FMO DATABASE

FMODB ID: JLV49

Calculation Name: 4XWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q756Z6

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4562103.548522
FMO2-HF: Nuclear repulsion	4438767.085257
FMO2-HF: Total energy	-123336.463265
FMO2-MP2: Total energy	-123689.711348

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-1.131	0.523	-0.006	-0.794	-0.855	0.005

Interaction energy analysis for fragmet #1(A:2:THR)

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 : -0.023

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	4	ARG	1	0.962	0.979	3.685	-1.733	-0.079	-0.006	-0.794	-0.855	0.005
4	A	5	ASP	-1	-0.822	-0.911	6.137	0.850	0.850	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.022	0.018	8.356	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.029	-0.016	11.038	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.060	-0.028	10.347	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.002	-0.001	12.841	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.009	-0.012	14.161	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.851	-0.935	14.989	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.024	-0.017	11.895	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.021	-0.016	14.452	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.007	0.011	17.421	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.121	-0.049	13.536	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.038	-0.012	15.316	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.001	-0.001	19.549	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.909	-0.950	23.054	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.839	0.899	23.314	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.848	-0.923	22.652	0.095	0.095	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.055	0.033	24.454	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.059	-0.021	27.730	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.050	0.014	30.845	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.070	0.019	33.170	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.872	-0.914	36.557	0.014	0.014	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.037	-0.012	30.157	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.022	-0.012	35.203	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.056	-0.011	36.353	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.789	-0.886	38.300	0.013	0.013	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.066	-0.065	40.267	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.885	0.949	41.290	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.008	0.004	36.870	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.903	0.960	33.226	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.001	0.024	39.584	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.088	-0.059	42.904	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.044	0.018	39.091	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.060	-0.046	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.067	0.007	42.132	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.028	-0.025	40.658	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.759	-0.870	39.424	0.035	0.035	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.004	0.011	36.040	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.062	-0.040	32.613	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.010	0.002	33.917	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.013	-0.008	27.200	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.001	0.006	27.554	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.013	0.009	28.035	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.772	0.871	25.366	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.036	0.022	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.865	-0.920	29.280	0.073	0.073	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.040	-0.017	31.830	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.021	0.017	35.324	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.059	0.017	37.652	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.009	-0.010	39.442	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.846	-0.897	39.290	0.037	0.037	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.035	0.005	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.017	0.022	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.012	-0.025	43.813	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.033	0.026	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.027	-0.031	48.442	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.880	0.957	50.610	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.018	0.009	52.943	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.005	-0.044	55.743	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.910	0.956	56.427	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.907	0.952	57.126	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.040	0.050	58.262	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.015	-0.018	52.904	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.025	0.003	53.982	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.022	-0.013	52.146	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.017	0.010	50.250	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.026	0.007	47.640	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.013	-0.012	48.172	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.041	0.016	53.156	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.023	0.027	56.335	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.025	-0.014	58.428	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.051	0.042	60.022	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.056	-0.035	60.616	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.814	-0.894	64.397	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.020	0.009	63.858	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.115	-0.069	59.906	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.028	-0.005	62.215	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.807	-0.915	64.583	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.004	-0.010	66.706	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.876	-0.938	66.862	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.002	0.017	60.788	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.008	-0.007	62.381	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.008	0.004	63.185	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.019	0.005	61.139	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.010	-0.008	55.772	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.007	0.026	58.261	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.049	-0.027	59.577	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.057	-0.033	55.486	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.021	0.029	54.696	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.012	0.001	55.070	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.011	0.003	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.056	0.014	59.012	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.074	-0.023	60.639	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.026	-0.012	63.357	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.017	0.005	66.527	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.043	-0.052	67.599	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.068	-0.027	70.303	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.008	-0.001	71.947	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.025	0.018	74.933	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.032	-0.002	76.296	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.928	-0.971	77.014	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.841	-0.924	76.278	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.025	-0.009	69.619	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.010	-0.008	73.170	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.855	-0.907	74.961	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.033	-0.005	70.951	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.031	0.000	69.759	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.919	0.952	71.293	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.934	0.954	71.010	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.025	-0.012	66.375	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.795	0.888	67.279	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.833	0.917	70.520	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.001	0.014	66.658	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.824	-0.913	69.835	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.153	-0.081	65.775	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.097	0.060	67.885	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.088	-0.063	70.097	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.030	-0.012	62.544	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.776	-0.876	62.956	0.016	0.016	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.038	0.041	61.150	0.001	0.001	0.000	0.000	0.000	0.000
123	A	236	PRO	0	0.000	0.001	55.811	0.000	0.000	0.000	0.000	0.000	0.000
124	A	237	LEU	0	0.034	0.009	51.584	0.000	0.000	0.000	0.000	0.000	0.000
125	A	238	DAL	0	-0.034	-0.009	55.502	0.000	0.000	0.000	0.000	0.000	0.000
126	A	239	SER	0	0.000	-0.013	58.085	0.000	0.000	0.000	0.000	0.000	0.000
127	A	240	LYS	1	0.807	0.889	59.685	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	241	SER	0	-0.014	0.004	62.241	0.000	0.000	0.000	0.000	0.000	0.000
129	A	242	ALA	0	-0.045	-0.025	63.609	0.000	0.000	0.000	0.000	0.000	0.000
130	A	243	ASP	-1	-0.879	-0.943	64.614	0.011	0.011	0.000	0.000	0.000	0.000
131	A	244	THR	0	-0.007	-0.020	67.880	0.000	0.000	0.000	0.000	0.000	0.000
132	A	245	LYS	1	0.835	0.928	65.808	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	246	GLN	0	0.017	0.006	66.936	0.000	0.000	0.000	0.000	0.000	0.000
134	A	247	LEU	0	-0.002	0.004	63.185	0.000	0.000	0.000	0.000	0.000	0.000
135	A	248	LEU	0	-0.024	-0.001	60.207	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	249	CYS	0	-0.032	-0.011	64.068	0.001	0.001	0.000	0.000	0.000	0.000
137	A	250	GLY	0	0.041	0.018	63.869	0.000	0.000	0.000	0.000	0.000	0.000
138	A	251	ALA	0	-0.022	-0.009	64.869	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	ALA	0	-0.004	0.011	65.148	0.000	0.000	0.000	0.000	0.000	0.000
140	A	253	ILE	0	0.022	0.020	66.919	0.000	0.000	0.000	0.000	0.000	0.000
141	A	254	GLY	0	0.073	0.040	68.297	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	THR	0	-0.084	-0.064	68.415	0.000	0.000	0.000	0.000	0.000	0.000
143	A	256	ILE	0	-0.002	0.013	71.455	0.000	0.000	0.000	0.000	0.000	0.000
144	A	257	ASP	-1	-0.878	-0.954	75.003	0.007	0.007	0.000	0.000	0.000	0.000
145	A	258	ALA	0	-0.007	-0.007	77.985	0.000	0.000	0.000	0.000	0.000	0.000
146	A	259	ASP	-1	-0.812	-0.921	73.031	0.010	0.010	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.926	0.979	74.494	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	261	GLN	0	0.038	0.012	76.625	0.000	0.000	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.840	0.931	73.165	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	263	LEU	0	0.000	-0.002	70.605	0.000	0.000	0.000	0.000	0.000	0.000
151	A	264	ALA	0	0.015	0.010	74.251	0.000	0.000	0.000	0.000	0.000	0.000
152	A	265	MET	0	-0.023	0.000	77.027	0.000	0.000	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.037	-0.018	71.003	0.000	0.000	0.000	0.000	0.000	0.000
154	A	267	VAL	0	-0.008	-0.012	71.974	0.000	0.000	0.000	0.000	0.000	0.000
155	A	268	GLU	-1	-0.930	-0.948	73.873	0.009	0.009	0.000	0.000	0.000	0.000
156	A	269	ALA	0	-0.108	-0.050	74.230	0.000	0.000	0.000	0.000	0.000	0.000
157	A	270	GLY	0	-0.007	-0.009	72.328	0.000	0.000	0.000	0.000	0.000	0.000
158	A	271	LEU	0	-0.096	-0.041	67.606	0.000	0.000	0.000	0.000	0.000	0.000
159	A	272	ASP	-1	-0.744	-0.858	64.972	0.013	0.013	0.000	0.000	0.000	0.000
160	A	273	VAL	0	-0.040	-0.028	61.570	0.000	0.000	0.000	0.000	0.000	0.000
161	A	274	VAL	0	0.030	0.022	64.926	0.000	0.000	0.000	0.000	0.000	0.000
162	A	275	VAL	0	-0.036	-0.027	61.723	0.000	0.000	0.000	0.000	0.000	0.000
163	A	276	LEU	0	-0.029	-0.021	64.074	0.000	0.000	0.000	0.000	0.000	0.000
164	A	277	ASP	-1	-0.836	-0.899	63.822	0.014	0.014	0.000	0.000	0.000	0.000
165	A	278	SER	0	-0.020	-0.022	63.593	0.000	0.000	0.000	0.000	0.000	0.000
166	A	279	SER	0	0.017	0.024	61.762	0.000	0.000	0.000	0.000	0.000	0.000
167	A	280	GLN	0	0.030	0.008	60.796	0.001	0.001	0.000	0.000	0.000	0.000
168	A	281	GLY	0	0.049	0.024	61.555	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	282	ASN	0	-0.006	0.014	60.955	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	283	SER	0	0.014	0.011	63.034	0.000	0.000	0.000	0.000	0.000	0.000
171	A	284	VAL	0	0.068	0.019	66.787	0.000	0.000	0.000	0.000	0.000	0.000
172	A	285	PHE	0	0.023	0.015	69.721	0.000	0.000	0.000	0.000	0.000	0.000
173	A	286	GLN	0	0.081	0.038	63.875	0.000	0.000	0.000	0.000	0.000	0.000
174	A	287	ILE	0	-0.001	-0.003	65.118	0.000	0.000	0.000	0.000	0.000	0.000
175	A	288	ASN	0	-0.011	-0.019	67.694	0.000	0.000	0.000	0.000	0.000	0.000
176	A	289	MET	0	-0.035	0.004	69.605	0.000	0.000	0.000	0.000	0.000	0.000
177	A	290	ILE	0	-0.014	-0.011	63.954	0.000	0.000	0.000	0.000	0.000	0.000
178	A	291	LYS	1	0.964	0.986	67.613	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	292	TRP	0	0.049	0.027	69.970	0.000	0.000	0.000	0.000	0.000	0.000
180	A	293	ILE	0	0.027	0.010	68.887	0.000	0.000	0.000	0.000	0.000	0.000
181	A	294	LYS	1	0.815	0.907	64.759	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	295	GLU	-1	-0.950	-0.973	69.507	0.006	0.006	0.000	0.000	0.000	0.000
183	A	296	THR	0	-0.073	-0.029	72.891	0.000	0.000	0.000	0.000	0.000	0.000
184	A	297	PHE	0	-0.022	-0.028	71.559	0.000	0.000	0.000	0.000	0.000	0.000
185	A	298	PRO	0	0.033	0.024	69.917	0.000	0.000	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.951	-0.971	68.213	0.009	0.009	0.000	0.000	0.000	0.000
187	A	300	LEU	0	-0.064	-0.015	67.354	0.001	0.001	0.000	0.000	0.000	0.000
188	A	301	GLN	0	-0.022	0.009	61.159	0.000	0.000	0.000	0.000	0.000	0.000
189	A	302	VAL	0	0.036	0.001	63.592	0.000	0.000	0.000	0.000	0.000	0.000
190	A	303	ILE	0	-0.025	-0.007	58.669	0.000	0.000	0.000	0.000	0.000	0.000
191	A	304	ALA	0	0.004	0.008	60.562	0.000	0.000	0.000	0.000	0.000	0.000
192	A	305	GLY	0	-0.020	-0.003	59.685	0.001	0.001	0.000	0.000	0.000	0.000
193	A	306	ASN	0	0.003	-0.018	57.368	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	307	VAL	0	-0.024	-0.019	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	308	VAL	0	-0.008	-0.019	53.103	0.001	0.001	0.000	0.000	0.000	0.000
196	A	309	THR	0	0.016	-0.004	52.138	0.001	0.001	0.000	0.000	0.000	0.000
197	A	310	ARG	1	1.051	1.028	47.781	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	311	GLU	-1	-0.889	-0.954	52.813	0.009	0.009	0.000	0.000	0.000	0.000
199	A	312	GLN	0	-0.013	0.004	56.218	0.000	0.000	0.000	0.000	0.000	0.000
200	A	313	ALA	0	0.036	0.015	54.354	0.000	0.000	0.000	0.000	0.000	0.000
201	A	314	ALA	0	0.008	0.004	55.913	0.000	0.000	0.000	0.000	0.000	0.000
202	A	315	SER	0	-0.061	-0.036	57.294	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	316	LEU	0	0.027	0.001	59.817	0.000	0.000	0.000	0.000	0.000	0.000
204	A	317	ILE	0	-0.009	-0.002	54.970	0.000	0.000	0.000	0.000	0.000	0.000
205	A	318	HIS	0	-0.044	-0.016	59.435	0.000	0.000	0.000	0.000	0.000	0.000
206	A	319	ALA	0	-0.076	-0.043	61.756	0.000	0.000	0.000	0.000	0.000	0.000
207	A	320	GLY	0	0.015	0.010	62.811	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	ALA	0	-0.049	-0.006	60.113	0.000	0.000	0.000	0.000	0.000	0.000
209	A	322	ASP	-1	-0.815	-0.897	59.835	0.010	0.010	0.000	0.000	0.000	0.000
210	A	323	GLY	0	0.066	0.006	56.802	0.001	0.001	0.000	0.000	0.000	0.000
211	A	324	LEU	0	-0.043	-0.016	54.629	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	325	ARG	1	0.852	0.932	55.593	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	326	ILE	0	-0.001	-0.009	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	327	GLY	0	0.044	0.029	53.565	0.001	0.001	0.000	0.000	0.000	0.000
215	A	328	MET	0	0.011	0.025	54.312	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	341	ALA	0	0.011	-0.005	58.792	0.000	0.000	0.000	0.000	0.000	0.000
217	A	342	CYS	0	-0.033	-0.016	57.884	0.000	0.000	0.000	0.000	0.000	0.000
218	A	343	GLY	0	0.032	0.006	55.719	0.000	0.000	0.000	0.000	0.000	0.000
219	A	344	ARG	1	0.868	0.921	48.418	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	345	PRO	0	0.020	0.034	47.116	0.000	0.000	0.000	0.000	0.000	0.000
221	A	346	GLN	0	0.086	0.023	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	347	GLY	0	0.013	0.014	44.294	0.000	0.000	0.000	0.000	0.000	0.000
223	A	348	THR	0	0.046	0.019	44.229	0.000	0.000	0.000	0.000	0.000	0.000
224	A	349	ALA	0	-0.030	-0.006	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	350	VAL	0	-0.015	-0.007	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	351	TYR	0	0.017	0.006	41.117	0.000	0.000	0.000	0.000	0.000	0.000
227	A	352	ASN	0	-0.062	-0.045	45.303	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	353	VAL	0	-0.042	-0.010	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	354	THR	0	-0.002	-0.021	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	355	GLN	0	0.037	0.040	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	356	PHE	0	-0.002	0.007	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	357	ALA	0	0.031	-0.010	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	358	ASN	0	-0.018	-0.016	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.056	-0.023	47.322	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	360	PHE	0	-0.043	-0.017	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	361	GLY	0	-0.023	-0.007	51.626	0.000	0.000	0.000	0.000	0.000	0.000
237	A	362	VAL	0	-0.039	-0.021	52.797	0.000	0.000	0.000	0.000	0.000	0.000
238	A	363	PRO	0	-0.008	0.021	51.872	0.000	0.000	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.022	-0.009	51.060	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	365	ILE	0	0.033	0.015	51.655	0.001	0.001	0.000	0.000	0.000	0.000
241	A	366	ALA	0	-0.016	-0.014	49.481	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	367	ASP	-1	-0.808	-0.916	51.526	0.019	0.019	0.000	0.000	0.000	0.000
243	A	368	GLY	0	0.027	0.008	51.588	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	369	GLY	0	-0.033	-0.001	52.140	0.000	0.000	0.000	0.000	0.000	0.000
245	A	370	VAL	0	-0.011	-0.003	48.339	0.001	0.001	0.000	0.000	0.000	0.000
246	A	371	GLN	0	-0.036	-0.042	48.369	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	372	ASN	0	0.018	0.005	44.376	0.001	0.001	0.000	0.000	0.000	0.000
248	A	373	ILE	0	0.107	0.046	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.017	0.023	41.122	0.000	0.000	0.000	0.000	0.000	0.000
250	A	375	HIS	0	-0.012	-0.019	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	376	ILE	0	0.027	0.019	44.570	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	377	THR	0	0.043	0.011	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.855	0.944	38.134	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	379	ALA	0	-0.008	0.000	41.646	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	380	ILE	0	0.044	0.021	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	381	ALA	0	0.006	0.014	39.015	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	382	LEU	0	-0.057	-0.027	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	383	GLY	0	0.050	0.022	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	384	ALA	0	-0.069	-0.024	45.120	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.028	-0.015	47.034	0.001	0.001	0.000	0.000	0.000	0.000
261	A	386	THR	0	-0.001	0.000	49.421	0.001	0.001	0.000	0.000	0.000	0.000
262	A	387	VAL	0	-0.028	-0.016	48.019	0.000	0.000	0.000	0.000	0.000	0.000
263	A	388	MET	0	-0.020	0.015	51.403	0.000	0.000	0.000	0.000	0.000	0.000
264	A	389	MET	0	-0.062	-0.043	52.018	0.001	0.001	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.104	0.038	54.952	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	391	GLY	0	0.042	0.015	56.569	0.000	0.000	0.000	0.000	0.000	0.000
267	A	392	MET	0	-0.026	-0.004	50.077	0.000	0.000	0.000	0.000	0.000	0.000
268	A	393	LEU	0	-0.002	0.001	54.529	0.001	0.001	0.000	0.000	0.000	0.000
269	A	394	ALA	0	0.063	0.068	57.468	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	395	GLY	0	0.011	0.003	58.890	0.001	0.001	0.000	0.000	0.000	0.000
271	A	396	THR	0	-0.036	-0.029	57.598	0.000	0.000	0.000	0.000	0.000	0.000
272	A	397	THR	0	-0.031	-0.026	60.407	0.000	0.000	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.667	-0.823	61.350	0.020	0.020	0.000	0.000	0.000	0.000
274	A	399	SER	0	-0.115	-0.046	62.159	0.000	0.000	0.000	0.000	0.000	0.000
275	A	400	PRO	0	0.006	0.016	64.151	0.000	0.000	0.000	0.000	0.000	0.000
276	A	456	ASP	-1	-0.862	-0.937	59.681	0.022	0.022	0.000	0.000	0.000	0.000
277	A	457	LYS	1	0.779	0.887	54.251	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	458	GLY	0	-0.039	-0.009	56.632	0.001	0.001	0.000	0.000	0.000	0.000
279	A	459	SER	0	-0.074	-0.049	58.879	0.000	0.000	0.000	0.000	0.000	0.000
280	A	460	ILE	0	0.050	0.009	56.710	0.001	0.001	0.000	0.000	0.000	0.000
281	A	461	LYS	1	0.862	0.921	56.080	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	462	LYS	1	0.899	0.956	54.181	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	463	TYR	0	-0.011	-0.003	50.317	0.001	0.001	0.000	0.000	0.000	0.000
284	A	464	ILE	0	0.067	0.029	51.428	0.001	0.001	0.000	0.000	0.000	0.000
285	A	465	PRO	0	0.024	0.011	50.699	0.001	0.001	0.000	0.000	0.000	0.000
286	A	466	TYR	0	0.000	0.006	45.868	0.002	0.002	0.000	0.000	0.000	0.000
287	A	467	LEU	0	-0.021	-0.019	46.722	0.002	0.002	0.000	0.000	0.000	0.000
288	A	468	TYR	0	-0.021	-0.003	46.287	0.001	0.001	0.000	0.000	0.000	0.000
289	A	469	ASN	0	0.043	0.018	42.845	0.001	0.001	0.000	0.000	0.000	0.000
290	A	470	GLY	0	-0.006	-0.006	42.504	0.002	0.002	0.000	0.000	0.000	0.000
291	A	471	LEU	0	-0.022	-0.012	41.408	0.002	0.002	0.000	0.000	0.000	0.000
292	A	472	GLN	0	-0.015	-0.025	41.279	0.001	0.001	0.000	0.000	0.000	0.000
293	A	473	HIS	0	0.019	0.000	37.521	0.000	0.000	0.000	0.000	0.000	0.000
294	A	474	SER	0	-0.013	0.007	36.897	0.004	0.004	0.000	0.000	0.000	0.000
295	A	475	CYS	0	-0.059	-0.023	36.450	0.001	0.001	0.000	0.000	0.000	0.000
296	A	476	GLN	0	0.007	-0.012	34.352	0.001	0.001	0.000	0.000	0.000	0.000
297	A	477	ASP	-1	-0.922	-0.951	32.558	0.070	0.070	0.000	0.000	0.000	0.000
298	A	478	ILE	0	-0.074	-0.042	31.499	0.004	0.004	0.000	0.000	0.000	0.000
299	A	479	GLY	0	-0.007	0.014	32.038	0.001	0.001	0.000	0.000	0.000	0.000
300	A	480	VAL	0	-0.097	-0.052	32.989	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	481	ARG	1	0.886	0.893	35.095	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	482	SER	0	0.024	0.013	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	483	LEU	0	0.027	0.008	41.202	0.001	0.001	0.000	0.000	0.000	0.000
304	A	484	VAL	0	-0.009	0.004	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	485	GLU	-1	-0.766	-0.871	36.264	0.035	0.035	0.000	0.000	0.000	0.000
306	A	486	PHE	0	-0.036	-0.020	37.248	0.001	0.001	0.000	0.000	0.000	0.000
307	A	487	ARG	1	0.797	0.879	38.970	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	488	GLU	-1	-0.892	-0.947	39.253	0.020	0.020	0.000	0.000	0.000	0.000
309	A	489	LYS	1	0.858	0.921	33.390	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	490	VAL	0	-0.042	-0.019	35.137	0.001	0.001	0.000	0.000	0.000	0.000
311	A	491	ASP	-1	-0.823	-0.900	36.769	0.019	0.019	0.000	0.000	0.000	0.000
312	A	492	SER	0	-0.082	-0.031	34.761	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	493	GLY	0	0.010	0.011	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	494	SER	0	-0.032	-0.002	30.572	0.004	0.004	0.000	0.000	0.000	0.000
315	A	495	VAL	0	0.040	0.020	30.422	0.005	0.005	0.000	0.000	0.000	0.000
316	A	496	ARG	1	0.819	0.917	28.112	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	497	PHE	0	-0.024	-0.014	31.340	0.002	0.002	0.000	0.000	0.000	0.000
318	A	498	GLU	-1	-0.874	-0.931	28.057	0.069	0.069	0.000	0.000	0.000	0.000
319	A	499	PHE	0	-0.009	-0.011	31.835	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	500	ARG	1	0.875	0.938	32.935	-0.047	-0.047	0.000	0.000	0.000	0.000
321	A	501	THR	0	0.027	0.018	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	502	PRO	0	-0.008	-0.001	35.702	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)