FMO DATABASE

FMODB ID: M9VRZ

Calculation Name: 4TRT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TRT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RYE8

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5063663.694748
FMO2-HF: Nuclear repulsion	4929082.222417
FMO2-HF: Total energy	-134581.472331
FMO2-MP2: Total energy	-134977.524714

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:1:VAL)

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

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.
-14.644	-8.939	11.923	-7.422	-10.205	-0.047

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	3	LYS	1	0.793	0.853	2.390	-1.425	1.563	0.862	-1.388	-2.462	0.004
4	A	4	ALA	0	0.020	0.006	5.046	0.196	0.230	-0.001	-0.005	-0.027	0.000
5	A	5	ASN	0	-0.053	-0.014	8.805	0.076	0.076	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.003	-0.008	11.677	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.008	-0.004	14.884	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.821	0.921	18.370	0.207	0.207	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.895	0.935	19.348	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.029	0.003	20.170	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.039	0.030	15.190	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.017	-0.004	19.270	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.905	-0.929	22.114	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.046	0.011	21.411	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.009	-0.013	17.279	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.033	0.027	21.488	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.088	-0.054	25.085	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.026	0.014	21.237	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.802	-0.904	23.438	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.764	0.875	25.001	0.173	0.173	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.013	0.020	27.301	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.007	0.012	22.134	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.019	0.004	26.383	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.011	0.004	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.912	0.939	27.345	0.068	0.068	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.039	0.018	28.027	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.002	0.008	29.188	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.024	0.014	26.104	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.012	-0.010	23.341	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.050	0.029	19.737	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.037	-0.009	22.687	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.007	-0.002	23.722	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.041	-0.016	18.767	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.022	-0.003	16.640	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.884	0.950	16.636	0.310	0.310	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.055	-0.030	12.653	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.808	-0.896	13.209	-0.433	-0.433	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.032	-0.035	10.146	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.018	-0.013	12.585	0.062	0.062	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.911	-0.969	13.225	-0.598	-0.598	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.026	0.023	14.214	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.019	-0.015	15.192	0.069	0.069	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.007	0.007	12.021	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.022	-0.018	15.162	0.101	0.101	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.009	0.020	16.181	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.013	-0.025	18.505	0.037	0.037	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.056	0.027	20.488	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.002	-0.024	23.186	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.024	-0.023	26.772	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.028	-0.008	29.626	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.942	-0.954	31.750	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.009	-0.004	30.318	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.810	-0.866	26.903	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.018	-0.018	25.573	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.016	-0.015	21.648	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.017	-0.006	21.904	0.029	0.029	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.027	0.004	18.125	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.025	17.606	0.041	0.041	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.025	-0.009	17.293	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	-0.010	13.408	0.025	0.025	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.870	-0.909	12.162	-0.639	-0.639	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.001	-0.013	9.027	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.076	-0.027	3.489	1.013	1.630	0.009	-0.218	-0.408	0.000
64	A	64	GLN	0	-0.010	-0.024	1.930	-5.030	-7.663	8.717	-3.235	-2.849	-0.026
65	A	65	PRO	0	0.007	0.013	5.754	-0.388	-0.388	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.881	-0.939	4.963	-1.393	-1.264	-0.001	-0.002	-0.125	0.000
67	A	67	ASN	0	0.007	0.005	8.352	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.039	0.016	9.749	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.032	0.019	12.202	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.035	0.017	13.099	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.026	0.005	15.877	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.015	0.020	18.996	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.017	-0.003	20.353	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.026	0.004	18.261	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.068	0.023	13.379	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.019	0.017	17.555	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.056	-0.036	20.455	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.019	-0.012	15.808	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.015	0.000	15.965	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.817	0.903	18.525	0.179	0.179	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.051	-0.025	21.530	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.014	0.017	15.820	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.013	0.004	19.880	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.003	0.003	19.747	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.828	-0.935	20.197	-0.234	-0.234	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.038	-0.003	15.897	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.016	0.001	12.878	0.049	0.049	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.776	-0.846	6.547	-0.842	-0.842	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.043	-0.024	8.961	0.152	0.152	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.756	-0.869	2.970	-2.592	-1.094	0.270	-0.694	-1.074	-0.006
91	A	91	LEU	0	-0.005	0.010	3.396	0.424	0.801	0.003	-0.079	-0.301	0.000
92	A	92	SER	0	-0.005	-0.005	2.481	-3.792	-1.110	2.053	-1.871	-2.865	-0.019
93	A	93	GLY	0	0.002	-0.002	3.686	-0.014	-0.001	0.011	0.070	-0.094	0.000
94	A	94	GLN	0	0.015	0.024	6.371	-0.227	-0.227	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.885	-0.940	7.616	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.021	0.017	6.876	-0.163	-0.163	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.006	-0.001	6.780	0.302	0.302	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.005	-0.002	8.667	-0.188	-0.188	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.751	0.852	5.853	0.557	0.557	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.014	-0.020	12.272	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.012	0.003	15.471	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.027	-0.013	15.808	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.039	-0.018	16.145	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.775	-0.885	10.287	-0.222	-0.222	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.017	-0.002	13.123	0.056	0.056	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.832	0.906	8.581	0.055	0.055	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.042	-0.024	11.687	0.033	0.033	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.039	-0.020	11.604	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.036	-0.035	10.090	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.033	-0.022	12.856	0.064	0.064	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.891	-0.960	14.374	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.018	-0.019	12.581	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.907	-0.944	15.382	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.055	-0.021	17.782	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.054	-0.033	18.960	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.008	0.002	20.744	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.032	0.014	21.872	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.051	-0.022	22.908	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.015	-0.007	23.425	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.034	-0.011	23.857	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.017	0.004	27.650	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.036	-0.003	29.132	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.074	-0.036	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.008	0.018	34.831	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.799	-0.878	36.774	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.026	-0.010	39.343	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.070	-0.053	39.131	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.042	0.009	39.508	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.737	-0.861	39.469	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.044	0.000	37.013	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.002	0.009	38.094	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.848	-0.922	39.652	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.006	0.018	38.940	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.001	0.005	38.035	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.803	0.880	40.353	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	0.025	43.419	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.037	-0.007	39.508	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.032	-0.037	41.803	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.076	-0.030	44.049	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.011	-0.010	46.870	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.827	0.888	42.155	0.078	0.078	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.009	-0.021	45.999	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.005	-0.002	48.466	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.010	0.022	46.739	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.030	-0.023	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.045	-0.051	44.887	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.845	-0.920	47.421	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.021	0.011	50.634	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.010	-0.007	51.904	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.000	0.004	53.553	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.053	0.014	48.400	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.048	0.030	48.425	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.003	0.000	49.083	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.825	0.933	46.127	0.051	0.051	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.038	0.004	44.920	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.056	-0.017	43.810	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.852	0.944	45.550	0.055	0.055	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.015	-0.005	43.200	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.779	-0.883	47.031	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.044	0.030	44.408	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.785	0.879	49.660	0.065	0.065	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.072	0.048	51.237	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.948	-0.969	50.267	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.036	-0.017	49.823	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.016	0.008	47.201	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.764	0.858	49.246	0.058	0.058	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.013	0.004	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.008	-0.008	48.402	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.020	0.001	48.503	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.017	-0.040	50.458	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.768	-0.883	52.096	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.046	-0.019	54.212	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.082	-0.037	57.538	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.811	0.906	51.605	0.052	0.052	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.030	-0.009	54.968	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.001	0.021	51.336	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.020	-0.005	52.113	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.846	0.900	48.406	0.069	0.069	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.791	-0.856	49.958	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.049	-0.035	44.056	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.057	0.019	46.775	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.042	-0.018	45.323	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.015	0.000	43.941	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.019	0.014	45.423	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.932	-0.967	46.855	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.021	0.009	45.704	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.883	0.959	42.080	0.087	0.087	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.018	-0.006	46.010	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.030	-0.009	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.007	0.005	44.884	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.016	0.019	39.727	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.051	0.025	39.699	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.026	-0.002	40.788	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.957	0.969	35.415	0.085	0.085	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.052	0.025	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.007	0.013	36.957	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.896	38.132	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.876	-0.952	32.491	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.023	-0.001	33.620	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	0.002	35.059	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.884	0.956	32.365	0.108	0.108	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.001	0.004	29.580	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.004	0.016	31.782	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.792	0.886	31.920	0.152	0.152	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.813	-0.905	35.222	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.005	0.011	35.915	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.840	-0.874	35.898	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.019	-0.019	34.763	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.812	0.906	31.024	0.176	0.176	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.008	-0.021	35.079	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.004	-0.020	33.639	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.012	-0.024	36.216	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.028	0.013	36.878	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.943	-0.972	37.750	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.040	0.018	38.513	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.083	-0.034	32.352	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.036	-0.023	36.571	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.008	-0.012	30.555	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.018	-0.007	32.698	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.022	-0.015	28.968	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.014	0.001	29.803	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.777	-0.864	27.571	-0.241	-0.241	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.847	0.909	23.542	0.265	0.265	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.037	-0.014	24.655	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.962	0.985	23.486	0.292	0.292	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.012	-0.007	27.466	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.002	0.002	28.648	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.024	-0.025	31.642	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.895	0.942	34.837	0.091	0.091	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.036	-0.012	37.854	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.073	-0.033	41.395	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.877	-0.938	44.783	-0.064	-0.064	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.037	-0.020	47.268	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.917	-0.957	50.311	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.023	-0.028	49.905	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.038	-0.019	52.697	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.862	-0.945	56.302	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.017	-0.029	54.382	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.772	-0.887	58.589	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.886	0.952	61.114	0.038	0.038	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.026	-0.006	60.128	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.031	0.005	58.261	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.044	-0.006	62.602	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.866	0.900	62.869	0.041	0.041	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.901	68.166	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.034	-0.023	66.809	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.846	0.911	70.868	0.030	0.030	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.033	-0.011	71.414	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.017	-0.012	66.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.003	-0.012	67.500	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.003	-0.007	64.743	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.006	0.002	63.505	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.103	0.048	61.636	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.009	-0.003	57.253	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.007	-0.007	55.598	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.054	0.034	57.715	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.024	0.014	60.542	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.820	0.906	52.290	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.886	-0.942	57.603	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.010	0.004	58.812	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.003	-0.014	59.277	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.034	-0.010	55.623	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.799	0.878	58.452	0.038	0.038	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.014	0.006	60.992	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.022	0.001	59.268	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.031	-0.008	58.297	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.046	-0.033	60.618	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.026	0.041	62.142	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.795	-0.889	62.797	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.811	0.892	59.219	0.030	0.030	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.002	-0.005	59.012	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.025	0.039	60.993	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.033	-0.030	60.319	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.018	-0.019	57.037	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.967	0.992	60.677	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.008	0.013	62.643	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.855	-0.916	65.223	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.025	-0.013	62.630	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.009	-0.002	68.635	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.008	0.010	70.154	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.001	-0.050	72.679	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.901	-0.907	75.690	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.014	0.022	74.657	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.082	-0.053	72.066	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.023	0.004	66.011	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.841	0.923	69.274	0.027	0.027	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.024	-0.003	64.030	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.007	-0.013	68.075	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.003	-0.001	65.543	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.861	-0.933	67.526	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.025	0.015	67.430	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.919	-0.965	66.637	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.092	-0.050	62.898	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.013	0.007	67.646	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.841	0.905	68.912	0.023	0.023	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.003	0.004	66.252	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.003	-0.012	68.224	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.786	-0.877	65.002	-0.034	-0.034	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.073	-0.055	68.210	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.013	0.037	64.027	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.039	0.009	68.571	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.069	-0.029	67.844	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.002	0.013	69.279	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.014	-0.023	70.197	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.002	0.002	72.591	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.022	0.009	73.377	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.045	-0.046	75.577	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.871	-0.894	76.218	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.050	-0.043	77.009	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.013	0.012	76.497	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.041	-0.012	72.625	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.043	-0.014	72.803	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.003	-0.001	68.282	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.000	-0.005	67.588	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.034	0.016	62.329	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.060	0.032	57.022	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.053	0.013	59.319	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.935	0.979	52.013	0.044	0.044	0.000	0.000	0.000	0.000
319	A	319	HIS	0	0.028	0.009	54.177	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.004	0.008	56.165	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.020	-0.013	54.107	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.862	-0.932	51.751	-0.055	-0.055	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.023	-0.004	52.391	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.021	-0.002	54.909	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.018	0.021	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.057	-0.027	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.069	-0.001	51.090	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.856	-0.934	51.480	-0.060	-0.060	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.012	0.000	54.785	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.911	-0.955	57.580	-0.042	-0.042	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.008	-0.006	59.460	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.782	-0.882	60.675	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.037	-0.013	62.123	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.004	0.002	63.889	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.050	0.003	66.092	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	SER	0	0.012	0.005	68.530	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.036	0.010	70.609	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.038	0.015	70.731	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.029	-0.009	70.472	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.027	-0.012	69.014	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.023	0.006	64.099	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.016	0.029	64.209	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.009	0.001	60.579	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.024	-0.010	58.853	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.862	0.917	57.752	0.043	0.043	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.093	0.049	56.305	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.040	0.011	58.388	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.002	-0.004	60.454	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.055	-0.023	58.795	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.016	-0.007	57.086	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.008	-0.004	53.018	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.040	0.031	52.091	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.031	-0.017	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.016	-0.011	53.933	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.019	0.027	55.148	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.009	-0.008	56.681	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.011	-0.005	58.497	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.021	0.015	60.800	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.033	0.018	62.973	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.063	-0.028	62.794	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.813	0.900	66.087	0.032	0.032	0.000	0.000	0.000	0.000

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