FMO DATABASE

FMODB ID: 896QY

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3824961.71749
FMO2-HF: Nuclear repulsion	3711806.298081
FMO2-HF: Total energy	-113155.419408
FMO2-MP2: Total energy	-113483.359106

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.
-0.502	0.017000000000002	6.139	-2.488	-4.169	-0.027

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 : -0.025 / q_NPA : -0.016

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	-0.004	0.002	3.815	-0.329	0.767	-0.010	-0.495	-0.591	0.001
4	B	35	GLU	-1	-0.922	-0.952	6.271	0.534	0.534	0.000	0.000	0.000	0.000
5	B	36	VAL	0	0.000	-0.007	9.072	0.032	0.032	0.000	0.000	0.000	0.000
6	B	37	LEU	0	-0.005	-0.003	11.892	0.060	0.060	0.000	0.000	0.000	0.000
7	B	38	ASP	-1	-0.865	-0.927	14.494	-0.062	-0.062	0.000	0.000	0.000	0.000
8	B	39	LEU	0	-0.061	-0.038	16.843	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	40	VAL	0	-0.013	-0.003	17.310	0.019	0.019	0.000	0.000	0.000	0.000
10	B	41	THR	0	-0.017	-0.006	19.943	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	42	GLY	0	0.029	0.009	23.486	0.003	0.003	0.000	0.000	0.000	0.000
12	B	43	PRO	0	-0.021	-0.027	25.996	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	44	ASP	-1	-0.890	-0.932	25.077	-0.072	-0.072	0.000	0.000	0.000	0.000
14	B	45	SER	0	-0.050	-0.028	22.177	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	46	VAL	0	-0.005	-0.014	21.884	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	47	THR	0	-0.022	-0.008	22.738	0.007	0.007	0.000	0.000	0.000	0.000
17	B	48	GLU	-1	-0.914	-0.966	25.161	-0.094	-0.094	0.000	0.000	0.000	0.000
18	B	49	ILE	0	-0.024	0.003	23.426	0.002	0.002	0.000	0.000	0.000	0.000
19	B	50	GLU	-1	-0.898	-0.961	26.652	-0.080	-0.080	0.000	0.000	0.000	0.000
20	B	51	ALA	0	-0.021	-0.017	28.303	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	52	PHE	0	-0.035	-0.001	30.342	0.001	0.001	0.000	0.000	0.000	0.000
22	B	53	LEU	0	-0.004	0.005	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	54	ASN	0	0.020	-0.003	31.831	0.005	0.005	0.000	0.000	0.000	0.000
24	B	55	PRO	0	0.006	0.019	33.736	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	56	ARG	1	0.851	0.917	32.400	0.081	0.081	0.000	0.000	0.000	0.000
26	B	57	MET	0	-0.026	-0.004	35.371	0.000	0.000	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.058	0.031	38.178	0.002	0.002	0.000	0.000	0.000	0.000
28	B	59	GLN	0	0.016	0.017	39.403	0.001	0.001	0.000	0.000	0.000	0.000
29	B	60	PRO	0	-0.039	-0.015	38.524	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	61	PRO	0	-0.005	-0.015	36.943	0.002	0.002	0.000	0.000	0.000	0.000
31	B	62	THR	0	0.015	0.034	40.176	0.002	0.002	0.000	0.000	0.000	0.000
32	B	63	PRO	0	0.008	-0.018	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	64	GLU	-1	-0.885	-0.958	43.530	-0.046	-0.046	0.000	0.000	0.000	0.000
34	B	65	SER	0	-0.006	0.019	46.339	0.001	0.001	0.000	0.000	0.000	0.000
35	B	66	LEU	0	-0.003	-0.013	49.220	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	67	THR	0	-0.011	-0.012	51.293	0.000	0.000	0.000	0.000	0.000	0.000
37	B	68	GLU	-1	-0.941	-0.971	50.277	-0.032	-0.032	0.000	0.000	0.000	0.000
38	B	69	GLY	0	-0.031	-0.022	47.741	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	70	GLY	0	0.089	0.048	45.838	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	71	GLN	0	-0.005	-0.002	46.449	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	72	TYR	0	-0.093	-0.045	45.586	0.000	0.000	0.000	0.000	0.000	0.000
42	B	73	TYR	0	0.051	0.045	38.150	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	74	GLY	0	0.004	0.002	40.587	0.001	0.001	0.000	0.000	0.000	0.000
44	B	75	TRP	0	-0.029	-0.039	41.628	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	76	SER	0	0.018	0.044	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.848	0.921	42.601	0.042	0.042	0.000	0.000	0.000	0.000
47	B	78	GLY	0	-0.004	-0.015	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	79	ILE	0	0.017	0.006	43.806	0.000	0.000	0.000	0.000	0.000	0.000
49	B	80	ASN	0	-0.040	-0.010	45.239	0.000	0.000	0.000	0.000	0.000	0.000
50	B	81	LEU	0	0.011	-0.003	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	82	ALA	0	0.034	0.030	46.198	0.001	0.001	0.000	0.000	0.000	0.000
52	B	83	THR	0	-0.035	-0.020	47.909	0.001	0.001	0.000	0.000	0.000	0.000
53	B	84	SER	0	-0.012	-0.016	49.712	0.002	0.002	0.000	0.000	0.000	0.000
54	B	85	ASP	-1	-0.832	-0.912	47.611	-0.031	-0.031	0.000	0.000	0.000	0.000
55	B	86	THR	0	-0.035	-0.013	46.311	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	87	GLU	-1	-0.918	-0.946	46.413	-0.030	-0.030	0.000	0.000	0.000	0.000
57	B	88	ASP	-1	-0.789	-0.903	42.249	-0.041	-0.041	0.000	0.000	0.000	0.000
58	B	89	SER	0	-0.017	-0.008	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	90	PRO	0	0.017	0.036	39.867	0.001	0.001	0.000	0.000	0.000	0.000
60	B	91	GLY	0	0.031	0.007	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	92	ASN	0	0.064	0.017	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	93	ASN	0	-0.023	0.001	38.634	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	94	THR	0	-0.056	-0.043	40.889	0.001	0.001	0.000	0.000	0.000	0.000
64	B	95	LEU	0	0.022	0.008	36.433	0.000	0.000	0.000	0.000	0.000	0.000
65	B	96	PRO	0	-0.006	0.004	35.852	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	97	THR	0	-0.028	-0.006	31.408	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	98	TRP	0	-0.049	-0.035	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	99	SER	0	-0.012	-0.007	29.542	0.003	0.003	0.000	0.000	0.000	0.000
69	B	100	MET	0	-0.101	-0.051	22.318	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	101	ALA	0	0.039	0.010	24.843	0.010	0.010	0.000	0.000	0.000	0.000
71	B	102	LYS	1	0.915	0.978	17.390	0.232	0.232	0.000	0.000	0.000	0.000
72	B	103	LEU	0	-0.014	-0.015	22.091	0.013	0.013	0.000	0.000	0.000	0.000
73	B	104	GLN	0	0.000	-0.006	18.794	-0.023	-0.023	0.000	0.000	0.000	0.000
74	B	105	LEU	0	0.007	0.013	17.511	0.013	0.013	0.000	0.000	0.000	0.000
75	B	106	PRO	0	-0.020	-0.007	20.067	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	107	MET	0	0.016	0.017	16.552	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	108	LEU	0	-0.049	-0.026	15.051	0.024	0.024	0.000	0.000	0.000	0.000
78	B	109	ASN	0	-0.008	-0.007	12.030	0.065	0.065	0.000	0.000	0.000	0.000
79	B	110	GLU	-1	-0.936	-0.962	14.780	-0.051	-0.051	0.000	0.000	0.000	0.000
80	B	111	ASP	-1	-0.821	-0.898	13.742	0.019	0.019	0.000	0.000	0.000	0.000
81	B	112	LEU	0	-0.037	-0.032	9.078	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	113	THR	0	-0.084	-0.060	8.660	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	114	CYS	0	-0.042	-0.008	10.498	0.114	0.114	0.000	0.000	0.000	0.000
84	B	115	ASP	-1	-0.866	-0.946	9.518	0.625	0.625	0.000	0.000	0.000	0.000
85	B	116	THR	0	-0.061	-0.023	9.127	0.074	0.074	0.000	0.000	0.000	0.000
86	B	117	LEU	0	-0.027	0.001	7.581	-0.052	-0.052	0.000	0.000	0.000	0.000
87	B	118	GLN	0	0.006	-0.003	11.294	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	119	MET	0	0.000	0.011	7.310	-0.085	-0.085	0.000	0.000	0.000	0.000
89	B	120	TRP	0	-0.016	-0.006	13.071	0.042	0.042	0.000	0.000	0.000	0.000
90	B	121	GLU	-1	-0.713	-0.840	15.051	-0.268	-0.268	0.000	0.000	0.000	0.000
91	B	122	ALA	0	-0.011	-0.008	16.930	0.038	0.038	0.000	0.000	0.000	0.000
92	B	123	VAL	0	0.020	0.002	19.893	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	124	SER	0	-0.010	-0.022	22.430	0.004	0.004	0.000	0.000	0.000	0.000
94	B	125	VAL	0	0.025	0.011	25.296	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	126	LYS	1	0.897	0.962	27.271	0.079	0.079	0.000	0.000	0.000	0.000
96	B	127	THR	0	-0.045	-0.030	29.529	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	128	GLU	-1	-0.903	-0.954	31.581	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	129	VAL	0	-0.027	0.002	34.852	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	130	VAL	0	0.037	0.013	36.698	0.004	0.004	0.000	0.000	0.000	0.000
100	B	131	GLY	0	0.075	0.018	39.596	0.000	0.000	0.000	0.000	0.000	0.000
101	B	132	SER	0	0.016	0.021	42.695	0.002	0.002	0.000	0.000	0.000	0.000
102	B	133	GLY	0	0.043	0.025	44.185	0.002	0.002	0.000	0.000	0.000	0.000
103	B	134	SER	0	-0.052	-0.042	45.495	0.002	0.002	0.000	0.000	0.000	0.000
104	B	135	LEU	0	-0.015	-0.018	44.250	0.001	0.001	0.000	0.000	0.000	0.000
105	B	136	LEU	0	-0.024	-0.004	48.509	0.001	0.001	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.953	-0.962	51.349	-0.032	-0.032	0.000	0.000	0.000	0.000
107	B	138	VAL	0	0.040	0.018	53.125	0.000	0.000	0.000	0.000	0.000	0.000
108	B	139	HIS	1	0.905	0.947	55.509	0.032	0.032	0.000	0.000	0.000	0.000
109	B	140	GLY	0	0.005	0.009	55.643	0.001	0.001	0.000	0.000	0.000	0.000
110	B	141	PHE	0	-0.004	-0.025	56.162	0.001	0.001	0.000	0.000	0.000	0.000
111	B	142	ASN	0	-0.033	-0.012	52.149	0.000	0.000	0.000	0.000	0.000	0.000
112	B	143	LYS	1	0.888	0.930	55.533	0.029	0.029	0.000	0.000	0.000	0.000
113	B	144	PRO	0	-0.043	-0.004	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	145	THR	0	0.064	0.024	58.101	0.000	0.000	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.847	-0.899	60.517	-0.021	-0.021	0.000	0.000	0.000	0.000
116	B	147	THR	0	-0.002	-0.034	61.553	0.000	0.000	0.000	0.000	0.000	0.000
117	B	148	VAL	0	-0.001	0.025	64.329	0.000	0.000	0.000	0.000	0.000	0.000
118	B	149	ASN	0	-0.046	-0.033	67.897	0.001	0.001	0.000	0.000	0.000	0.000
119	B	150	THR	0	-0.059	-0.021	63.859	0.000	0.000	0.000	0.000	0.000	0.000
120	B	151	LYS	1	0.897	0.939	65.114	0.021	0.021	0.000	0.000	0.000	0.000
121	B	152	GLY	0	0.010	0.012	63.097	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	153	ILE	0	0.007	0.002	56.937	0.000	0.000	0.000	0.000	0.000	0.000
123	B	154	SER	0	-0.034	-0.013	55.111	0.000	0.000	0.000	0.000	0.000	0.000
124	B	155	THR	0	0.001	-0.028	53.030	0.000	0.000	0.000	0.000	0.000	0.000
125	B	156	PRO	0	0.020	0.021	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	157	VAL	0	-0.039	-0.027	45.029	0.000	0.000	0.000	0.000	0.000	0.000
127	B	158	GLU	-1	-0.918	-0.952	47.359	-0.035	-0.035	0.000	0.000	0.000	0.000
128	B	159	GLY	0	-0.002	-0.001	45.743	0.000	0.000	0.000	0.000	0.000	0.000
129	B	160	SER	0	-0.069	-0.032	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	161	GLN	0	-0.039	-0.020	39.563	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	162	TYR	0	-0.008	-0.014	30.075	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	163	HIS	1	0.839	0.909	33.637	0.070	0.070	0.000	0.000	0.000	0.000
133	B	164	VAL	0	0.033	0.020	27.100	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	165	PHE	0	-0.027	-0.006	26.655	0.002	0.002	0.000	0.000	0.000	0.000
135	B	166	ALA	0	0.029	0.002	22.097	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	167	VAL	0	0.019	0.007	20.559	0.009	0.009	0.000	0.000	0.000	0.000
137	B	168	GLY	0	0.050	0.021	17.570	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	169	GLY	0	0.001	0.017	14.249	0.028	0.028	0.000	0.000	0.000	0.000
139	B	170	GLU	-1	-0.960	-0.990	10.995	-0.616	-0.616	0.000	0.000	0.000	0.000
140	B	171	PRO	0	-0.065	-0.029	14.848	0.029	0.029	0.000	0.000	0.000	0.000
141	B	172	LEU	0	0.000	0.017	17.076	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	173	ASP	-1	-0.797	-0.917	15.584	-0.266	-0.266	0.000	0.000	0.000	0.000
143	B	174	LEU	0	-0.024	-0.019	18.808	0.013	0.013	0.000	0.000	0.000	0.000
144	B	175	GLN	0	-0.024	-0.023	21.912	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	176	GLY	0	-0.012	-0.016	24.086	0.003	0.003	0.000	0.000	0.000	0.000
146	B	177	LEU	0	-0.059	-0.030	27.396	0.001	0.001	0.000	0.000	0.000	0.000
147	B	178	VAL	0	0.023	0.018	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	179	THR	0	0.005	-0.002	34.152	0.000	0.000	0.000	0.000	0.000	0.000
149	B	180	ASP	-1	-0.765	-0.886	37.720	-0.037	-0.037	0.000	0.000	0.000	0.000
150	B	181	ALA	0	-0.032	-0.024	36.166	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	182	ARG	1	0.731	0.838	37.160	0.034	0.034	0.000	0.000	0.000	0.000
152	B	183	THR	0	-0.028	-0.002	38.138	0.001	0.001	0.000	0.000	0.000	0.000
153	B	184	LYS	1	0.820	0.905	38.487	0.031	0.031	0.000	0.000	0.000	0.000
154	B	185	TYR	0	-0.038	-0.059	35.306	0.000	0.000	0.000	0.000	0.000	0.000
155	B	186	LYS	1	0.929	0.964	37.888	0.041	0.041	0.000	0.000	0.000	0.000
156	B	187	GLU	-1	-0.898	-0.958	35.445	-0.045	-0.045	0.000	0.000	0.000	0.000
157	B	188	GLU	-1	-0.952	-0.959	34.408	-0.048	-0.048	0.000	0.000	0.000	0.000
158	B	189	GLY	0	-0.035	-0.036	34.559	0.002	0.002	0.000	0.000	0.000	0.000
159	B	190	VAL	0	-0.002	0.001	32.623	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	191	VAL	0	-0.019	-0.001	26.309	0.002	0.002	0.000	0.000	0.000	0.000
161	B	192	THR	0	0.047	0.014	29.746	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	193	ILE	0	0.061	0.006	28.208	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	194	LYS	1	0.905	0.982	28.611	0.041	0.041	0.000	0.000	0.000	0.000
164	B	195	THR	0	-0.024	0.005	27.757	0.001	0.001	0.000	0.000	0.000	0.000
165	B	196	ILE	0	-0.036	-0.016	23.385	0.000	0.000	0.000	0.000	0.000	0.000
166	B	197	THR	0	0.002	-0.009	25.664	0.002	0.002	0.000	0.000	0.000	0.000
167	B	198	LYS	1	0.874	0.943	26.656	0.067	0.067	0.000	0.000	0.000	0.000
168	B	199	LYS	1	0.934	0.961	30.207	0.041	0.041	0.000	0.000	0.000	0.000
169	B	200	ASP	-1	-0.840	-0.914	32.339	-0.042	-0.042	0.000	0.000	0.000	0.000
170	B	201	MET	0	-0.041	-0.001	32.367	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	202	VAL	0	-0.017	-0.004	31.840	0.004	0.004	0.000	0.000	0.000	0.000
172	B	203	ASN	0	0.070	0.004	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	204	LYS	1	0.940	0.966	30.792	0.039	0.039	0.000	0.000	0.000	0.000
174	B	205	ASP	-1	-0.748	-0.866	30.171	-0.063	-0.063	0.000	0.000	0.000	0.000
175	B	206	GLN	0	0.023	0.040	32.060	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	207	VAL	0	-0.032	-0.011	31.790	0.001	0.001	0.000	0.000	0.000	0.000
177	B	208	LEU	0	0.016	0.008	24.586	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	209	ASN	0	-0.013	-0.011	27.492	0.004	0.004	0.000	0.000	0.000	0.000
179	B	210	PRO	0	-0.004	-0.017	22.461	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	211	ILE	0	-0.012	-0.004	22.429	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	212	SER	0	-0.035	-0.020	23.725	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	213	LYS	1	0.835	0.930	18.845	0.136	0.136	0.000	0.000	0.000	0.000
183	B	214	ALA	0	-0.002	-0.001	21.141	0.007	0.007	0.000	0.000	0.000	0.000
184	B	215	LYS	1	0.955	0.982	13.612	0.253	0.253	0.000	0.000	0.000	0.000
185	B	216	LEU	0	0.007	0.020	20.113	0.013	0.013	0.000	0.000	0.000	0.000
186	B	217	ASP	-1	-0.865	-0.928	20.203	-0.150	-0.150	0.000	0.000	0.000	0.000
187	B	218	LYS	1	0.907	0.957	21.995	0.109	0.109	0.000	0.000	0.000	0.000
188	B	219	ASP	-1	-0.798	-0.896	25.746	-0.094	-0.094	0.000	0.000	0.000	0.000
189	B	220	GLY	0	-0.009	-0.007	28.493	0.005	0.005	0.000	0.000	0.000	0.000
190	B	221	MET	0	-0.019	-0.001	28.674	0.006	0.006	0.000	0.000	0.000	0.000
191	B	222	TYR	0	-0.017	-0.032	23.707	0.006	0.006	0.000	0.000	0.000	0.000
192	B	223	PRO	0	0.051	0.018	29.202	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	224	VAL	0	0.016	-0.002	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	225	GLU	-1	-0.914	-0.920	31.825	-0.057	-0.057	0.000	0.000	0.000	0.000
195	B	226	ILE	0	-0.053	-0.013	29.508	0.002	0.002	0.000	0.000	0.000	0.000
196	B	227	TRP	0	-0.052	-0.038	24.881	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	228	HIS	1	0.852	0.922	26.572	0.087	0.087	0.000	0.000	0.000	0.000
198	B	229	PRO	0	0.042	0.030	23.086	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	230	ASP	-1	-0.790	-0.904	19.445	-0.150	-0.150	0.000	0.000	0.000	0.000
200	B	231	PRO	0	-0.008	0.005	19.693	-0.019	-0.019	0.000	0.000	0.000	0.000
201	B	232	ALA	0	-0.042	-0.015	18.686	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	233	LYS	1	0.886	0.944	13.816	0.235	0.235	0.000	0.000	0.000	0.000
203	B	234	ASN	0	-0.037	-0.022	15.631	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	235	GLU	-1	-0.893	-0.942	11.470	-0.339	-0.339	0.000	0.000	0.000	0.000
205	B	236	ASN	0	0.011	0.017	11.543	0.004	0.004	0.000	0.000	0.000	0.000
206	B	237	THR	0	-0.018	-0.028	13.771	0.017	0.017	0.000	0.000	0.000	0.000
207	B	238	ARG	1	0.925	0.992	17.450	0.224	0.224	0.000	0.000	0.000	0.000
208	B	239	TYR	0	0.031	-0.002	20.660	0.006	0.006	0.000	0.000	0.000	0.000
209	B	240	PHE	0	0.002	0.000	23.637	0.004	0.004	0.000	0.000	0.000	0.000
210	B	241	GLY	0	0.008	-0.005	27.259	0.002	0.002	0.000	0.000	0.000	0.000
211	B	242	ASN	0	-0.059	-0.024	29.933	0.005	0.005	0.000	0.000	0.000	0.000
212	B	243	TYR	0	0.052	0.010	33.521	0.000	0.000	0.000	0.000	0.000	0.000
213	B	244	THR	0	0.005	0.022	36.169	0.002	0.002	0.000	0.000	0.000	0.000
214	B	245	GLY	0	0.046	0.035	39.985	0.000	0.000	0.000	0.000	0.000	0.000
215	B	246	GLY	0	0.030	0.024	41.937	0.001	0.001	0.000	0.000	0.000	0.000
216	B	247	THR	0	0.006	-0.021	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	248	THR	0	0.056	0.016	47.935	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	249	THR	0	-0.062	-0.032	44.944	0.001	0.001	0.000	0.000	0.000	0.000
219	B	250	PRO	0	0.064	0.029	47.005	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	251	PRO	0	0.015	0.010	43.996	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	252	VAL	0	-0.030	-0.003	42.470	0.002	0.002	0.000	0.000	0.000	0.000
222	B	253	LEU	0	-0.039	-0.036	37.999	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	254	GLN	0	-0.018	0.003	39.556	0.000	0.000	0.000	0.000	0.000	0.000
224	B	255	PHE	0	-0.017	-0.011	38.982	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	256	THR	0	0.032	0.029	38.090	0.003	0.003	0.000	0.000	0.000	0.000
226	B	257	ASN	0	0.077	0.050	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	258	THR	0	-0.058	-0.056	37.394	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	259	LEU	0	0.026	0.026	33.634	0.000	0.000	0.000	0.000	0.000	0.000
229	B	260	THR	0	-0.011	-0.018	29.431	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	261	THR	0	-0.034	0.001	26.578	0.004	0.004	0.000	0.000	0.000	0.000
231	B	262	VAL	0	0.014	-0.007	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	263	LEU	0	-0.047	-0.033	21.091	0.000	0.000	0.000	0.000	0.000	0.000
233	B	264	LEU	0	-0.044	-0.018	20.180	-0.018	-0.018	0.000	0.000	0.000	0.000
234	B	265	ASP	-1	-0.843	-0.923	16.569	-0.239	-0.239	0.000	0.000	0.000	0.000
235	B	266	GLU	-1	-0.931	-0.976	18.528	-0.182	-0.182	0.000	0.000	0.000	0.000
236	B	267	ASN	0	-0.055	-0.021	16.867	0.043	0.043	0.000	0.000	0.000	0.000
237	B	268	GLY	0	-0.038	-0.017	19.563	0.007	0.007	0.000	0.000	0.000	0.000
238	B	269	VAL	0	-0.036	-0.022	14.164	0.008	0.008	0.000	0.000	0.000	0.000
239	B	270	GLY	0	0.007	0.018	17.585	0.002	0.002	0.000	0.000	0.000	0.000
240	B	271	PRO	0	-0.061	-0.026	15.084	-0.039	-0.039	0.000	0.000	0.000	0.000
241	B	272	LEU	0	0.034	0.023	10.724	0.033	0.033	0.000	0.000	0.000	0.000
242	B	273	CYS	0	-0.035	-0.017	12.718	-0.026	-0.026	0.000	0.000	0.000	0.000
243	B	274	LYS	1	0.999	1.006	4.202	2.036	2.097	-0.001	-0.005	-0.054	0.000
244	B	275	GLY	0	0.003	0.001	10.181	-0.009	-0.009	0.000	0.000	0.000	0.000
245	B	276	GLU	-1	-0.878	-0.957	12.599	-0.216	-0.216	0.000	0.000	0.000	0.000
246	B	277	GLY	0	-0.029	-0.018	15.365	0.045	0.045	0.000	0.000	0.000	0.000
247	B	278	LEU	0	0.013	0.004	16.914	-0.030	-0.030	0.000	0.000	0.000	0.000
248	B	279	TYR	0	-0.008	-0.010	16.262	0.021	0.021	0.000	0.000	0.000	0.000
249	B	280	LEU	0	0.009	0.017	20.449	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	281	SER	0	-0.001	-0.013	23.197	0.001	0.001	0.000	0.000	0.000	0.000
251	B	282	CYS	0	-0.054	-0.021	25.321	0.002	0.002	0.000	0.000	0.000	0.000
252	B	283	VAL	0	0.076	0.045	28.753	0.003	0.003	0.000	0.000	0.000	0.000
253	B	284	ASP	-1	-0.776	-0.866	31.986	-0.085	-0.085	0.000	0.000	0.000	0.000
254	B	285	ILE	0	0.002	0.001	35.211	0.004	0.004	0.000	0.000	0.000	0.000
255	B	286	MET	0	-0.022	-0.021	38.098	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	287	GLY	0	0.061	0.049	41.387	0.002	0.002	0.000	0.000	0.000	0.000
257	B	288	TRP	0	-0.043	-0.028	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	289	ARG	1	0.952	1.007	46.028	0.039	0.039	0.000	0.000	0.000	0.000
259	B	290	VAL	0	0.043	0.022	49.222	0.000	0.000	0.000	0.000	0.000	0.000
260	B	291	THR	0	-0.027	-0.025	51.864	0.002	0.002	0.000	0.000	0.000	0.000
261	B	292	ARG	1	0.912	0.954	54.508	0.026	0.026	0.000	0.000	0.000	0.000
262	B	293	ASN	0	-0.012	-0.004	56.620	0.002	0.002	0.000	0.000	0.000	0.000
263	B	294	TYR	0	0.019	0.000	55.769	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	295	ASP	-1	-0.815	-0.889	53.831	-0.029	-0.029	0.000	0.000	0.000	0.000
265	B	296	VAL	0	0.019	0.034	50.027	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	297	HIS	0	0.001	-0.010	47.060	0.000	0.000	0.000	0.000	0.000	0.000
267	B	298	HIS	0	-0.106	-0.064	45.748	0.001	0.001	0.000	0.000	0.000	0.000
268	B	299	TRP	0	0.096	0.031	40.471	0.000	0.000	0.000	0.000	0.000	0.000
269	B	300	ARG	1	0.918	0.972	42.292	0.051	0.051	0.000	0.000	0.000	0.000
270	B	301	GLY	0	0.037	0.006	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	302	LEU	0	-0.083	-0.045	37.898	0.003	0.003	0.000	0.000	0.000	0.000
272	B	303	PRO	0	0.012	0.013	35.638	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	304	ARG	1	0.849	0.905	30.195	0.096	0.096	0.000	0.000	0.000	0.000
274	B	305	TYR	0	-0.012	-0.003	32.576	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	306	PHE	0	0.021	-0.001	26.552	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	307	LYS	1	0.989	1.003	29.331	0.080	0.080	0.000	0.000	0.000	0.000
277	B	308	ILE	0	-0.009	-0.010	22.547	0.000	0.000	0.000	0.000	0.000	0.000
278	B	309	THR	0	0.028	0.032	25.000	0.006	0.006	0.000	0.000	0.000	0.000
279	B	310	LEU	0	-0.046	-0.032	19.415	-0.014	-0.014	0.000	0.000	0.000	0.000
280	B	311	ARG	1	0.880	0.931	19.418	0.181	0.181	0.000	0.000	0.000	0.000
281	B	312	LYS	1	0.916	0.988	17.346	0.088	0.088	0.000	0.000	0.000	0.000
282	B	313	ARG	1	0.832	0.917	14.028	0.217	0.217	0.000	0.000	0.000	0.000
283	B	314	TRP	0	0.045	0.023	13.775	-0.030	-0.030	0.000	0.000	0.000	0.000
284	B	315	VAL	0	-0.018	-0.022	8.489	-0.029	-0.029	0.000	0.000	0.000	0.000
285	B	316	LYS	1	0.956	0.986	7.459	-0.398	-0.398	0.000	0.000	0.000	0.000
286	B	317	ASN	0	0.050	0.002	5.923	-0.631	-0.631	0.000	0.000	0.000	0.000
287	B	318	PRO	0	0.010	0.026	2.279	1.557	1.425	1.198	-0.118	-0.948	0.000
288	B	319	TYR	0	-0.083	-0.064	2.212	-3.649	-4.819	4.908	-1.695	-2.043	-0.028
289	B	320	PRO	0	-0.030	-0.008	3.156	0.374	1.038	0.044	-0.175	-0.533	0.000

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