FMO DATABASE

FMODB ID: 9G512

Calculation Name: 2VTU-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VTU

Chain ID: J

ChEMBL ID:

UniProt ID: P03612

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:

Apendix: None

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3136612.53887
FMO2-HF: Nuclear repulsion	3040393.433065
FMO2-HF: Total energy	-96219.105805
FMO2-MP2: Total energy	-96499.412205

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(J:1:ALA)

Summations of interaction energy for fragment #1(J:1:ALA)

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.
-5.625	-2.792	2.919	-2.755	-2.995	-0.014

Interaction energy analysis for fragmet #1(J:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.014

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	J	3	ASN	0	0.013	0.022	2.200	-6.701	-4.118	2.919	-2.713	-2.788	-0.014
4	J	4	PHE	0	0.022	0.006	4.905	1.071	1.224	-0.001	-0.014	-0.138	0.000
5	J	5	THR	0	0.006	0.012	8.107	0.367	0.367	0.000	0.000	0.000	0.000
6	J	6	GLN	0	-0.011	-0.026	10.478	0.109	0.109	0.000	0.000	0.000	0.000
7	J	7	PHE	0	-0.021	0.011	12.149	0.030	0.030	0.000	0.000	0.000	0.000
8	J	8	VAL	0	0.018	-0.001	14.396	0.048	0.048	0.000	0.000	0.000	0.000
9	J	9	LEU	0	-0.045	-0.008	17.536	-0.004	-0.004	0.000	0.000	0.000	0.000
10	J	10	VAL	0	0.016	-0.006	18.634	0.017	0.017	0.000	0.000	0.000	0.000
11	J	11	ASP	-1	-0.909	-0.950	20.461	-0.362	-0.362	0.000	0.000	0.000	0.000
12	J	12	ASN	0	0.012	-0.013	22.603	0.028	0.028	0.000	0.000	0.000	0.000
13	J	13	GLY	0	0.028	0.016	25.279	0.019	0.019	0.000	0.000	0.000	0.000
14	J	14	GLY	0	-0.001	0.020	25.291	0.006	0.006	0.000	0.000	0.000	0.000
15	J	15	THR	0	-0.077	-0.030	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
16	J	16	GLY	0	0.006	-0.009	28.007	0.001	0.001	0.000	0.000	0.000	0.000
17	J	17	ASP	-1	-0.852	-0.922	22.457	-0.324	-0.324	0.000	0.000	0.000	0.000
18	J	18	VAL	0	-0.044	-0.014	21.606	0.000	0.000	0.000	0.000	0.000	0.000
19	J	19	THR	0	-0.014	-0.023	19.015	-0.056	-0.056	0.000	0.000	0.000	0.000
20	J	20	VAL	0	0.009	-0.045	15.697	0.048	0.048	0.000	0.000	0.000	0.000
21	J	21	ALA	0	-0.012	0.000	15.466	-0.105	-0.105	0.000	0.000	0.000	0.000
22	J	22	PRO	0	-0.024	-0.003	11.097	0.053	0.053	0.000	0.000	0.000	0.000
23	J	23	SER	0	0.001	-0.022	11.090	0.017	0.017	0.000	0.000	0.000	0.000
24	J	24	ASN	0	0.007	0.002	12.224	0.141	0.141	0.000	0.000	0.000	0.000
25	J	25	PHE	0	-0.011	-0.015	13.952	0.007	0.007	0.000	0.000	0.000	0.000
26	J	26	ALA	0	0.010	0.011	15.736	0.010	0.010	0.000	0.000	0.000	0.000
27	J	27	ASN	0	-0.049	-0.043	18.164	-0.009	-0.009	0.000	0.000	0.000	0.000
28	J	28	GLY	0	0.037	0.031	14.801	0.020	0.020	0.000	0.000	0.000	0.000
29	J	29	VAL	0	-0.085	-0.042	14.538	0.007	0.007	0.000	0.000	0.000	0.000
30	J	30	ALA	0	0.044	0.041	11.615	-0.016	-0.016	0.000	0.000	0.000	0.000
31	J	31	GLU	-1	-0.804	-0.959	13.460	-0.241	-0.241	0.000	0.000	0.000	0.000
32	J	32	TRP	0	0.016	0.013	9.147	-0.080	-0.080	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.020	0.012	15.777	0.060	0.060	0.000	0.000	0.000	0.000
34	J	34	SER	0	0.083	0.079	19.120	-0.027	-0.027	0.000	0.000	0.000	0.000
35	J	35	SER	0	0.024	0.000	21.765	0.016	0.016	0.000	0.000	0.000	0.000
36	J	36	ASN	0	-0.031	0.007	24.373	0.022	0.022	0.000	0.000	0.000	0.000
37	J	37	SER	0	0.064	0.016	26.229	-0.013	-0.013	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.930	0.953	23.687	0.215	0.215	0.000	0.000	0.000	0.000
39	J	39	SER	0	-0.027	-0.033	27.885	0.015	0.015	0.000	0.000	0.000	0.000
40	J	40	GLN	0	0.025	0.039	28.837	0.014	0.014	0.000	0.000	0.000	0.000
41	J	41	ALA	0	-0.032	0.006	23.846	-0.004	-0.004	0.000	0.000	0.000	0.000
42	J	42	TYR	0	0.040	0.013	21.935	0.016	0.016	0.000	0.000	0.000	0.000
43	J	43	LYS	1	0.881	0.963	20.305	0.171	0.171	0.000	0.000	0.000	0.000
44	J	44	VAL	0	0.044	0.020	15.485	0.017	0.017	0.000	0.000	0.000	0.000
45	J	45	THR	0	0.003	-0.006	15.585	-0.034	-0.034	0.000	0.000	0.000	0.000
46	J	46	CYS	0	-0.004	-0.009	10.979	0.018	0.018	0.000	0.000	0.000	0.000
47	J	47	SER	0	-0.044	-0.011	12.845	-0.009	-0.009	0.000	0.000	0.000	0.000
48	J	48	VAL	0	0.013	0.006	10.245	0.011	0.011	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.874	0.922	13.660	-0.006	-0.006	0.000	0.000	0.000	0.000
50	J	50	GLN	0	0.121	0.046	16.979	0.021	0.021	0.000	0.000	0.000	0.000
51	J	51	SER	0	-0.035	-0.014	18.386	-0.019	-0.019	0.000	0.000	0.000	0.000
52	J	52	SER	0	-0.063	-0.029	21.334	-0.012	-0.012	0.000	0.000	0.000	0.000
53	J	53	ALA	0	0.049	0.030	23.094	0.010	0.010	0.000	0.000	0.000	0.000
54	J	54	GLN	0	-0.012	-0.008	21.510	0.026	0.026	0.000	0.000	0.000	0.000
55	J	55	ASN	0	-0.002	0.005	19.655	0.026	0.026	0.000	0.000	0.000	0.000
56	J	56	ARG	1	0.885	0.959	10.472	-0.459	-0.459	0.000	0.000	0.000	0.000
57	J	57	LYS	1	0.843	0.886	16.962	-0.037	-0.037	0.000	0.000	0.000	0.000
58	J	58	TYR	0	0.061	0.020	8.680	0.097	0.097	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.066	-0.014	15.484	-0.022	-0.022	0.000	0.000	0.000	0.000
60	J	60	ILE	0	0.039	0.024	13.731	-0.024	-0.024	0.000	0.000	0.000	0.000
61	J	61	LYS	1	0.914	0.956	17.026	0.123	0.123	0.000	0.000	0.000	0.000
62	J	62	VAL	0	0.033	0.019	18.058	-0.037	-0.037	0.000	0.000	0.000	0.000
63	J	63	GLU	-1	-0.913	-0.936	20.637	-0.132	-0.132	0.000	0.000	0.000	0.000
64	J	64	VAL	0	0.016	-0.006	23.479	-0.019	-0.019	0.000	0.000	0.000	0.000
65	J	65	PRO	0	-0.070	-0.019	25.644	0.019	0.019	0.000	0.000	0.000	0.000
66	J	66	LYS	1	0.869	0.923	28.756	0.116	0.116	0.000	0.000	0.000	0.000
67	J	67	VAL	0	-0.019	-0.028	29.582	0.005	0.005	0.000	0.000	0.000	0.000
68	J	68	ALA	0	-0.013	-0.005	32.372	0.003	0.003	0.000	0.000	0.000	0.000
69	J	69	THR	0	0.022	0.012	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
70	J	70	GLN	0	0.036	0.034	37.591	0.005	0.005	0.000	0.000	0.000	0.000
71	J	71	THR	0	-0.003	-0.008	39.047	0.002	0.002	0.000	0.000	0.000	0.000
72	J	72	VAL	0	-0.043	-0.035	41.139	0.005	0.005	0.000	0.000	0.000	0.000
73	J	73	GLY	0	0.025	0.003	42.708	-0.001	-0.001	0.000	0.000	0.000	0.000
74	J	74	GLY	0	-0.013	0.008	43.700	0.003	0.003	0.000	0.000	0.000	0.000
75	J	75	VAL	0	-0.016	0.006	41.673	0.000	0.000	0.000	0.000	0.000	0.000
76	J	76	GLU	-1	-0.928	-0.965	39.050	-0.102	-0.102	0.000	0.000	0.000	0.000
77	J	77	LEU	0	-0.025	-0.012	35.814	-0.007	-0.007	0.000	0.000	0.000	0.000
78	J	78	PRO	0	0.006	0.009	32.451	0.000	0.000	0.000	0.000	0.000	0.000
79	J	79	VAL	0	-0.028	-0.065	32.311	-0.005	-0.005	0.000	0.000	0.000	0.000
80	J	80	ALA	0	-0.045	0.013	30.708	0.001	0.001	0.000	0.000	0.000	0.000
81	J	81	ALA	0	0.020	0.017	32.840	0.005	0.005	0.000	0.000	0.000	0.000
82	J	82	TRP	0	-0.017	-0.022	31.218	0.005	0.005	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.880	0.931	26.088	0.153	0.153	0.000	0.000	0.000	0.000
84	J	84	SER	0	0.052	0.021	27.504	0.015	0.015	0.000	0.000	0.000	0.000
85	J	85	TYR	0	-0.051	-0.015	25.797	-0.012	-0.012	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.076	0.054	20.410	0.016	0.016	0.000	0.000	0.000	0.000
87	J	87	ASN	0	-0.012	-0.013	21.887	-0.021	-0.021	0.000	0.000	0.000	0.000
88	J	88	MET	0	0.072	0.011	18.161	0.005	0.005	0.000	0.000	0.000	0.000
89	J	89	GLU	-1	-0.835	-0.904	18.740	-0.010	-0.010	0.000	0.000	0.000	0.000
90	J	90	LEU	0	0.032	0.030	14.916	0.023	0.023	0.000	0.000	0.000	0.000
91	J	91	THR	0	-0.148	-0.051	16.608	0.010	0.010	0.000	0.000	0.000	0.000
92	J	92	ILE	0	0.064	0.039	12.618	-0.017	-0.017	0.000	0.000	0.000	0.000
93	J	93	PRO	0	-0.001	0.005	15.781	0.021	0.021	0.000	0.000	0.000	0.000
94	J	94	ILE	0	0.015	-0.022	12.618	0.006	0.006	0.000	0.000	0.000	0.000
95	J	95	PHE	0	-0.021	-0.001	13.813	0.090	0.090	0.000	0.000	0.000	0.000
96	J	96	ALA	0	0.006	0.024	15.467	-0.044	-0.044	0.000	0.000	0.000	0.000
97	J	97	THR	0	0.042	0.003	14.449	0.102	0.102	0.000	0.000	0.000	0.000
98	J	98	ASN	0	0.047	0.011	10.097	-0.008	-0.008	0.000	0.000	0.000	0.000
99	J	99	SER	0	0.047	0.026	12.074	-0.046	-0.046	0.000	0.000	0.000	0.000
100	J	100	ASP	-1	-0.823	-0.927	14.649	0.157	0.157	0.000	0.000	0.000	0.000
101	J	101	CYS	0	0.008	0.012	11.211	-0.048	-0.048	0.000	0.000	0.000	0.000
102	J	102	GLU	-1	-0.843	-0.901	12.130	-0.057	-0.057	0.000	0.000	0.000	0.000
103	J	103	LEU	0	-0.010	-0.003	13.645	-0.064	-0.064	0.000	0.000	0.000	0.000
104	J	104	ILE	0	-0.006	-0.025	14.941	-0.027	-0.027	0.000	0.000	0.000	0.000
105	J	105	VAL	0	-0.011	-0.002	10.949	-0.033	-0.033	0.000	0.000	0.000	0.000
106	J	106	LYS	1	0.942	0.958	14.268	0.064	0.064	0.000	0.000	0.000	0.000
107	J	107	ALA	0	-0.017	0.008	17.251	-0.004	-0.004	0.000	0.000	0.000	0.000
108	J	108	MET	0	-0.112	-0.048	13.269	0.003	0.003	0.000	0.000	0.000	0.000
109	J	109	GLN	0	0.033	0.014	16.475	0.000	0.000	0.000	0.000	0.000	0.000
110	J	110	GLY	0	0.012	0.010	18.501	0.003	0.003	0.000	0.000	0.000	0.000
111	J	111	LEU	0	-0.066	-0.028	20.641	0.015	0.015	0.000	0.000	0.000	0.000
112	J	112	LEU	0	-0.090	-0.063	21.184	0.008	0.008	0.000	0.000	0.000	0.000
113	J	113	LYS	1	0.926	0.966	22.037	0.114	0.114	0.000	0.000	0.000	0.000
114	J	114	ASP	-1	-0.913	-0.976	24.026	-0.154	-0.154	0.000	0.000	0.000	0.000
115	J	115	GLY	0	0.036	0.034	26.533	0.008	0.008	0.000	0.000	0.000	0.000
116	J	116	ASN	0	-0.027	-0.014	25.876	0.015	0.015	0.000	0.000	0.000	0.000
117	J	117	PRO	0	0.032	0.011	27.644	0.000	0.000	0.000	0.000	0.000	0.000
118	J	118	ILE	0	0.049	0.015	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	119	PRO	0	-0.027	-0.008	25.568	0.000	0.000	0.000	0.000	0.000	0.000
120	J	120	SER	0	0.039	-0.001	27.500	-0.007	-0.007	0.000	0.000	0.000	0.000
121	J	121	ALA	0	-0.046	-0.021	30.748	0.007	0.007	0.000	0.000	0.000	0.000
122	J	122	ILE	0	-0.045	-0.041	27.952	0.004	0.004	0.000	0.000	0.000	0.000
123	J	123	ALA	0	0.033	0.033	30.033	-0.002	-0.002	0.000	0.000	0.000	0.000
124	J	124	ALA	0	0.028	0.016	31.532	0.001	0.001	0.000	0.000	0.000	0.000
125	J	125	ASN	0	-0.024	-0.014	34.175	0.003	0.003	0.000	0.000	0.000	0.000
126	J	126	SER	0	-0.026	-0.019	35.415	0.005	0.005	0.000	0.000	0.000	0.000
127	J	127	GLY	0	-0.013	0.002	38.631	0.004	0.004	0.000	0.000	0.000	0.000
128	J	128	ILE	0	-0.059	-0.044	34.973	0.002	0.002	0.000	0.000	0.000	0.000
129	J	129	TYR	0	-0.061	-0.003	33.393	0.001	0.001	0.000	0.000	0.000	0.000
130	J	130	ALA	0	0.027	0.002	32.665	0.005	0.005	0.000	0.000	0.000	0.000
131	J	131	ASN	0	0.058	-0.026	28.782	-0.009	-0.009	0.000	0.000	0.000	0.000
132	J	132	PHE	0	0.019	0.053	31.673	0.006	0.006	0.000	0.000	0.000	0.000
133	J	133	THR	0	-0.052	-0.012	29.314	-0.003	-0.003	0.000	0.000	0.000	0.000
134	J	134	GLN	0	0.028	0.014	29.839	0.008	0.008	0.000	0.000	0.000	0.000
135	J	135	PHE	0	0.028	0.006	23.781	-0.008	-0.008	0.000	0.000	0.000	0.000
136	J	136	VAL	0	0.001	0.014	25.278	0.007	0.007	0.000	0.000	0.000	0.000
137	J	137	LEU	0	-0.062	-0.018	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
138	J	138	VAL	0	0.016	0.014	19.940	-0.012	-0.012	0.000	0.000	0.000	0.000
139	J	139	ASP	-1	-0.893	-0.937	20.822	-0.102	-0.102	0.000	0.000	0.000	0.000
140	J	140	ASN	0	-0.009	-0.017	20.822	-0.008	-0.008	0.000	0.000	0.000	0.000
141	J	141	GLY	0	0.006	0.010	22.120	-0.006	-0.006	0.000	0.000	0.000	0.000
142	J	142	GLY	0	-0.039	-0.012	24.623	0.005	0.005	0.000	0.000	0.000	0.000
143	J	143	THR	0	-0.020	-0.021	26.797	0.008	0.008	0.000	0.000	0.000	0.000
144	J	144	GLY	0	0.053	0.032	26.029	0.004	0.004	0.000	0.000	0.000	0.000
145	J	145	ASP	-1	-0.912	-0.954	25.606	-0.022	-0.022	0.000	0.000	0.000	0.000
146	J	146	VAL	0	-0.007	-0.004	24.810	0.008	0.008	0.000	0.000	0.000	0.000
147	J	147	THR	0	0.027	0.013	27.424	-0.011	-0.011	0.000	0.000	0.000	0.000
148	J	148	VAL	0	-0.019	-0.034	28.182	0.009	0.009	0.000	0.000	0.000	0.000
149	J	149	ALA	0	0.027	0.038	31.433	-0.006	-0.006	0.000	0.000	0.000	0.000
150	J	150	PRO	0	0.004	0.001	34.190	0.002	0.002	0.000	0.000	0.000	0.000
151	J	151	SER	0	0.002	-0.023	36.435	0.002	0.002	0.000	0.000	0.000	0.000
152	J	152	ASN	0	-0.006	0.000	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
153	J	153	PHE	0	0.040	0.014	39.262	-0.003	-0.003	0.000	0.000	0.000	0.000
154	J	154	ALA	0	0.019	0.022	40.756	0.000	0.000	0.000	0.000	0.000	0.000
155	J	155	ASN	0	-0.016	-0.022	40.720	-0.001	-0.001	0.000	0.000	0.000	0.000
156	J	156	GLY	0	0.012	0.016	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
157	J	157	VAL	0	-0.063	-0.017	35.191	-0.004	-0.004	0.000	0.000	0.000	0.000
158	J	158	ALA	0	-0.026	-0.008	35.132	0.004	0.004	0.000	0.000	0.000	0.000
159	J	159	GLU	-1	-0.847	-0.952	32.711	0.008	0.008	0.000	0.000	0.000	0.000
160	J	160	TRP	0	-0.024	-0.007	27.061	0.005	0.005	0.000	0.000	0.000	0.000
161	J	161	ILE	0	-0.038	-0.001	30.284	0.001	0.001	0.000	0.000	0.000	0.000
162	J	162	SER	0	0.043	0.017	28.885	0.000	0.000	0.000	0.000	0.000	0.000
163	J	163	SER	0	-0.004	0.011	30.961	0.002	0.002	0.000	0.000	0.000	0.000
164	J	164	ASN	0	-0.018	-0.024	29.079	0.001	0.001	0.000	0.000	0.000	0.000
165	J	165	SER	0	0.029	0.028	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
166	J	166	ARG	1	0.919	0.956	33.175	-0.019	-0.019	0.000	0.000	0.000	0.000
167	J	167	SER	0	0.007	-0.031	32.237	-0.002	-0.002	0.000	0.000	0.000	0.000
168	J	168	GLN	0	-0.066	-0.042	29.488	0.005	0.005	0.000	0.000	0.000	0.000
169	J	169	ALA	0	0.050	0.050	28.475	0.004	0.004	0.000	0.000	0.000	0.000
170	J	170	TYR	0	0.032	-0.013	21.768	0.002	0.002	0.000	0.000	0.000	0.000
171	J	171	LYS	1	0.812	0.922	26.629	-0.020	-0.020	0.000	0.000	0.000	0.000
172	J	172	VAL	0	-0.028	-0.003	25.619	-0.002	-0.002	0.000	0.000	0.000	0.000
173	J	173	THR	0	-0.082	-0.058	27.984	0.001	0.001	0.000	0.000	0.000	0.000
174	J	174	CYM	-1	-0.735	-0.761	29.105	-0.066	-0.066	0.000	0.000	0.000	0.000
175	J	175	SER	0	-0.116	-0.107	31.300	0.007	0.007	0.000	0.000	0.000	0.000
176	J	176	VAL	0	0.036	0.005	33.270	-0.005	-0.005	0.000	0.000	0.000	0.000
177	J	177	ARG	1	0.955	0.975	35.587	0.035	0.035	0.000	0.000	0.000	0.000
178	J	178	GLN	0	-0.006	0.002	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
179	J	179	SER	0	-0.033	-0.012	36.646	0.002	0.002	0.000	0.000	0.000	0.000
180	J	180	SER	0	-0.001	-0.018	38.664	0.002	0.002	0.000	0.000	0.000	0.000
181	J	181	ALA	0	0.026	0.007	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	182	GLN	0	0.017	0.021	37.591	0.001	0.001	0.000	0.000	0.000	0.000
183	J	183	ASN	0	0.013	0.006	34.856	-0.006	-0.006	0.000	0.000	0.000	0.000
184	J	184	ARG	1	0.969	0.989	34.786	0.082	0.082	0.000	0.000	0.000	0.000
185	J	185	LYS	1	0.834	0.906	31.194	0.053	0.053	0.000	0.000	0.000	0.000
186	J	186	TYR	0	0.094	0.064	29.137	0.007	0.007	0.000	0.000	0.000	0.000
187	J	187	THR	0	-0.095	-0.049	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
188	J	188	ILE	0	0.141	0.020	25.795	0.009	0.009	0.000	0.000	0.000	0.000
189	J	189	LYS	1	0.890	0.945	25.507	0.005	0.005	0.000	0.000	0.000	0.000
190	J	190	VAL	0	0.027	0.018	22.391	0.004	0.004	0.000	0.000	0.000	0.000
191	J	191	GLU	-1	-0.887	-0.959	22.444	0.018	0.018	0.000	0.000	0.000	0.000
192	J	192	VAL	0	0.069	0.041	19.309	0.005	0.005	0.000	0.000	0.000	0.000
193	J	193	PRO	0	-0.083	-0.023	20.955	0.023	0.023	0.000	0.000	0.000	0.000
194	J	194	LYS	1	0.808	0.912	18.858	-0.208	-0.208	0.000	0.000	0.000	0.000
195	J	195	VAL	0	-0.061	-0.039	20.838	0.003	0.003	0.000	0.000	0.000	0.000
196	J	196	ALA	0	0.083	0.053	18.470	-0.012	-0.012	0.000	0.000	0.000	0.000
197	J	197	THR	0	-0.027	-0.008	19.502	0.005	0.005	0.000	0.000	0.000	0.000
198	J	198	GLN	0	0.014	-0.004	21.092	-0.025	-0.025	0.000	0.000	0.000	0.000
199	J	199	THR	0	0.016	0.023	23.500	0.000	0.000	0.000	0.000	0.000	0.000
200	J	200	VAL	0	0.042	0.004	25.852	-0.008	-0.008	0.000	0.000	0.000	0.000
201	J	201	GLY	0	0.002	0.019	27.719	-0.005	-0.005	0.000	0.000	0.000	0.000
202	J	202	GLY	0	0.019	0.001	28.579	-0.006	-0.006	0.000	0.000	0.000	0.000
203	J	203	VAL	0	0.019	0.006	30.272	0.005	0.005	0.000	0.000	0.000	0.000
204	J	204	GLU	-1	-0.954	-0.963	26.025	0.159	0.159	0.000	0.000	0.000	0.000
205	J	205	LEU	0	-0.051	-0.048	25.125	0.011	0.011	0.000	0.000	0.000	0.000
206	J	206	PRO	0	-0.043	-0.021	23.840	0.017	0.017	0.000	0.000	0.000	0.000
207	J	207	VAL	0	-0.004	0.035	21.598	0.024	0.024	0.000	0.000	0.000	0.000
208	J	208	ALA	0	0.013	-0.013	20.264	-0.009	-0.009	0.000	0.000	0.000	0.000
209	J	209	ALA	0	0.021	0.003	19.062	0.009	0.009	0.000	0.000	0.000	0.000
210	J	210	TRP	0	-0.008	-0.019	21.201	-0.016	-0.016	0.000	0.000	0.000	0.000
211	J	211	ARG	1	0.891	0.951	22.181	-0.083	-0.083	0.000	0.000	0.000	0.000
212	J	212	SER	0	0.068	0.030	19.107	0.029	0.029	0.000	0.000	0.000	0.000
213	J	213	TYR	0	-0.028	-0.032	20.818	-0.013	-0.013	0.000	0.000	0.000	0.000
214	J	214	LEU	0	0.057	0.058	18.687	-0.001	-0.001	0.000	0.000	0.000	0.000
215	J	215	ASN	0	-0.040	-0.016	21.597	-0.013	-0.013	0.000	0.000	0.000	0.000
216	J	216	MET	0	0.035	0.026	22.047	-0.016	-0.016	0.000	0.000	0.000	0.000
217	J	217	GLU	-1	-0.906	-0.935	24.966	-0.041	-0.041	0.000	0.000	0.000	0.000
218	J	218	LEU	0	-0.015	-0.008	25.974	-0.007	-0.007	0.000	0.000	0.000	0.000
219	J	219	THR	0	-0.085	-0.042	27.650	0.011	0.011	0.000	0.000	0.000	0.000
220	J	220	ILE	0	0.043	0.024	29.622	-0.008	-0.008	0.000	0.000	0.000	0.000
221	J	221	PRO	0	-0.036	-0.020	32.226	0.008	0.008	0.000	0.000	0.000	0.000
222	J	222	ILE	0	-0.034	-0.017	35.385	-0.003	-0.003	0.000	0.000	0.000	0.000
223	J	223	PHE	0	-0.010	-0.002	37.529	0.002	0.002	0.000	0.000	0.000	0.000
224	J	224	ALA	0	-0.041	0.006	34.304	-0.003	-0.003	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.016	-0.014	35.652	0.005	0.005	0.000	0.000	0.000	0.000
226	J	226	ASN	0	0.048	0.007	35.240	-0.003	-0.003	0.000	0.000	0.000	0.000
227	J	227	SER	0	0.054	0.028	34.080	-0.003	-0.003	0.000	0.000	0.000	0.000
228	J	228	ASP	-1	-0.819	-0.898	32.023	-0.135	-0.135	0.000	0.000	0.000	0.000
229	J	229	CYS	0	-0.045	-0.029	30.641	-0.008	-0.008	0.000	0.000	0.000	0.000
230	J	230	GLU	-1	-0.817	-0.881	29.446	-0.151	-0.151	0.000	0.000	0.000	0.000
231	J	231	LEU	0	-0.034	-0.019	26.342	-0.014	-0.014	0.000	0.000	0.000	0.000
232	J	232	ILE	0	-0.003	-0.010	25.548	-0.017	-0.017	0.000	0.000	0.000	0.000
233	J	233	VAL	0	0.015	0.021	24.685	-0.013	-0.013	0.000	0.000	0.000	0.000
234	J	234	LYS	1	0.863	0.913	23.274	0.166	0.166	0.000	0.000	0.000	0.000
235	J	235	ALA	0	0.011	0.016	21.098	-0.034	-0.034	0.000	0.000	0.000	0.000
236	J	236	MET	0	-0.052	-0.019	19.834	-0.019	-0.019	0.000	0.000	0.000	0.000
237	J	237	GLN	0	0.046	0.012	19.120	0.000	0.000	0.000	0.000	0.000	0.000
238	J	238	GLY	0	-0.026	0.002	17.856	-0.030	-0.030	0.000	0.000	0.000	0.000
239	J	239	LEU	0	-0.046	-0.027	14.846	-0.071	-0.071	0.000	0.000	0.000	0.000
240	J	240	LEU	0	-0.027	-0.042	13.860	-0.090	-0.090	0.000	0.000	0.000	0.000
241	J	241	LYS	1	0.927	0.974	14.792	0.519	0.519	0.000	0.000	0.000	0.000
242	J	242	ASP	-1	-0.893	-0.964	12.083	-0.642	-0.642	0.000	0.000	0.000	0.000
243	J	243	GLY	0	-0.001	0.010	9.991	0.016	0.016	0.000	0.000	0.000	0.000
244	J	244	ASN	0	-0.006	0.006	9.694	-0.290	-0.290	0.000	0.000	0.000	0.000
245	J	245	PRO	0	-0.010	0.002	6.965	-0.028	-0.028	0.000	0.000	0.000	0.000
246	J	246	ILE	0	-0.020	-0.003	7.662	0.037	0.037	0.000	0.000	0.000	0.000
247	J	247	PRO	0	0.015	0.011	9.945	0.105	0.105	0.000	0.000	0.000	0.000
248	J	248	SER	0	0.015	-0.027	5.773	-0.164	-0.164	0.000	0.000	0.000	0.000
249	J	249	ALA	0	-0.013	0.009	5.265	0.218	0.218	0.000	0.000	0.000	0.000
250	J	250	ILE	0	-0.086	-0.049	6.257	0.572	0.572	0.000	0.000	0.000	0.000
251	J	251	ALA	0	0.063	0.028	7.577	0.123	0.123	0.000	0.000	0.000	0.000
252	J	252	ALA	0	0.002	0.004	5.035	0.187	0.187	0.000	0.000	0.000	0.000
253	J	253	ASN	0	-0.047	-0.025	7.173	0.192	0.192	0.000	0.000	0.000	0.000
254	J	254	SER	0	-0.014	-0.007	5.036	0.659	0.659	0.000	0.000	0.000	0.000
255	J	255	GLY	0	0.017	0.019	6.638	-0.495	-0.495	0.000	0.000	0.000	0.000
256	J	256	ILE	0	-0.006	0.007	4.840	-0.216	-0.216	0.000	0.000	0.000	0.000
257	J	257	TYR	0	-0.002	0.004	4.169	-0.290	-0.193	0.001	-0.028	-0.069	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:1:ALA)