FMO DATABASE

FMODB ID: JQRV9

Calculation Name: 1VPN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VPN

Chain ID: B

ChEMBL ID:

UniProt ID: P49302

Base Structure: X-ray

Registration Date: 2023-09-23

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3831496.233845
FMO2-HF: Nuclear repulsion	3718339.481111
FMO2-HF: Total energy	-113156.752734
FMO2-MP2: Total energy	-113484.748125

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(B:32:GLY)

Summations of interaction energy for fragment #1(B:32:GLY)

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.
-9.527	-3.563	4.634	-5.037	-5.561	-0.048

Interaction energy analysis for fragmet #1(B:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.007

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	B	34	MET	0	-0.011	0.009	3.858	-0.920	-0.075	-0.005	-0.333	-0.507	0.000
4	B	35	GLU	-1	-0.811	-0.900	6.228	0.460	0.460	0.000	0.000	0.000	0.000
5	B	36	VAL	0	-0.010	-0.002	8.527	-0.032	-0.032	0.000	0.000	0.000	0.000
6	B	37	LEU	0	0.003	0.010	11.295	0.110	0.110	0.000	0.000	0.000	0.000
7	B	38	ASP	-1	-0.871	-0.925	13.926	-0.202	-0.202	0.000	0.000	0.000	0.000
8	B	39	LEU	0	-0.042	-0.033	16.451	-0.047	-0.047	0.000	0.000	0.000	0.000
9	B	40	VAL	0	-0.018	0.007	16.958	0.019	0.019	0.000	0.000	0.000	0.000
10	B	41	THR	0	-0.020	-0.020	19.576	0.012	0.012	0.000	0.000	0.000	0.000
11	B	42	GLY	0	0.035	0.019	23.268	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	43	PRO	0	0.014	-0.004	25.883	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	44	ASP	-1	-0.877	-0.936	24.650	-0.168	-0.168	0.000	0.000	0.000	0.000
14	B	45	SER	0	-0.073	-0.037	22.167	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	46	VAL	0	-0.012	-0.006	22.102	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	47	THR	0	-0.006	-0.001	23.096	0.013	0.013	0.000	0.000	0.000	0.000
17	B	48	GLU	-1	-0.823	-0.895	25.405	-0.141	-0.141	0.000	0.000	0.000	0.000
18	B	49	ILE	0	-0.009	0.006	23.190	0.002	0.002	0.000	0.000	0.000	0.000
19	B	50	GLU	-1	-0.808	-0.879	26.565	-0.110	-0.110	0.000	0.000	0.000	0.000
20	B	51	ALA	0	-0.002	-0.002	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	52	PHE	0	-0.010	-0.015	30.276	0.003	0.003	0.000	0.000	0.000	0.000
22	B	53	LEU	0	-0.008	0.025	27.176	0.002	0.002	0.000	0.000	0.000	0.000
23	B	54	ASN	0	0.026	0.013	31.668	0.010	0.010	0.000	0.000	0.000	0.000
24	B	55	PRO	0	0.030	0.039	33.754	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	56	ARG	1	0.812	0.885	32.418	0.082	0.082	0.000	0.000	0.000	0.000
26	B	57	MET	0	-0.020	0.007	35.659	0.002	0.002	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.061	0.037	38.606	0.003	0.003	0.000	0.000	0.000	0.000
28	B	59	GLN	0	-0.011	0.003	39.815	0.004	0.004	0.000	0.000	0.000	0.000
29	B	60	PRO	0	0.005	0.000	38.507	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	61	PRO	0	-0.008	-0.012	36.954	0.002	0.002	0.000	0.000	0.000	0.000
31	B	62	THR	0	0.014	0.031	40.175	0.001	0.001	0.000	0.000	0.000	0.000
32	B	63	PRO	0	0.005	-0.012	42.690	0.000	0.000	0.000	0.000	0.000	0.000
33	B	64	GLU	-1	-0.888	-0.964	43.925	-0.050	-0.050	0.000	0.000	0.000	0.000
34	B	65	SER	0	-0.048	-0.031	46.181	0.000	0.000	0.000	0.000	0.000	0.000
35	B	66	LEU	0	-0.023	-0.025	49.058	0.000	0.000	0.000	0.000	0.000	0.000
36	B	67	THR	0	-0.006	-0.010	51.296	0.001	0.001	0.000	0.000	0.000	0.000
37	B	68	GLU	-1	-0.816	-0.882	50.001	-0.033	-0.033	0.000	0.000	0.000	0.000
38	B	69	GLY	0	-0.038	-0.038	47.425	0.000	0.000	0.000	0.000	0.000	0.000
39	B	70	GLY	0	0.081	0.062	45.832	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	71	GLN	0	-0.046	-0.027	46.576	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	72	TYR	0	-0.056	-0.026	45.983	0.001	0.001	0.000	0.000	0.000	0.000
42	B	73	TYR	0	0.005	-0.001	37.963	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	74	GLY	0	-0.008	-0.005	40.616	0.000	0.000	0.000	0.000	0.000	0.000
44	B	75	TRP	0	-0.034	-0.024	41.681	0.000	0.000	0.000	0.000	0.000	0.000
45	B	76	SER	0	-0.003	0.017	42.072	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.878	0.940	43.190	0.038	0.038	0.000	0.000	0.000	0.000
47	B	78	GLY	0	0.004	0.010	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	79	ILE	0	-0.008	-0.012	44.309	0.000	0.000	0.000	0.000	0.000	0.000
49	B	80	ASN	0	-0.025	-0.004	45.665	0.000	0.000	0.000	0.000	0.000	0.000
50	B	81	LEU	0	0.002	-0.006	46.575	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	82	ALA	0	0.027	0.018	46.959	0.001	0.001	0.000	0.000	0.000	0.000
52	B	83	THR	0	-0.031	-0.013	48.566	0.000	0.000	0.000	0.000	0.000	0.000
53	B	84	SER	0	-0.012	-0.015	50.433	0.001	0.001	0.000	0.000	0.000	0.000
54	B	85	ASP	-1	-0.809	-0.881	48.350	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	86	THR	0	-0.011	-0.007	47.009	0.000	0.000	0.000	0.000	0.000	0.000
56	B	87	GLU	-1	-0.881	-0.911	46.738	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	88	ASP	-1	-0.744	-0.873	42.763	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	89	SER	0	-0.029	-0.029	43.429	0.001	0.001	0.000	0.000	0.000	0.000
59	B	90	PRO	0	0.024	0.046	40.418	0.000	0.000	0.000	0.000	0.000	0.000
60	B	91	GLY	0	0.052	0.024	41.909	0.000	0.000	0.000	0.000	0.000	0.000
61	B	92	ASN	0	0.007	0.003	37.313	0.000	0.000	0.000	0.000	0.000	0.000
62	B	93	ASN	0	-0.001	0.006	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	94	THR	0	-0.067	-0.058	41.299	0.000	0.000	0.000	0.000	0.000	0.000
64	B	95	LEU	0	0.023	0.016	37.123	0.000	0.000	0.000	0.000	0.000	0.000
65	B	96	PRO	0	0.007	0.004	36.350	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	97	THR	0	-0.033	-0.007	31.936	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	98	TRP	0	-0.054	-0.044	27.020	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	99	SER	0	-0.020	-0.023	29.915	0.003	0.003	0.000	0.000	0.000	0.000
69	B	100	MET	0	-0.099	-0.039	22.798	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	101	ALA	0	0.034	0.007	24.933	0.009	0.009	0.000	0.000	0.000	0.000
71	B	102	LYS	1	0.897	0.958	17.399	0.251	0.251	0.000	0.000	0.000	0.000
72	B	103	LEU	0	-0.018	-0.008	21.610	0.015	0.015	0.000	0.000	0.000	0.000
73	B	104	GLN	0	0.025	-0.005	17.789	-0.018	-0.018	0.000	0.000	0.000	0.000
74	B	105	LEU	0	-0.006	0.006	17.565	0.017	0.017	0.000	0.000	0.000	0.000
75	B	106	PRO	0	-0.020	-0.007	20.437	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	107	MET	0	0.011	0.008	16.427	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	108	LEU	0	-0.045	-0.023	15.243	0.030	0.030	0.000	0.000	0.000	0.000
78	B	109	ASN	0	-0.046	-0.036	12.445	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	110	GLU	-1	-0.951	-0.968	14.584	-0.212	-0.212	0.000	0.000	0.000	0.000
80	B	111	ASP	-1	-0.816	-0.882	13.132	-0.264	-0.264	0.000	0.000	0.000	0.000
81	B	112	LEU	0	0.004	-0.006	9.198	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	113	THR	0	-0.071	-0.053	8.338	-0.200	-0.200	0.000	0.000	0.000	0.000
83	B	114	CYS	0	-0.043	-0.014	9.399	0.090	0.090	0.000	0.000	0.000	0.000
84	B	115	ASP	-1	-0.846	-0.919	8.213	-0.270	-0.270	0.000	0.000	0.000	0.000
85	B	116	THR	0	-0.041	-0.036	7.822	-0.169	-0.169	0.000	0.000	0.000	0.000
86	B	117	LEU	0	-0.054	-0.010	7.246	0.027	0.027	0.000	0.000	0.000	0.000
87	B	118	GLN	0	0.015	-0.008	10.738	0.051	0.051	0.000	0.000	0.000	0.000
88	B	119	MET	0	-0.020	0.004	7.640	-0.080	-0.080	0.000	0.000	0.000	0.000
89	B	120	TRP	0	0.002	-0.005	13.414	0.060	0.060	0.000	0.000	0.000	0.000
90	B	121	GLU	-1	-0.703	-0.807	15.327	-0.415	-0.415	0.000	0.000	0.000	0.000
91	B	122	ALA	0	0.004	-0.009	16.915	0.046	0.046	0.000	0.000	0.000	0.000
92	B	123	VAL	0	0.013	0.007	19.725	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	124	SER	0	0.019	-0.009	22.217	0.013	0.013	0.000	0.000	0.000	0.000
94	B	125	VAL	0	-0.013	-0.011	25.148	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	126	LYS	1	0.865	0.939	27.135	0.109	0.109	0.000	0.000	0.000	0.000
96	B	127	THR	0	-0.051	-0.038	29.593	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	128	GLU	-1	-0.865	-0.935	31.765	-0.074	-0.074	0.000	0.000	0.000	0.000
98	B	129	VAL	0	-0.012	-0.001	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	130	VAL	0	0.022	0.015	36.954	0.004	0.004	0.000	0.000	0.000	0.000
100	B	131	GLY	0	0.075	0.022	39.621	0.001	0.001	0.000	0.000	0.000	0.000
101	B	132	SER	0	0.005	0.015	42.800	0.003	0.003	0.000	0.000	0.000	0.000
102	B	133	GLY	0	0.033	0.018	44.242	0.002	0.002	0.000	0.000	0.000	0.000
103	B	134	SER	0	-0.036	-0.038	45.354	0.002	0.002	0.000	0.000	0.000	0.000
104	B	135	LEU	0	-0.022	-0.024	44.282	0.002	0.002	0.000	0.000	0.000	0.000
105	B	136	LEU	0	0.004	0.009	48.589	0.002	0.002	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.876	-0.920	51.553	-0.034	-0.034	0.000	0.000	0.000	0.000
107	B	138	VAL	0	0.036	0.024	53.512	0.000	0.000	0.000	0.000	0.000	0.000
108	B	139	HIS	1	0.834	0.899	55.829	0.035	0.035	0.000	0.000	0.000	0.000
109	B	140	GLY	0	0.022	0.022	55.746	0.001	0.001	0.000	0.000	0.000	0.000
110	B	141	PHE	0	0.002	-0.021	56.138	0.001	0.001	0.000	0.000	0.000	0.000
111	B	142	ASN	0	0.003	0.016	52.044	0.000	0.000	0.000	0.000	0.000	0.000
112	B	143	LYS	1	0.859	0.913	55.747	0.025	0.025	0.000	0.000	0.000	0.000
113	B	144	PRO	0	-0.033	0.013	57.946	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	145	THR	0	0.064	0.018	58.516	0.000	0.000	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.805	-0.871	61.007	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	147	THR	0	0.024	-0.017	61.978	0.000	0.000	0.000	0.000	0.000	0.000
117	B	148	VAL	0	-0.035	0.005	64.743	0.000	0.000	0.000	0.000	0.000	0.000
118	B	149	ASN	0	-0.028	-0.035	68.388	0.001	0.001	0.000	0.000	0.000	0.000
119	B	150	THR	0	-0.042	-0.011	64.155	0.000	0.000	0.000	0.000	0.000	0.000
120	B	151	LYS	1	0.825	0.899	65.661	0.021	0.021	0.000	0.000	0.000	0.000
121	B	152	GLY	0	0.013	0.017	63.618	0.000	0.000	0.000	0.000	0.000	0.000
122	B	153	ILE	0	0.004	0.001	57.751	0.000	0.000	0.000	0.000	0.000	0.000
123	B	154	SER	0	-0.040	-0.018	55.481	0.001	0.001	0.000	0.000	0.000	0.000
124	B	155	THR	0	0.000	-0.026	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	156	PRO	0	0.025	0.019	51.301	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	157	VAL	0	-0.056	-0.029	45.441	0.000	0.000	0.000	0.000	0.000	0.000
127	B	158	GLU	-1	-0.896	-0.948	47.859	-0.033	-0.033	0.000	0.000	0.000	0.000
128	B	159	GLY	0	-0.004	-0.002	46.392	0.000	0.000	0.000	0.000	0.000	0.000
129	B	160	SER	0	-0.068	-0.035	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	161	GLN	0	-0.052	-0.034	39.982	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	162	TYR	0	-0.006	-0.016	30.518	0.001	0.001	0.000	0.000	0.000	0.000
132	B	163	HIS	1	0.835	0.914	34.252	0.067	0.067	0.000	0.000	0.000	0.000
133	B	164	VAL	0	0.016	0.008	27.763	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	165	PHE	0	-0.022	-0.012	26.906	0.002	0.002	0.000	0.000	0.000	0.000
135	B	166	ALA	0	0.029	0.006	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	167	VAL	0	0.009	-0.001	20.640	0.007	0.007	0.000	0.000	0.000	0.000
137	B	168	GLY	0	0.039	0.022	17.635	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	169	GLY	0	0.010	0.020	14.018	0.021	0.021	0.000	0.000	0.000	0.000
139	B	170	GLU	-1	-0.887	-0.955	11.147	-0.493	-0.493	0.000	0.000	0.000	0.000
140	B	171	PRO	0	-0.032	-0.012	15.063	0.024	0.024	0.000	0.000	0.000	0.000
141	B	172	LEU	0	0.018	0.018	17.273	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	173	ASP	-1	-0.764	-0.879	16.138	-0.175	-0.175	0.000	0.000	0.000	0.000
143	B	174	LEU	0	-0.018	-0.003	19.369	0.004	0.004	0.000	0.000	0.000	0.000
144	B	175	GLN	0	-0.027	-0.035	22.992	0.006	0.006	0.000	0.000	0.000	0.000
145	B	176	GLY	0	0.015	0.000	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	177	LEU	0	-0.073	-0.030	28.037	0.003	0.003	0.000	0.000	0.000	0.000
147	B	178	VAL	0	0.029	0.021	31.367	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	179	THR	0	0.030	0.003	34.907	0.001	0.001	0.000	0.000	0.000	0.000
149	B	180	ASP	-1	-0.772	-0.879	38.512	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	181	ALA	0	-0.023	0.003	37.140	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	182	ARG	1	0.745	0.815	38.083	0.016	0.016	0.000	0.000	0.000	0.000
152	B	183	THR	0	-0.035	-0.023	38.944	0.001	0.001	0.000	0.000	0.000	0.000
153	B	184	LYS	1	0.813	0.904	39.221	0.014	0.014	0.000	0.000	0.000	0.000
154	B	185	TYR	0	-0.055	-0.078	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	186	LYS	1	0.819	0.918	38.591	0.029	0.029	0.000	0.000	0.000	0.000
156	B	187	GLU	-1	-0.856	-0.925	35.700	-0.021	-0.021	0.000	0.000	0.000	0.000
157	B	188	GLU	-1	-0.934	-0.952	34.728	-0.031	-0.031	0.000	0.000	0.000	0.000
158	B	189	GLY	0	-0.010	-0.022	34.984	0.000	0.000	0.000	0.000	0.000	0.000
159	B	190	VAL	0	-0.009	-0.014	32.959	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	191	VAL	0	-0.017	0.009	26.800	0.003	0.003	0.000	0.000	0.000	0.000
161	B	192	THR	0	0.044	0.019	30.247	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	193	ILE	0	0.073	0.014	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	194	LYS	1	0.822	0.921	29.191	0.017	0.017	0.000	0.000	0.000	0.000
164	B	195	THR	0	-0.002	0.012	28.855	0.003	0.003	0.000	0.000	0.000	0.000
165	B	196	ILE	0	-0.008	0.013	23.982	0.000	0.000	0.000	0.000	0.000	0.000
166	B	197	THR	0	-0.001	-0.010	26.656	0.005	0.005	0.000	0.000	0.000	0.000
167	B	198	LYS	1	0.802	0.896	27.122	0.029	0.029	0.000	0.000	0.000	0.000
168	B	199	LYS	1	0.942	0.969	30.513	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	200	ASP	-1	-0.812	-0.902	32.983	-0.016	-0.016	0.000	0.000	0.000	0.000
170	B	201	MET	0	-0.030	0.009	33.315	0.000	0.000	0.000	0.000	0.000	0.000
171	B	202	VAL	0	-0.006	-0.008	32.914	0.003	0.003	0.000	0.000	0.000	0.000
172	B	203	ASN	0	0.071	0.017	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	204	LYS	1	0.944	0.966	31.318	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	205	ASP	-1	-0.734	-0.837	31.111	-0.022	-0.022	0.000	0.000	0.000	0.000
175	B	206	GLN	0	-0.025	-0.002	32.862	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	207	VAL	0	-0.039	-0.019	32.501	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	208	LEU	0	0.021	0.012	25.260	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	209	ASN	0	-0.015	-0.017	28.195	0.009	0.009	0.000	0.000	0.000	0.000
179	B	210	PRO	0	-0.006	-0.018	23.283	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	211	ILE	0	-0.030	-0.006	23.130	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	212	SER	0	-0.044	-0.032	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	213	LYS	1	0.826	0.910	20.409	0.064	0.064	0.000	0.000	0.000	0.000
183	B	214	ALA	0	0.008	-0.001	21.956	0.007	0.007	0.000	0.000	0.000	0.000
184	B	215	LYS	1	0.854	0.929	14.130	0.249	0.249	0.000	0.000	0.000	0.000
185	B	216	LEU	0	-0.017	0.008	20.533	0.010	0.010	0.000	0.000	0.000	0.000
186	B	217	ASP	-1	-0.817	-0.881	20.573	-0.120	-0.120	0.000	0.000	0.000	0.000
187	B	218	LYS	1	0.837	0.901	22.220	0.091	0.091	0.000	0.000	0.000	0.000
188	B	219	ASP	-1	-0.756	-0.878	26.032	-0.091	-0.091	0.000	0.000	0.000	0.000
189	B	220	GLY	0	-0.018	-0.011	28.779	0.005	0.005	0.000	0.000	0.000	0.000
190	B	221	MET	0	0.000	0.014	29.027	0.007	0.007	0.000	0.000	0.000	0.000
191	B	222	TYR	0	0.010	-0.025	23.947	0.008	0.008	0.000	0.000	0.000	0.000
192	B	223	PRO	0	0.038	0.013	29.714	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	224	VAL	0	-0.003	-0.007	31.127	0.000	0.000	0.000	0.000	0.000	0.000
194	B	225	GLU	-1	-0.882	-0.919	32.212	-0.042	-0.042	0.000	0.000	0.000	0.000
195	B	226	ILE	0	-0.029	-0.001	30.319	0.003	0.003	0.000	0.000	0.000	0.000
196	B	227	TRP	0	-0.061	-0.039	25.672	0.000	0.000	0.000	0.000	0.000	0.000
197	B	228	HIS	1	0.846	0.926	27.253	0.058	0.058	0.000	0.000	0.000	0.000
198	B	229	PRO	0	0.046	0.023	23.668	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	230	ASP	-1	-0.774	-0.876	19.724	-0.087	-0.087	0.000	0.000	0.000	0.000
200	B	231	PRO	0	-0.014	-0.007	20.853	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	232	ALA	0	-0.030	-0.013	19.766	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	233	LYS	1	0.837	0.897	13.990	0.174	0.174	0.000	0.000	0.000	0.000
203	B	234	ASN	0	-0.076	-0.042	16.291	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	235	GLU	-1	-0.869	-0.923	11.691	-0.309	-0.309	0.000	0.000	0.000	0.000
205	B	236	ASN	0	-0.039	-0.008	11.285	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	237	THR	0	-0.020	-0.035	13.641	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	238	ARG	1	0.864	0.949	17.422	0.247	0.247	0.000	0.000	0.000	0.000
208	B	239	TYR	0	0.004	-0.017	20.827	0.008	0.008	0.000	0.000	0.000	0.000
209	B	240	PHE	0	0.020	0.011	23.913	0.005	0.005	0.000	0.000	0.000	0.000
210	B	241	GLY	0	0.010	-0.007	27.535	0.001	0.001	0.000	0.000	0.000	0.000
211	B	242	ASN	0	-0.051	-0.017	30.655	0.005	0.005	0.000	0.000	0.000	0.000
212	B	243	TYR	0	0.067	0.022	34.026	0.000	0.000	0.000	0.000	0.000	0.000
213	B	244	THR	0	-0.018	-0.002	36.772	0.001	0.001	0.000	0.000	0.000	0.000
214	B	245	GLY	0	0.064	0.047	40.603	0.000	0.000	0.000	0.000	0.000	0.000
215	B	246	GLY	0	0.027	0.029	42.889	0.000	0.000	0.000	0.000	0.000	0.000
216	B	247	THR	0	0.039	0.004	46.080	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	248	THR	0	0.022	0.003	48.839	0.000	0.000	0.000	0.000	0.000	0.000
218	B	249	THR	0	-0.058	-0.031	45.550	0.001	0.001	0.000	0.000	0.000	0.000
219	B	250	PRO	0	0.056	0.024	47.332	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	251	PRO	0	0.018	0.016	44.563	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	252	VAL	0	-0.040	-0.008	42.539	0.001	0.001	0.000	0.000	0.000	0.000
222	B	253	LEU	0	-0.041	-0.032	38.101	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	254	GLN	0	-0.009	-0.003	39.384	0.001	0.001	0.000	0.000	0.000	0.000
224	B	255	PHE	0	0.004	-0.003	38.925	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	256	THR	0	0.002	0.015	38.671	0.003	0.003	0.000	0.000	0.000	0.000
226	B	257	ASN	0	0.066	0.042	37.050	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	258	THR	0	0.006	-0.010	36.780	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	259	LEU	0	0.014	0.018	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	260	THR	0	0.003	-0.015	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	261	THR	0	-0.035	0.010	26.526	0.006	0.006	0.000	0.000	0.000	0.000
231	B	262	VAL	0	0.012	-0.004	24.365	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	263	LEU	0	-0.038	-0.029	21.002	0.005	0.005	0.000	0.000	0.000	0.000
233	B	264	LEU	0	-0.007	0.001	19.946	-0.019	-0.019	0.000	0.000	0.000	0.000
234	B	265	ASP	-1	-0.773	-0.866	17.113	-0.273	-0.273	0.000	0.000	0.000	0.000
235	B	266	GLU	-1	-0.915	-0.956	19.401	-0.189	-0.189	0.000	0.000	0.000	0.000
236	B	267	ASN	0	-0.091	-0.054	17.495	0.040	0.040	0.000	0.000	0.000	0.000
237	B	268	GLY	0	-0.027	-0.002	19.450	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	269	VAL	0	-0.042	-0.041	13.955	-0.012	-0.012	0.000	0.000	0.000	0.000
239	B	270	GLY	0	0.020	0.013	17.015	0.031	0.031	0.000	0.000	0.000	0.000
240	B	271	PRO	0	-0.079	-0.034	15.054	-0.056	-0.056	0.000	0.000	0.000	0.000
241	B	272	LEU	0	0.074	0.046	10.256	0.023	0.023	0.000	0.000	0.000	0.000
242	B	273	CYS	0	-0.035	-0.017	12.059	-0.016	-0.016	0.000	0.000	0.000	0.000
243	B	274	LYS	1	0.928	0.956	3.333	2.234	2.418	0.002	-0.082	-0.103	0.001
244	B	275	GLY	0	0.003	0.011	10.185	-0.038	-0.038	0.000	0.000	0.000	0.000
245	B	276	GLU	-1	-0.812	-0.919	12.728	-0.379	-0.379	0.000	0.000	0.000	0.000
246	B	277	GLY	0	-0.030	-0.019	15.365	0.053	0.053	0.000	0.000	0.000	0.000
247	B	278	LEU	0	-0.008	0.011	16.824	-0.023	-0.023	0.000	0.000	0.000	0.000
248	B	279	TYR	0	-0.007	0.002	16.016	0.024	0.024	0.000	0.000	0.000	0.000
249	B	280	LEU	0	0.021	0.017	20.347	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	281	SER	0	-0.009	-0.023	23.648	0.005	0.005	0.000	0.000	0.000	0.000
251	B	282	CYS	0	-0.039	-0.017	25.660	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	283	VAL	0	0.033	0.026	29.070	0.004	0.004	0.000	0.000	0.000	0.000
253	B	284	ASP	-1	-0.754	-0.848	32.362	-0.087	-0.087	0.000	0.000	0.000	0.000
254	B	285	ILE	0	-0.026	-0.002	35.581	0.003	0.003	0.000	0.000	0.000	0.000
255	B	286	MET	0	-0.018	-0.020	38.457	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	287	GLY	0	0.032	0.031	41.640	0.002	0.002	0.000	0.000	0.000	0.000
257	B	288	TRP	0	-0.022	-0.017	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	289	ARG	1	0.891	0.958	46.224	0.036	0.036	0.000	0.000	0.000	0.000
259	B	290	VAL	0	0.037	0.015	49.529	0.000	0.000	0.000	0.000	0.000	0.000
260	B	291	THR	0	-0.008	-0.010	52.364	0.001	0.001	0.000	0.000	0.000	0.000
261	B	292	ARG	1	0.861	0.919	55.009	0.026	0.026	0.000	0.000	0.000	0.000
262	B	293	ASN	0	-0.001	0.008	57.350	0.002	0.002	0.000	0.000	0.000	0.000
263	B	294	TYR	0	0.020	-0.006	56.419	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	295	ASP	-1	-0.778	-0.847	54.622	-0.025	-0.025	0.000	0.000	0.000	0.000
265	B	296	VAL	0	0.011	0.017	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	297	HIS	0	0.014	-0.003	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	298	HIS	0	-0.072	-0.045	46.214	0.002	0.002	0.000	0.000	0.000	0.000
268	B	299	TRP	0	0.075	0.026	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	300	ARG	1	0.879	0.942	42.815	0.052	0.052	0.000	0.000	0.000	0.000
270	B	301	GLY	0	0.070	0.018	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	302	LEU	0	-0.066	-0.024	38.165	0.003	0.003	0.000	0.000	0.000	0.000
272	B	303	PRO	0	-0.010	0.004	35.868	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	304	ARG	1	0.860	0.902	30.346	0.103	0.103	0.000	0.000	0.000	0.000
274	B	305	TYR	0	-0.055	-0.042	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	306	PHE	0	0.014	-0.010	26.419	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	307	LYS	1	0.833	0.912	29.357	0.121	0.121	0.000	0.000	0.000	0.000
277	B	308	ILE	0	-0.014	-0.010	22.661	0.001	0.001	0.000	0.000	0.000	0.000
278	B	309	THR	0	-0.001	0.000	25.528	0.001	0.001	0.000	0.000	0.000	0.000
279	B	310	LEU	0	-0.054	-0.033	19.439	-0.014	-0.014	0.000	0.000	0.000	0.000
280	B	311	ARG	1	0.812	0.879	18.765	0.308	0.308	0.000	0.000	0.000	0.000
281	B	312	LYS	1	0.922	0.986	17.618	0.205	0.205	0.000	0.000	0.000	0.000
282	B	313	ARG	1	0.789	0.873	14.094	0.417	0.417	0.000	0.000	0.000	0.000
283	B	314	TRP	0	0.062	0.029	13.312	-0.070	-0.070	0.000	0.000	0.000	0.000
284	B	315	VAL	0	-0.024	-0.018	8.183	0.003	0.003	0.000	0.000	0.000	0.000
285	B	316	LYS	1	0.861	0.926	6.351	0.114	0.114	0.000	0.000	0.000	0.000
286	B	317	ASN	0	-0.012	-0.022	4.639	-1.407	-1.285	-0.001	-0.033	-0.088	0.000
287	B	318	PRO	0	0.004	0.016	2.342	-5.453	-2.996	1.647	-2.133	-1.972	-0.023
288	B	319	TYR	0	-0.032	-0.040	2.453	-0.362	0.623	2.784	-1.694	-2.075	-0.019
289	B	320	PRO	0	-0.020	-0.002	2.942	-2.425	-1.054	0.207	-0.762	-0.816	-0.007

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Interactive mode: IFIE and PIEDA for fragment #1(B:32:GLY)