FMO DATABASE

FMODB ID: 8927Y

Calculation Name: 1GJI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GJI

Chain ID: A

ChEMBL ID:

UniProt ID: P16236

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	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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3705165.768786
FMO2-HF: Nuclear repulsion	3593308.877117
FMO2-HF: Total energy	-111856.891669
FMO2-MP2: Total energy	-112183.232785

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:7:PRO)

Summations of interaction energy for fragment #1(A:7: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.
-11.027	-7.283	15.711	-10.266	-9.189	-0.035

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.025

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	9	ILE	0	-0.032	-0.017	3.825	-2.727	0.231	-0.027	-1.615	-1.316	0.009
4	A	10	GLU	-1	-0.904	-0.962	6.834	0.370	0.370	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.033	-0.020	9.545	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	12	PHE	0	-0.023	-0.008	13.186	0.015	0.015	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.779	-0.871	14.633	0.016	0.016	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.106	0.050	17.885	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	15	PRO	0	-0.022	-0.011	19.508	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.879	0.947	22.333	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.043	0.005	24.563	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.875	0.941	27.319	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.110	0.050	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.065	-0.022	29.139	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.849	0.934	32.115	0.004	0.004	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.046	0.035	29.078	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.882	0.949	33.106	0.009	0.009	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.066	0.035	34.411	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	LYS	1	1.034	1.020	35.327	0.018	0.018	0.000	0.000	0.000	0.000
20	A	26	CYS	0	-0.112	-0.058	37.029	0.000	0.000	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.810	-0.913	38.159	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.051	0.045	38.255	0.000	0.000	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.992	0.980	31.027	0.023	0.023	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.003	0.002	32.695	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.021	0.003	30.456	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.014	-0.019	31.189	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.058	-0.038	27.596	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.014	0.011	23.948	0.003	0.003	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.040	-0.011	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.004	-0.003	22.732	0.000	0.000	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.887	-0.966	21.875	0.032	0.032	0.000	0.000	0.000	0.000
32	A	38	HIS	0	0.012	0.008	20.696	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.105	-0.022	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.016	0.001	26.892	0.001	0.001	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.920	-0.972	30.548	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.031	-0.007	33.297	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.026	0.014	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.899	0.976	28.277	0.008	0.008	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.023	-0.051	22.957	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	PHE	0	-0.011	-0.035	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.039	0.035	19.522	0.002	0.002	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.014	-0.008	16.246	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.040	0.008	10.036	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	GLN	0	0.016	-0.009	8.723	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.030	0.017	4.411	-0.033	0.017	-0.001	-0.005	-0.043	0.000
46	A	52	LEU	0	0.000	0.019	4.982	0.027	0.027	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.033	-0.009	1.864	-6.162	-8.019	15.357	-7.733	-5.767	-0.036
48	A	54	TYR	0	0.008	-0.013	3.023	-1.467	0.148	0.169	-0.647	-1.138	-0.006
49	A	55	PHE	0	-0.006	0.013	5.229	-0.009	-0.005	-0.001	-0.003	0.001	0.000
50	A	56	GLY	0	0.044	0.001	8.804	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.971	0.981	10.370	0.093	0.093	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.032	0.021	8.347	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.994	1.052	10.860	0.173	0.173	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.033	-0.005	10.944	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.837	0.919	12.800	0.130	0.130	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.018	0.011	15.170	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.021	-0.005	17.348	0.008	0.008	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.026	0.016	19.628	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.008	-0.002	19.343	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.058	0.023	22.374	0.004	0.004	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.964	0.972	23.427	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.009	-0.019	25.271	0.001	0.001	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.875	-0.938	23.024	0.039	0.039	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.061	-0.011	21.448	0.003	0.003	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.009	-0.009	18.209	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.922	0.986	20.987	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	73	PRO	0	-0.032	-0.018	22.062	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.008	-0.011	23.551	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.011	-0.015	26.261	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	HIS	0	-0.050	-0.008	28.235	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.875	-0.932	27.054	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.030	0.010	21.354	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.036	-0.025	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.018	0.001	27.169	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.906	0.927	21.634	0.046	0.046	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.867	-0.935	21.685	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	83	CYS	0	-0.059	0.011	22.369	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.921	0.950	24.346	0.048	0.048	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.911	-0.963	24.685	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.009	0.005	25.799	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	TYR	0	-0.058	-0.021	19.711	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.040	0.004	17.263	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.855	-0.947	16.650	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.016	-0.001	16.528	0.010	0.010	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.885	-0.950	14.918	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.064	-0.046	8.845	0.016	0.016	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.073	0.024	13.420	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.059	-0.011	11.949	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.919	-0.974	12.960	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.889	0.942	13.779	0.036	0.036	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.975	0.993	11.205	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.018	0.003	12.185	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.015	0.020	11.611	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.003	0.005	14.864	0.004	0.004	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.024	-0.012	14.378	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.031	-0.016	20.121	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.015	-0.024	23.806	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.050	0.039	20.155	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.069	0.044	24.884	0.004	0.004	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.018	0.003	25.936	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	107	GLN	0	-0.049	-0.031	28.799	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	CYS	0	-0.006	-0.015	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.001	0.002	32.315	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.942	0.958	34.792	0.011	0.011	0.000	0.000	0.000	0.000
105	A	111	LYS	1	1.017	0.983	37.320	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.913	0.961	38.424	0.006	0.006	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.826	-0.912	35.756	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.023	0.003	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	LYS	1	1.055	1.010	33.491	0.009	0.009	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.960	-0.983	33.825	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.022	-0.019	31.095	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	118	ILE	0	0.061	0.023	28.465	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.002	0.007	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.006	-0.001	29.727	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.838	0.938	24.506	0.025	0.025	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.095	0.065	24.893	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	SER	0	0.024	0.023	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.773	0.884	24.045	0.038	0.038	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.949	0.965	18.196	0.079	0.079	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.069	-0.020	20.297	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	127	ASN	0	0.046	0.026	19.458	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.025	-0.011	15.543	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.015	0.005	14.516	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.019	0.001	16.530	0.004	0.004	0.000	0.000	0.000	0.000
125	A	131	VAL	0	-0.033	-0.023	19.368	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.024	0.005	22.296	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.846	-0.921	25.415	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.888	-0.973	27.295	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.001	0.001	26.181	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.013	-0.019	25.266	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.059	-0.013	28.404	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.005	0.017	30.807	0.000	0.000	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.048	-0.035	32.751	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.974	-0.989	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.890	-0.953	30.942	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	TYR	0	-0.092	-0.040	29.516	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.799	-0.915	30.804	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.079	-0.038	30.692	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	145	ASN	0	0.025	0.022	32.705	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.027	-0.001	27.446	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.043	0.003	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.928	0.983	20.676	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.015	0.019	18.768	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	CYS	0	-0.030	-0.004	15.963	0.005	0.005	0.000	0.000	0.000	0.000
145	A	151	PHE	0	0.017	0.001	12.632	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.077	0.026	11.022	0.006	0.006	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.019	0.005	7.400	0.033	0.033	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.034	-0.027	7.822	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.027	-0.032	3.418	-0.234	0.051	0.019	-0.062	-0.242	0.000
150	A	156	PRO	0	-0.055	-0.040	7.631	0.031	0.031	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.876	-0.945	9.522	-0.178	-0.178	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.952	-0.972	11.817	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	159	HIS	0	-0.073	-0.030	13.733	0.010	0.010	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.060	0.027	15.658	0.010	0.010	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.061	-0.026	15.163	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	TYR	0	0.003	0.023	11.000	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.038	-0.014	11.321	0.019	0.019	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.006	0.008	6.905	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.026	0.001	7.167	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.017	0.001	2.887	-0.762	-0.073	0.195	-0.201	-0.684	-0.002
161	A	167	PRO	0	-0.019	-0.021	5.409	0.148	0.148	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.019	-0.003	8.626	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	169	LEU	0	0.009	0.029	10.381	0.045	0.045	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.024	-0.018	12.498	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.027	-0.022	16.154	0.012	0.012	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.041	-0.029	18.034	0.007	0.007	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.043	-0.030	21.255	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.011	0.010	22.804	0.001	0.001	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.000	-0.021	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.775	-0.887	30.207	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.031	0.017	32.863	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.779	0.879	35.307	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	ALA	0	-0.008	0.020	36.253	0.000	0.000	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.035	-0.047	37.841	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	ASN	0	0.002	0.010	36.656	0.001	0.001	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.007	-0.033	32.998	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.069	0.000	34.253	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.872	-0.950	33.692	0.009	0.009	0.000	0.000	0.000	0.000
179	A	185	LEU	0	-0.031	0.014	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.980	0.965	38.770	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	187	ILE	0	-0.001	0.008	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	CYS	0	-0.066	-0.033	44.750	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.948	0.965	46.717	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.046	0.043	49.497	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	ASN	0	0.019	0.011	52.144	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.922	0.962	54.827	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.009	0.010	52.084	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	CYS	0	0.006	-0.004	52.962	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.006	0.017	55.446	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	SER	0	0.005	0.016	57.710	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.048	0.026	56.666	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.916	0.956	57.750	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.017	0.003	57.074	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	GLY	0	0.036	0.025	57.898	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.940	-0.981	57.517	0.007	0.007	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.930	-0.980	57.147	0.006	0.006	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.052	-0.029	52.626	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	PHE	0	-0.013	-0.006	54.650	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	ILE	0	0.000	-0.007	47.424	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.056	-0.019	50.209	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	CYS	0	-0.033	-0.040	44.976	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.818	-0.896	41.233	0.003	0.003	0.000	0.000	0.000	0.000
203	A	209	LYS	1	0.873	0.928	42.981	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.062	0.055	42.310	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.021	-0.028	41.129	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.952	0.974	44.593	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.939	-0.966	44.649	0.008	0.008	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.791	-0.855	39.510	0.013	0.013	0.000	0.000	0.000	0.000
209	A	215	ILE	0	-0.055	-0.029	41.937	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.818	-0.918	42.635	0.015	0.015	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.018	0.004	43.965	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.871	0.933	38.276	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	219	PHE	0	0.015	-0.003	44.409	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.006	-0.009	41.581	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.003	-0.012	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.887	-0.922	42.278	0.018	0.018	0.000	0.000	0.000	0.000
217	A	223	ASN	0	-0.045	-0.033	42.151	0.000	0.000	0.000	0.000	0.000	0.000
218	A	224	TRP	0	0.021	0.013	43.627	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.867	-0.963	41.720	0.019	0.019	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.032	0.008	45.763	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.879	0.948	43.063	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.008	0.008	48.337	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.042	-0.027	50.530	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	PHE	0	0.011	-0.011	47.893	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.031	-0.021	52.343	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	GLN	0	0.033	-0.016	49.459	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	ALA	0	-0.050	-0.026	52.358	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	ASP	-1	-0.791	-0.854	54.022	0.006	0.006	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.030	-0.001	48.732	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	HIS	0	0.012	-0.012	51.929	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ARG	1	0.920	0.938	51.684	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.050	-0.042	45.084	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	VAL	0	0.000	0.020	46.955	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.036	0.006	48.736	0.000	0.000	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.022	0.021	47.053	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	VAL	0	0.001	0.022	51.526	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	PHE	0	0.018	0.002	50.413	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	ARG	1	0.918	0.965	54.441	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	245	THR	0	0.005	0.001	53.282	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	PRO	0	0.029	0.034	50.690	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.024	0.038	53.962	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	PHE	0	0.011	0.001	49.827	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.023	-0.001	49.314	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	ARG	1	0.872	0.931	53.677	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.781	-0.881	56.784	0.009	0.009	0.000	0.000	0.000	0.000
246	A	252	ILE	0	-0.099	-0.056	55.977	0.000	0.000	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.056	0.008	58.658	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.953	-0.978	57.837	0.009	0.009	0.000	0.000	0.000	0.000
249	A	255	PRO	0	-0.070	-0.044	56.552	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ILE	0	0.057	0.049	51.119	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.064	-0.044	48.773	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.005	0.016	47.366	0.001	0.001	0.000	0.000	0.000	0.000
253	A	259	LYS	1	0.845	0.905	42.321	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	260	MET	0	-0.005	-0.001	45.027	0.000	0.000	0.000	0.000	0.000	0.000
255	A	261	GLN	0	0.034	-0.002	38.898	0.001	0.001	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.019	0.020	41.799	0.000	0.000	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.855	0.901	37.574	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.883	0.944	34.797	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	265	PRO	0	-0.024	0.003	37.635	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.073	-0.074	37.201	0.002	0.002	0.000	0.000	0.000	0.000
261	A	267	ASP	-1	-0.863	-0.929	32.454	0.017	0.017	0.000	0.000	0.000	0.000
262	A	268	GLN	0	-0.014	-0.002	33.254	0.001	0.001	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.928	-0.941	31.625	0.020	0.020	0.000	0.000	0.000	0.000
264	A	270	VAL	0	-0.047	-0.045	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	271	SER	0	-0.025	-0.012	36.080	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.959	-0.976	37.829	0.011	0.011	0.000	0.000	0.000	0.000
267	A	273	PRO	0	-0.044	-0.040	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	274	MET	0	0.006	0.016	41.537	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.819	-0.876	45.063	0.012	0.012	0.000	0.000	0.000	0.000
270	A	276	PHE	0	0.006	-0.003	47.631	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.936	0.962	50.507	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	278	TYR	0	-0.040	-0.046	51.321	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	LEU	0	-0.061	-0.044	55.308	0.000	0.000	0.000	0.000	0.000	0.000
274	A	280	PRO	0	0.019	0.028	58.862	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.925	-0.977	61.397	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)