FMO DATABASE

FMODB ID: 5J3GZ

Calculation Name: 1JDU-A-Xray372

Preferred Name: Purine nucleoside phosphorylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1JDU

Chain ID: A

ChEMBL ID: CHEMBL3751658

UniProt ID: P50389

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2863077.512319
FMO2-HF: Nuclear repulsion	2774513.029673
FMO2-HF: Total energy	-88564.482645
FMO2-MP2: Total energy	-88825.855918

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-10.578	-1.672	8.331	-5.95	-11.285	-0.03

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.010

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	5	HIS	1	0.758	0.854	3.497	-0.737	1.668	-0.012	-1.296	-1.096	0.001
4	A	6	ILE	0	0.002	-0.006	3.271	-0.135	0.399	0.013	-0.116	-0.431	0.000
5	A	7	LEU	0	-0.016	-0.020	2.578	-2.471	-1.572	1.832	-1.047	-1.684	-0.012
6	A	8	ALA	0	0.006	0.026	4.572	0.320	0.408	-0.001	-0.009	-0.078	0.000
7	A	9	LYS	1	0.852	0.893	4.651	0.237	0.368	-0.001	-0.005	-0.125	0.000
8	A	10	LYS	1	0.869	0.918	6.264	0.127	0.127	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.033	0.020	7.022	0.141	0.141	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.830	-0.885	8.759	-0.867	-0.867	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.017	0.000	6.636	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.015	0.006	9.484	0.055	0.055	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.843	-0.915	11.431	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.879	0.953	13.259	0.087	0.087	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.013	-0.012	11.089	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.027	0.026	14.557	0.039	0.039	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.025	-0.010	12.760	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.026	0.007	15.081	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.046	0.024	15.380	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.829	-0.892	17.227	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.075	0.031	15.405	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.011	-0.004	17.075	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.861	0.894	20.351	0.106	0.106	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.034	0.018	15.887	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.969	0.983	17.993	0.259	0.259	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.002	0.026	19.560	0.005	0.005	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.025	0.004	20.498	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.077	-0.041	18.765	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.051	-0.046	20.424	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.023	-0.008	23.487	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.038	-0.006	17.984	0.009	0.009	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.011	-0.016	22.351	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.008	-0.002	21.620	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.058	0.048	19.294	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.832	0.905	15.946	0.279	0.279	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.007	0.010	13.539	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.048	-0.030	10.190	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.003	-0.004	7.419	-0.441	-0.441	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.871	-0.943	9.548	-0.407	-0.407	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.008	0.013	6.635	0.367	0.367	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.926	0.945	8.858	0.590	0.590	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.047	0.045	11.462	0.092	0.092	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.041	-0.021	8.559	0.078	0.078	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.021	0.003	10.003	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.012	0.009	8.229	0.075	0.075	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.066	0.025	11.527	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.005	-0.014	11.590	0.032	0.032	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.026	0.017	14.677	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.843	0.923	17.920	0.130	0.130	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.007	-0.018	20.694	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.023	-0.007	23.246	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.036	0.033	25.101	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.818	-0.894	19.992	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.042	-0.038	15.665	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.031	-0.017	16.367	0.020	0.020	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.017	-0.008	12.435	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.025	-0.004	14.404	0.046	0.046	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.009	0.000	10.525	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.020	-0.017	12.256	0.084	0.084	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.010	-0.019	10.916	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.005	0.023	12.284	0.034	0.034	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.010	-0.003	14.636	0.018	0.018	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.052	0.031	17.032	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.060	0.014	16.047	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.005	-0.022	14.136	0.027	0.027	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.038	-0.016	12.169	0.024	0.024	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.008	-0.005	10.934	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.038	0.011	11.081	0.011	0.011	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.019	-0.009	6.477	0.116	0.116	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.009	-0.002	6.420	0.109	0.109	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.027	-0.005	7.043	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.716	-0.834	6.559	1.107	1.107	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.709	-0.825	2.252	-3.968	-1.743	3.689	-2.420	-3.494	-0.018
74	A	76	LEU	0	0.001	-0.004	3.453	-1.173	-0.508	0.045	-0.181	-0.529	-0.002
75	A	77	ALA	0	0.022	0.020	6.146	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.076	-0.029	2.172	-2.160	-1.117	2.121	-0.611	-2.553	0.001
77	A	79	LEU	0	-0.026	-0.013	2.476	-1.118	-0.200	0.646	-0.262	-1.301	0.000
78	A	80	GLY	0	-0.021	-0.017	4.984	0.036	0.034	-0.001	-0.003	0.006	0.000
79	A	81	ALA	0	-0.029	0.011	8.355	0.038	0.038	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.087	-0.059	10.362	0.096	0.096	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.002	0.003	13.203	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.034	0.013	9.521	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.033	-0.018	15.702	0.022	0.022	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.781	0.872	17.697	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.044	-0.045	18.681	0.011	0.011	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.032	0.005	20.149	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.031	0.008	22.585	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.053	-0.028	25.219	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.065	0.041	27.825	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.004	-0.019	31.129	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.027	-0.009	32.144	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.020	0.005	35.678	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.038	0.023	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.014	-0.016	37.830	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.015	0.024	34.828	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.028	-0.024	37.939	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.028	0.029	34.966	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.010	0.009	32.964	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.786	-0.833	33.379	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.025	-0.039	28.956	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.010	-0.011	29.060	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.011	-0.003	27.529	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.007	-0.008	25.140	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.022	-0.030	26.248	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.013	-0.010	25.921	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.055	-0.012	24.251	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.011	-0.002	26.337	0.012	0.012	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.053	-0.041	24.615	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.021	0.012	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.004	-0.011	25.356	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.067	0.021	24.196	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.005	0.001	20.672	0.015	0.015	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.040	0.037	15.142	0.028	0.028	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.031	0.003	17.972	0.043	0.043	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.031	0.025	20.463	0.024	0.024	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.040	-0.021	15.905	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.056	-0.055	10.899	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.033	-0.012	17.414	0.022	0.022	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.810	0.910	18.133	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.804	-0.904	22.456	0.155	0.155	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.036	-0.035	24.527	0.011	0.011	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.004	0.020	26.971	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	125	CYS	0	-0.015	-0.008	26.389	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.013	0.015	22.942	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.043	0.019	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.016	-0.001	22.213	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.021	-0.009	23.546	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.018	0.041	21.998	0.018	0.018	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.784	-0.906	21.356	0.092	0.092	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.051	0.034	23.250	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.819	-0.889	25.199	0.049	0.049	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.016	-0.007	19.998	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.029	-0.007	24.405	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.028	-0.022	26.599	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.892	0.954	25.387	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.015	0.028	23.700	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.010	0.004	27.755	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.041	-0.030	31.151	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.046	-0.031	28.611	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.000	-0.011	26.787	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.028	0.001	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.923	0.968	32.562	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.838	0.893	29.611	0.050	0.050	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.051	-0.022	34.961	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.015	0.014	31.066	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.925	0.964	35.004	0.011	0.011	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.001	-0.001	32.450	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.058	-0.060	33.249	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.006	-0.004	31.628	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.029	0.016	31.322	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.018	0.036	29.451	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.005	0.000	25.676	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.014	0.004	27.996	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.015	-0.035	22.831	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.003	-0.003	24.857	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.925	-0.974	21.420	0.096	0.096	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.037	-0.027	23.398	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.031	-0.028	25.379	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.001	-0.003	26.977	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.010	0.008	29.950	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.932	-0.957	31.549	0.005	0.005	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.813	-0.916	35.071	0.036	0.036	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.915	-0.954	36.834	0.015	0.015	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.863	-0.924	39.194	0.030	0.030	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.029	-0.010	30.242	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.051	0.018	35.949	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.972	1.006	37.275	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.784	0.901	35.871	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	171	TRP	0	0.026	0.008	31.168	0.008	0.008	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.003	-0.017	34.990	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.074	-0.055	37.103	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.884	0.953	33.918	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.016	0.018	34.949	0.004	0.004	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.093	-0.032	31.005	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.042	0.010	32.236	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.001	-0.007	29.821	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.017	0.020	28.027	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.717	-0.823	22.049	0.026	0.026	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.012	0.020	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.764	-0.892	16.830	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.044	-0.012	18.782	0.019	0.019	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.069	0.034	20.576	0.016	0.016	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.027	0.006	15.434	0.030	0.030	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.015	-0.006	15.389	0.034	0.034	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.015	-0.005	16.891	0.024	0.024	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.006	-0.002	19.287	0.006	0.006	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.039	0.002	11.495	0.020	0.020	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.006	-0.030	15.064	0.050	0.050	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.824	0.910	16.020	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.050	-0.019	15.767	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.788	0.891	9.969	-0.940	-0.940	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.007	0.023	14.413	0.011	0.011	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.012	0.003	9.390	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.850	0.913	15.520	-0.103	-0.103	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.026	0.011	16.540	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.001	0.004	18.654	0.006	0.006	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.014	-0.025	20.353	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.017	0.009	22.621	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.012	-0.004	23.103	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.020	0.009	26.186	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.003	-0.012	28.672	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.003	-0.007	29.343	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.806	-0.908	31.293	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.086	-0.067	33.672	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.054	0.035	32.439	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.032	-0.007	36.754	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.762	0.873	39.929	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.072	0.042	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.038	-0.031	42.829	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.026	-0.022	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	TRP	0	-0.032	-0.007	33.499	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.020	-0.011	33.896	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.014	-0.007	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.942	0.965	31.016	0.083	0.083	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.833	-0.924	32.751	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.850	-0.902	34.115	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.003	0.005	29.150	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.923	-0.977	28.573	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.877	0.935	29.544	0.048	0.048	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.020	-0.021	31.325	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.018	0.009	24.875	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	MET	0	0.035	0.015	26.385	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.815	-0.887	27.900	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.027	0.009	28.005	0.004	0.004	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.002	0.000	23.594	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.872	0.930	24.486	0.074	0.074	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.043	0.039	26.588	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.003	-0.003	21.339	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.002	0.007	20.362	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.770	-0.843	23.093	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.027	-0.018	23.766	0.009	0.009	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.025	-0.006	17.990	0.010	0.010	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.051	-0.038	21.006	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.094	-0.041	23.210	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)