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.833	-0.923	23.552	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	216	ILE	0	-0.041	-0.018	21.272	0.002	0.002	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.033	0.032	18.788	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.021	0.007	19.768	0.024	0.024	0.000	0.000	0.000	0.000
178	A	219	THR	0	-0.005	-0.022	19.638	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.014	-0.021	20.795	0.006	0.006	0.000	0.000	0.000	0.000
180	A	221	TYR	0	0.021	0.001	19.982	0.007	0.007	0.000	0.000	0.000	0.000
181	A	222	GLU	-1	-0.799	-0.867	24.494	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	223	ALA	0	-0.023	0.000	25.729	0.001	0.001	0.000	0.000	0.000	0.000
183	A	224	ARG	1	0.909	0.948	27.389	0.088	0.088	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.837	-0.881	29.598	-0.123	-0.123	0.000	0.000	0.000	0.000
185	A	226	ALA	0	0.001	-0.007	29.236	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.794	-0.890	31.380	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	228	ASP	-1	-0.872	-0.942	32.270	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.710	0.847	33.305	0.071	0.071	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.850	-0.931	29.103	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.942	0.998	27.661	0.087	0.087	0.000	0.000	0.000	0.000
191	A	232	HIS	0	0.009	-0.005	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	233	PRO	0	0.020	0.027	24.773	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	234	ALA	0	-0.021	-0.019	22.577	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.828	-0.895	24.577	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	236	TYR	0	-0.014	-0.047	19.665	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.022	0.005	24.221	0.022	0.022	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.011	-0.006	21.743	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	239	ASP	-1	-0.761	-0.851	23.931	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	240	PHE	0	0.044	-0.004	22.249	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.851	-0.902	25.507	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	242	ASN	0	-0.106	-0.091	25.598	0.006	0.006	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.820	0.920	20.962	0.047	0.047	0.000	0.000	0.000	0.000
203	A	244	THR	0	0.001	-0.004	20.377	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	245	LEU	0	0.018	0.022	17.943	0.018	0.018	0.000	0.000	0.000	0.000
205	A	246	ASN	0	-0.018	-0.017	20.287	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	247	GLY	0	0.043	0.010	22.088	0.019	0.019	0.000	0.000	0.000	0.000
207	A	248	LYS	1	0.846	0.934	22.834	0.159	0.159	0.000	0.000	0.000	0.000
208	A	249	LEU	0	0.006	0.018	18.171	0.011	0.011	0.000	0.000	0.000	0.000
209	A	250	ILE	0	0.023	0.011	22.866	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.847	0.909	25.940	0.144	0.144	0.000	0.000	0.000	0.000
211	A	252	ASN	0	-0.045	-0.031	27.697	0.004	0.004	0.000	0.000	0.000	0.000
212	A	253	GLN	0	-0.015	-0.018	31.242	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	254	TYR	0	0.024	0.014	32.927	0.005	0.005	0.000	0.000	0.000	0.000
214	A	255	VAL	0	-0.004	0.005	35.454	0.000	0.000	0.000	0.000	0.000	0.000
215	A	256	GLN	0	-0.086	-0.064	38.899	0.005	0.005	0.000	0.000	0.000	0.000
216	A	257	ASN	0	0.010	-0.012	36.973	0.005	0.005	0.000	0.000	0.000	0.000
217	A	258	LYN	0	0.007	-0.006	37.880	0.003	0.003	0.000	0.000	0.000	0.000
218	A	259	SER	0	0.018	0.032	42.906	0.002	0.002	0.000	0.000	0.000	0.000
219	A	260	ASN	0	-0.024	-0.010	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	261	PRO	0	0.047	0.017	40.613	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	262	ASN	0	-0.023	-0.014	40.009	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.841	-0.901	41.180	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	264	PRO	0	-0.009	0.008	40.112	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.903	0.953	32.747	0.082	0.082	0.000	0.000	0.000	0.000
225	A	266	LYS	1	0.982	0.979	35.435	0.079	0.079	0.000	0.000	0.000	0.000
226	A	267	PRO	0	0.020	0.025	31.378	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	268	LEU	0	0.003	0.011	28.320	0.004	0.004	0.000	0.000	0.000	0.000
228	A	269	THR	0	0.014	-0.004	25.361	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	270	ILE	0	-0.069	-0.011	21.843	0.002	0.002	0.000	0.000	0.000	0.000
230	A	271	TYR	0	0.024	-0.002	17.422	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	272	ASP	-1	-0.826	-0.893	21.896	-0.184	-0.184	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.052	-0.034	17.117	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	274	THR	0	0.022	0.013	18.033	0.032	0.032	0.000	0.000	0.000	0.000
234	A	275	ALA	0	-0.005	-0.006	15.314	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	276	THR	0	0.035	0.031	15.319	0.036	0.036	0.000	0.000	0.000	0.000
236	A	277	LEU	0	-0.044	-0.037	15.560	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	278	ASP	-1	-0.913	-0.957	13.398	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	279	GLY	0	0.030	0.022	15.281	0.018	0.018	0.000	0.000	0.000	0.000
239	A	280	ASN	0	-0.062	-0.043	15.630	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	281	ARG	1	0.883	0.939	8.773	0.247	0.247	0.000	0.000	0.000	0.000
241	A	282	PHE	0	-0.006	0.001	13.103	0.010	0.010	0.000	0.000	0.000	0.000
242	A	283	THR	0	-0.013	-0.015	9.604	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	284	GLY	0	-0.003	-0.010	11.840	0.095	0.095	0.000	0.000	0.000	0.000
244	A	285	SER	0	-0.008	0.007	12.491	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	286	ALA	0	0.005	0.016	14.940	0.059	0.059	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.812	0.897	16.896	0.357	0.357	0.000	0.000	0.000	0.000
247	A	288	VAL	0	-0.022	-0.002	19.615	0.026	0.026	0.000	0.000	0.000	0.000
248	A	289	SER	0	0.010	-0.010	22.008	0.009	0.009	0.000	0.000	0.000	0.000
249	A	290	THR	0	0.051	0.007	25.442	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.797	-0.891	28.308	-0.159	-0.159	0.000	0.000	0.000	0.000
251	A	292	VAL	0	-0.038	-0.017	24.790	0.009	0.009	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.885	0.942	22.770	0.262	0.262	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.040	-0.029	27.913	0.010	0.010	0.000	0.000	0.000	0.000
254	A	295	GLN	0	-0.027	-0.012	31.433	0.004	0.004	0.000	0.000	0.000	0.000
255	A	296	HIS	1	0.815	0.919	29.400	0.143	0.143	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.064	0.026	29.275	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	298	ASP	-1	-0.891	-0.949	29.513	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.870	0.917	29.094	0.128	0.128	0.000	0.000	0.000	0.000
259	A	300	GLU	-1	-0.795	-0.890	26.071	-0.153	-0.153	0.000	0.000	0.000	0.000
260	A	301	TYR	0	-0.005	0.032	24.329	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.039	-0.019	24.248	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.073	-0.049	21.641	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	304	PHE	0	-0.040	-0.023	19.471	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	305	HIS	1	0.913	0.941	18.501	0.332	0.332	0.000	0.000	0.000	0.000
265	A	306	THR	0	-0.059	-0.039	16.379	0.029	0.029	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.809	-0.896	17.105	-0.366	-0.366	0.000	0.000	0.000	0.000
267	A	308	ALA	0	-0.003	-0.012	12.338	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.817	-0.901	13.146	-0.463	-0.463	0.000	0.000	0.000	0.000
269	A	310	GLN	0	0.013	-0.008	10.679	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	311	ARG	1	0.795	0.888	7.501	1.045	1.045	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.033	-0.003	9.315	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.808	-0.896	6.466	-1.082	-1.082	0.000	0.000	0.000	0.000
273	A	314	GLY	0	0.021	-0.003	9.963	0.018	0.018	0.000	0.000	0.000	0.000
274	A	315	GLY	0	-0.013	0.009	12.589	0.022	0.022	0.000	0.000	0.000	0.000
275	A	316	PHE	0	-0.008	-0.004	14.913	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	317	PHE	0	-0.030	-0.019	14.022	0.034	0.034	0.000	0.000	0.000	0.000
277	A	318	GLY	0	0.022	0.019	20.054	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.833	-0.884	23.534	0.047	0.047	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.013	-0.005	24.981	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	321	GLY	0	0.055	0.025	22.456	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	322	GLU	-1	-0.808	-0.888	23.370	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	323	GLU	-1	-0.739	-0.882	22.126	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.041	-0.001	18.509	0.004	0.004	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.010	-0.015	16.113	0.004	0.004	0.000	0.000	0.000	0.000
285	A	326	GLY	0	0.027	0.012	12.545	0.002	0.002	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.812	0.896	5.193	1.766	1.766	0.000	0.000	0.000	0.000
287	A	328	PHE	0	0.031	0.013	10.486	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	329	ILE	0	-0.018	-0.003	6.865	0.054	0.054	0.000	0.000	0.000	0.000
289	A	330	SER	0	0.011	0.003	10.324	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	331	ASN	0	0.013	-0.016	11.265	-0.182	-0.182	0.000	0.000	0.000	0.000
291	A	332	ASP	-1	-0.779	-0.831	11.988	-0.491	-0.491	0.000	0.000	0.000	0.000
292	A	333	ASN	0	-0.053	-0.042	8.406	-0.057	-0.057	0.000	0.000	0.000	0.000
293	A	334	SER	0	-0.016	-0.035	11.834	0.067	0.067	0.000	0.000	0.000	0.000
294	A	335	VAL	0	0.007	-0.002	13.954	0.064	0.064	0.000	0.000	0.000	0.000
295	A	336	PHE	0	0.008	0.005	8.573	-0.101	-0.101	0.000	0.000	0.000	0.000
296	A	337	GLY	0	0.011	0.005	12.625	0.105	0.105	0.000	0.000	0.000	0.000
297	A	338	VAL	0	-0.059	-0.025	12.729	-0.080	-0.080	0.000	0.000	0.000	0.000
298	A	339	PHE	0	-0.010	-0.012	14.060	0.037	0.037	0.000	0.000	0.000	0.000
299	A	340	ALA	0	0.049	0.029	16.915	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	341	GLY	0	0.022	0.020	19.613	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	342	LYS	1	0.847	0.910	22.670	0.051	0.051	0.000	0.000	0.000	0.000
302	A	343	GLN	0	-0.035	-0.011	25.507	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.812	0.896	27.938	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:PRO)