FMO DATABASE

FMODB ID: 39MKL

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	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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4563013.495676
FMO2-HF: Nuclear repulsion	4439676.425167
FMO2-HF: Total energy	-123337.070509
FMO2-MP2: Total energy	-123690.355387

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.
-4.489	-1.69	-0.014	-1.574	-1.211	0.009

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 : 0.011 / q_NPA : 0.006

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	0.934	0.963	3.792	-4.166	-1.367	-0.014	-1.574	-1.211	0.009
4	A	5	ASP	-1	-0.829	-0.913	6.328	-0.317	-0.317	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.021	0.013	8.240	0.126	0.126	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.027	-0.016	11.297	0.070	0.070	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.059	-0.024	10.595	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.005	-0.004	13.039	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.005	-0.008	14.336	0.037	0.037	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.845	-0.937	15.195	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.007	-0.001	12.201	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.016	-0.013	14.618	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.010	0.011	17.562	0.025	0.025	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.117	-0.053	13.578	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.042	-0.013	14.948	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	0.000	19.627	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.865	-0.907	23.113	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.863	0.926	23.375	0.046	0.046	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.847	-0.924	22.597	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.052	0.025	24.444	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.067	-0.021	27.720	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.042	-0.015	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.057	0.012	33.146	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.858	-0.901	36.572	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.003	0.019	29.905	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.020	-0.003	35.090	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.056	-0.009	36.341	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.748	-0.837	38.423	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.069	-0.060	40.252	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.885	0.942	41.348	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.040	-0.043	36.853	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.886	0.948	33.810	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.005	0.021	39.581	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.080	-0.051	42.899	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.024	0.009	39.216	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.066	-0.073	43.332	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.077	0.013	42.148	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.016	0.004	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.738	-0.831	39.387	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.019	0.025	36.045	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.054	-0.037	32.715	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.007	-0.001	33.977	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.018	-0.008	27.261	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.003	0.007	27.641	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.006	0.006	28.193	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.789	0.882	25.559	0.063	0.063	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.030	0.023	28.456	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.873	-0.934	29.604	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.041	-0.009	32.044	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.021	0.018	35.513	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.057	0.010	37.839	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.007	-0.007	39.613	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.882	-0.917	39.454	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.032	0.007	39.670	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.009	0.014	42.266	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.004	-0.021	43.861	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.026	0.024	47.006	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.022	-0.028	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.838	0.930	50.786	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.009	0.004	53.141	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.018	-0.045	55.857	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.820	0.896	56.619	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.922	0.962	57.316	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.029	0.043	58.580	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.015	-0.018	53.048	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.020	0.010	54.184	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.015	-0.016	52.331	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.020	0.012	50.407	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.021	0.009	47.758	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.006	-0.010	48.321	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.040	0.014	53.291	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.014	-0.009	56.378	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.035	-0.010	58.395	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.036	0.044	60.057	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.040	-0.020	60.578	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.814	-0.899	64.427	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.010	0.001	64.080	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.115	-0.071	59.836	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.021	0.001	62.390	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.779	-0.885	64.628	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.011	-0.010	66.812	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.870	-0.937	66.439	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.002	0.018	60.633	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.003	-0.006	62.508	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.006	0.010	63.328	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.010	0.000	61.306	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.018	-0.011	55.950	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.001	0.022	58.409	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.044	-0.023	59.740	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.060	-0.034	55.672	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.025	0.033	54.852	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.010	0.002	55.235	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.011	-0.004	56.341	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.048	0.022	59.148	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.061	-0.018	60.641	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.023	-0.010	63.399	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.028	-0.013	66.666	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.029	-0.054	67.633	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.069	-0.026	70.305	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.020	-0.009	71.973	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.006	-0.032	74.964	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.024	-0.005	76.331	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.928	-0.968	77.053	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.810	-0.877	76.219	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.009	-0.002	69.648	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.005	-0.007	73.236	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.841	-0.906	75.104	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.038	-0.009	71.072	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.024	-0.006	69.865	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.915	0.952	71.445	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.939	0.959	71.041	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.033	-0.014	66.443	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.789	0.879	67.368	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.818	0.908	70.685	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.003	0.018	66.676	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.824	-0.920	70.005	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.157	-0.078	65.796	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.098	0.062	67.978	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.090	-0.063	70.230	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.033	-0.013	62.699	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.773	-0.874	63.020	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.058	0.045	61.313	0.000	0.000	0.000	0.000	0.000	0.000
123	A	236	PRO	0	-0.009	-0.004	55.974	0.000	0.000	0.000	0.000	0.000	0.000
124	A	237	LEU	0	0.038	0.013	51.745	0.000	0.000	0.000	0.000	0.000	0.000
125	A	238	DAL	0	-0.038	-0.006	55.684	0.000	0.000	0.000	0.000	0.000	0.000
126	A	239	SER	0	-0.002	-0.005	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	240	LYS	1	0.806	0.883	59.862	0.014	0.014	0.000	0.000	0.000	0.000
128	A	241	SER	0	-0.019	-0.003	62.433	0.000	0.000	0.000	0.000	0.000	0.000
129	A	242	ALA	0	-0.046	-0.020	63.877	0.000	0.000	0.000	0.000	0.000	0.000
130	A	243	ASP	-1	-0.867	-0.938	64.896	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	244	THR	0	-0.021	-0.021	68.117	0.000	0.000	0.000	0.000	0.000	0.000
132	A	245	LYS	1	0.823	0.917	66.069	0.011	0.011	0.000	0.000	0.000	0.000
133	A	246	GLN	0	0.043	0.023	67.126	0.000	0.000	0.000	0.000	0.000	0.000
134	A	247	LEU	0	0.005	0.008	63.235	0.000	0.000	0.000	0.000	0.000	0.000
135	A	248	LEU	0	-0.029	-0.009	60.368	0.000	0.000	0.000	0.000	0.000	0.000
136	A	249	CYS	0	-0.033	-0.018	64.227	0.000	0.000	0.000	0.000	0.000	0.000
137	A	250	GLY	0	0.035	0.019	63.992	0.000	0.000	0.000	0.000	0.000	0.000
138	A	251	ALA	0	-0.019	-0.008	65.009	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	ALA	0	-0.008	0.009	65.180	0.000	0.000	0.000	0.000	0.000	0.000
140	A	253	ILE	0	0.028	0.025	66.948	0.000	0.000	0.000	0.000	0.000	0.000
141	A	254	GLY	0	0.081	0.048	68.316	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	THR	0	-0.053	-0.052	68.388	0.000	0.000	0.000	0.000	0.000	0.000
143	A	256	ILE	0	-0.012	0.008	71.455	0.000	0.000	0.000	0.000	0.000	0.000
144	A	257	ASP	-1	-0.794	-0.911	75.003	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	258	ALA	0	0.005	0.006	78.005	0.000	0.000	0.000	0.000	0.000	0.000
146	A	259	ASP	-1	-0.808	-0.922	73.222	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.827	0.922	74.943	0.004	0.004	0.000	0.000	0.000	0.000
148	A	261	GLN	0	0.038	0.009	76.628	0.000	0.000	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.822	0.917	72.937	0.005	0.005	0.000	0.000	0.000	0.000
150	A	263	LEU	0	0.002	-0.005	70.559	0.000	0.000	0.000	0.000	0.000	0.000
151	A	264	ALA	0	0.010	0.010	74.253	0.000	0.000	0.000	0.000	0.000	0.000
152	A	265	MET	0	-0.018	0.001	77.090	0.000	0.000	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.030	-0.016	70.969	0.000	0.000	0.000	0.000	0.000	0.000
154	A	267	VAL	0	-0.016	-0.016	72.041	0.000	0.000	0.000	0.000	0.000	0.000
155	A	268	GLU	-1	-0.932	-0.952	73.966	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	269	ALA	0	-0.105	-0.046	74.389	0.000	0.000	0.000	0.000	0.000	0.000
157	A	270	GLY	0	-0.005	-0.006	72.500	0.000	0.000	0.000	0.000	0.000	0.000
158	A	271	LEU	0	-0.092	-0.040	67.701	0.000	0.000	0.000	0.000	0.000	0.000
159	A	272	ASP	-1	-0.737	-0.849	65.113	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	273	VAL	0	-0.037	-0.029	61.590	0.000	0.000	0.000	0.000	0.000	0.000
161	A	274	VAL	0	0.034	0.024	65.007	0.000	0.000	0.000	0.000	0.000	0.000
162	A	275	VAL	0	-0.033	-0.026	61.701	0.000	0.000	0.000	0.000	0.000	0.000
163	A	276	LEU	0	-0.022	-0.017	64.080	0.000	0.000	0.000	0.000	0.000	0.000
164	A	277	ASP	-1	-0.831	-0.887	63.829	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	278	SER	0	-0.006	-0.013	63.603	0.000	0.000	0.000	0.000	0.000	0.000
166	A	279	SER	0	0.020	0.026	61.757	0.000	0.000	0.000	0.000	0.000	0.000
167	A	280	GLN	0	0.011	0.002	60.790	0.000	0.000	0.000	0.000	0.000	0.000
168	A	281	GLY	0	0.043	0.024	61.541	0.000	0.000	0.000	0.000	0.000	0.000
169	A	282	ASN	0	0.006	0.010	60.916	0.000	0.000	0.000	0.000	0.000	0.000
170	A	283	SER	0	0.015	0.007	63.014	0.000	0.000	0.000	0.000	0.000	0.000
171	A	284	VAL	0	0.067	0.018	66.767	0.000	0.000	0.000	0.000	0.000	0.000
172	A	285	PHE	0	0.016	0.011	69.698	0.000	0.000	0.000	0.000	0.000	0.000
173	A	286	GLN	0	0.065	0.026	63.785	0.000	0.000	0.000	0.000	0.000	0.000
174	A	287	ILE	0	-0.006	-0.004	65.021	0.000	0.000	0.000	0.000	0.000	0.000
175	A	288	ASN	0	-0.016	-0.023	67.752	0.000	0.000	0.000	0.000	0.000	0.000
176	A	289	MET	0	-0.021	0.017	69.646	0.000	0.000	0.000	0.000	0.000	0.000
177	A	290	ILE	0	-0.021	-0.014	64.078	0.000	0.000	0.000	0.000	0.000	0.000
178	A	291	LYS	1	0.957	0.981	67.692	0.006	0.006	0.000	0.000	0.000	0.000
179	A	292	TRP	0	0.055	0.037	70.112	0.000	0.000	0.000	0.000	0.000	0.000
180	A	293	ILE	0	0.025	0.011	69.150	0.000	0.000	0.000	0.000	0.000	0.000
181	A	294	LYS	1	0.795	0.889	65.045	0.009	0.009	0.000	0.000	0.000	0.000
182	A	295	GLU	-1	-0.950	-0.972	69.668	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	296	THR	0	-0.078	-0.035	73.050	0.000	0.000	0.000	0.000	0.000	0.000
184	A	297	PHE	0	-0.018	-0.027	71.810	0.000	0.000	0.000	0.000	0.000	0.000
185	A	298	PRO	0	0.037	0.027	70.073	0.000	0.000	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.952	-0.973	68.394	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	300	LEU	0	-0.047	-0.007	67.552	0.000	0.000	0.000	0.000	0.000	0.000
188	A	301	GLN	0	-0.012	0.013	61.394	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	302	VAL	0	0.032	0.004	63.743	0.000	0.000	0.000	0.000	0.000	0.000
190	A	303	ILE	0	-0.016	-0.002	58.865	0.000	0.000	0.000	0.000	0.000	0.000
191	A	304	ALA	0	-0.001	0.004	60.615	0.000	0.000	0.000	0.000	0.000	0.000
192	A	305	GLY	0	-0.003	0.008	59.685	0.000	0.000	0.000	0.000	0.000	0.000
193	A	306	ASN	0	0.005	-0.012	57.627	0.000	0.000	0.000	0.000	0.000	0.000
194	A	307	VAL	0	-0.022	-0.019	55.085	0.000	0.000	0.000	0.000	0.000	0.000
195	A	308	VAL	0	-0.009	-0.018	53.087	0.000	0.000	0.000	0.000	0.000	0.000
196	A	309	THR	0	-0.017	-0.033	52.123	0.000	0.000	0.000	0.000	0.000	0.000
197	A	310	ARG	1	1.002	1.000	47.795	0.007	0.007	0.000	0.000	0.000	0.000
198	A	311	GLU	-1	-0.810	-0.897	52.788	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	312	GLN	0	-0.005	0.000	56.192	0.000	0.000	0.000	0.000	0.000	0.000
200	A	313	ALA	0	0.041	0.017	54.348	0.000	0.000	0.000	0.000	0.000	0.000
201	A	314	ALA	0	0.010	0.004	55.946	0.000	0.000	0.000	0.000	0.000	0.000
202	A	315	SER	0	-0.055	-0.027	57.404	0.000	0.000	0.000	0.000	0.000	0.000
203	A	316	LEU	0	0.019	-0.004	59.927	0.000	0.000	0.000	0.000	0.000	0.000
204	A	317	ILE	0	-0.011	-0.004	55.166	0.000	0.000	0.000	0.000	0.000	0.000
205	A	318	HIS	0	-0.037	-0.012	59.569	0.000	0.000	0.000	0.000	0.000	0.000
206	A	319	ALA	0	-0.073	-0.037	61.880	0.000	0.000	0.000	0.000	0.000	0.000
207	A	320	GLY	0	0.038	0.021	62.949	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	ALA	0	-0.037	-0.002	60.298	0.000	0.000	0.000	0.000	0.000	0.000
209	A	322	ASP	-1	-0.791	-0.881	59.975	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	323	GLY	0	0.083	0.021	56.961	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	324	LEU	0	-0.043	-0.015	54.844	0.001	0.001	0.000	0.000	0.000	0.000
212	A	325	ARG	1	0.833	0.910	55.593	0.005	0.005	0.000	0.000	0.000	0.000
213	A	326	ILE	0	0.002	-0.008	50.846	0.001	0.001	0.000	0.000	0.000	0.000
214	A	327	GLY	0	0.059	0.037	53.574	0.000	0.000	0.000	0.000	0.000	0.000
215	A	328	MET	0	0.003	0.021	54.307	0.000	0.000	0.000	0.000	0.000	0.000
216	A	341	ALA	0	0.004	-0.009	58.761	0.000	0.000	0.000	0.000	0.000	0.000
217	A	342	CYS	0	-0.030	-0.015	57.847	0.000	0.000	0.000	0.000	0.000	0.000
218	A	343	GLY	0	0.032	0.007	55.697	0.000	0.000	0.000	0.000	0.000	0.000
219	A	344	ARG	1	0.822	0.895	48.233	0.004	0.004	0.000	0.000	0.000	0.000
220	A	345	PRO	0	0.024	0.034	47.048	0.000	0.000	0.000	0.000	0.000	0.000
221	A	346	GLN	0	0.067	0.012	48.207	0.000	0.000	0.000	0.000	0.000	0.000
222	A	347	GLY	0	0.021	0.018	44.291	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	348	THR	0	0.051	0.016	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	349	ALA	0	-0.036	-0.013	45.815	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	350	VAL	0	-0.011	-0.008	46.220	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	351	TYR	0	0.001	-0.002	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	352	ASN	0	-0.022	-0.006	45.127	0.000	0.000	0.000	0.000	0.000	0.000
228	A	353	VAL	0	-0.025	-0.008	47.370	0.000	0.000	0.000	0.000	0.000	0.000
229	A	354	THR	0	-0.002	-0.032	46.801	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	355	GLN	0	0.035	0.038	43.984	0.000	0.000	0.000	0.000	0.000	0.000
231	A	356	PHE	0	0.001	0.013	46.455	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	357	ALA	0	0.028	-0.007	49.817	0.000	0.000	0.000	0.000	0.000	0.000
233	A	358	ASN	0	-0.016	-0.016	46.410	0.000	0.000	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.061	-0.031	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	360	PHE	0	-0.043	-0.019	49.728	0.000	0.000	0.000	0.000	0.000	0.000
236	A	361	GLY	0	-0.001	0.010	51.780	0.000	0.000	0.000	0.000	0.000	0.000
237	A	362	VAL	0	-0.024	-0.011	52.959	0.000	0.000	0.000	0.000	0.000	0.000
238	A	363	PRO	0	0.000	0.019	52.041	0.000	0.000	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.036	-0.012	51.083	0.001	0.001	0.000	0.000	0.000	0.000
240	A	365	ILE	0	0.021	0.007	51.655	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	366	ALA	0	-0.015	-0.011	49.484	0.001	0.001	0.000	0.000	0.000	0.000
242	A	367	ASP	-1	-0.807	-0.911	51.547	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	368	GLY	0	0.031	0.009	51.597	0.001	0.001	0.000	0.000	0.000	0.000
244	A	369	GLY	0	-0.031	0.001	52.150	0.001	0.001	0.000	0.000	0.000	0.000
245	A	370	VAL	0	-0.015	-0.003	48.227	0.001	0.001	0.000	0.000	0.000	0.000
246	A	371	GLN	0	-0.024	-0.040	48.387	0.000	0.000	0.000	0.000	0.000	0.000
247	A	372	ASN	0	0.011	0.000	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	373	ILE	0	0.116	0.051	42.370	0.000	0.000	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.026	0.032	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	375	HIS	0	-0.042	-0.040	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	376	ILE	0	0.032	0.021	44.600	0.000	0.000	0.000	0.000	0.000	0.000
252	A	377	THR	0	0.042	0.008	39.140	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.849	0.935	38.220	0.005	0.005	0.000	0.000	0.000	0.000
254	A	379	ALA	0	-0.018	-0.006	41.673	0.000	0.000	0.000	0.000	0.000	0.000
255	A	380	ILE	0	0.034	0.015	43.447	0.000	0.000	0.000	0.000	0.000	0.000
256	A	381	ALA	0	0.010	0.015	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	382	LEU	0	-0.051	-0.028	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	383	GLY	0	0.054	0.021	42.548	0.000	0.000	0.000	0.000	0.000	0.000
259	A	384	ALA	0	-0.071	-0.024	45.154	0.000	0.000	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.017	-0.013	47.047	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	386	THR	0	0.001	-0.001	49.480	0.000	0.000	0.000	0.000	0.000	0.000
262	A	387	VAL	0	-0.033	-0.018	48.021	0.000	0.000	0.000	0.000	0.000	0.000
263	A	388	MET	0	-0.027	0.020	51.440	0.000	0.000	0.000	0.000	0.000	0.000
264	A	389	MET	0	-0.054	-0.033	52.109	0.000	0.000	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.109	0.039	54.990	0.000	0.000	0.000	0.000	0.000	0.000
266	A	391	GLY	0	0.042	0.014	56.597	0.000	0.000	0.000	0.000	0.000	0.000
267	A	392	MET	0	-0.030	-0.005	49.692	0.000	0.000	0.000	0.000	0.000	0.000
268	A	393	LEU	0	-0.004	0.000	54.570	0.000	0.000	0.000	0.000	0.000	0.000
269	A	394	ALA	0	0.063	0.063	57.515	0.000	0.000	0.000	0.000	0.000	0.000
270	A	395	GLY	0	0.009	0.003	58.934	0.000	0.000	0.000	0.000	0.000	0.000
271	A	396	THR	0	-0.036	-0.023	57.732	0.000	0.000	0.000	0.000	0.000	0.000
272	A	397	THR	0	-0.017	-0.025	60.465	0.000	0.000	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.679	-0.810	61.355	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	399	SER	0	-0.108	-0.038	62.189	0.000	0.000	0.000	0.000	0.000	0.000
275	A	400	PRO	0	0.012	0.020	64.204	0.000	0.000	0.000	0.000	0.000	0.000
276	A	456	ASP	-1	-0.870	-0.940	59.816	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	457	LYS	1	0.781	0.884	54.346	0.005	0.005	0.000	0.000	0.000	0.000
278	A	458	GLY	0	-0.047	-0.013	56.697	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	459	SER	0	-0.065	-0.052	58.976	0.000	0.000	0.000	0.000	0.000	0.000
280	A	460	ILE	0	0.060	0.007	56.781	0.000	0.000	0.000	0.000	0.000	0.000
281	A	461	LYS	1	0.832	0.902	56.197	0.008	0.008	0.000	0.000	0.000	0.000
282	A	462	LYS	1	0.907	0.961	54.264	0.008	0.008	0.000	0.000	0.000	0.000
283	A	463	TYR	0	-0.007	-0.002	50.800	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	464	ILE	0	0.070	0.027	51.536	0.000	0.000	0.000	0.000	0.000	0.000
285	A	465	PRO	0	0.025	0.013	50.826	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	466	TYR	0	-0.011	0.002	45.644	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	467	LEU	0	-0.018	-0.015	46.835	0.000	0.000	0.000	0.000	0.000	0.000
288	A	468	TYR	0	-0.019	-0.005	46.411	0.000	0.000	0.000	0.000	0.000	0.000
289	A	469	ASN	0	0.034	0.014	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	470	GLY	0	-0.001	-0.003	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	471	LEU	0	-0.015	-0.007	41.530	0.000	0.000	0.000	0.000	0.000	0.000
292	A	472	GLN	0	-0.009	-0.014	41.423	0.000	0.000	0.000	0.000	0.000	0.000
293	A	473	HIS	0	0.032	0.018	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	474	SER	0	-0.019	0.001	37.033	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	475	CYS	0	-0.069	-0.033	36.589	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	476	GLN	0	0.015	-0.014	34.503	0.000	0.000	0.000	0.000	0.000	0.000
297	A	477	ASP	-1	-0.928	-0.955	32.703	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	478	ILE	0	-0.071	-0.041	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	479	GLY	0	-0.010	0.012	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	480	VAL	0	-0.093	-0.049	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	481	ARG	1	0.885	0.901	35.285	0.042	0.042	0.000	0.000	0.000	0.000
302	A	482	SER	0	0.028	0.013	39.338	0.002	0.002	0.000	0.000	0.000	0.000
303	A	483	LEU	0	0.025	0.008	41.389	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	484	VAL	0	-0.015	-0.001	43.406	0.001	0.001	0.000	0.000	0.000	0.000
305	A	485	GLU	-1	-0.742	-0.853	36.520	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	486	PHE	0	-0.036	-0.018	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	487	ARG	1	0.773	0.861	39.151	0.019	0.019	0.000	0.000	0.000	0.000
308	A	488	GLU	-1	-0.879	-0.942	39.413	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	489	LYS	1	0.850	0.915	33.701	0.041	0.041	0.000	0.000	0.000	0.000
310	A	490	VAL	0	-0.043	-0.018	35.306	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	491	ASP	-1	-0.815	-0.875	36.918	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	492	SER	0	-0.073	-0.046	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	493	GLY	0	-0.014	0.004	33.107	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	494	SER	0	-0.014	-0.007	30.738	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	495	VAL	0	0.000	0.001	30.595	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	496	ARG	1	0.785	0.891	27.952	0.029	0.029	0.000	0.000	0.000	0.000
317	A	497	PHE	0	-0.022	-0.016	31.340	0.001	0.001	0.000	0.000	0.000	0.000
318	A	498	GLU	-1	-0.838	-0.911	28.392	0.004	0.004	0.000	0.000	0.000	0.000
319	A	499	PHE	0	-0.025	-0.019	31.829	0.000	0.000	0.000	0.000	0.000	0.000
320	A	500	ARG	1	0.845	0.909	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	501	THR	0	0.021	0.013	33.191	0.000	0.000	0.000	0.000	0.000	0.000
322	A	502	PRO	0	-0.007	-0.001	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000

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