FMO DATABASE

FMODB ID: JQ3Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3703229.546683
FMO2-HF: Nuclear repulsion	3591367.950722
FMO2-HF: Total energy	-111861.595961
FMO2-MP2: Total energy	-112187.471606

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.
-10.208	-2.164	7.118	-6.407	-8.756	-0.023

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 : -0.005 / q_NPA : -0.017

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	0.019	0.009	3.874	-2.191	0.306	-0.024	-1.365	-1.108	0.003
4	A	10	GLU	-1	-0.821	-0.911	7.208	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.029	-0.019	9.832	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	12	PHE	0	-0.006	0.004	13.541	0.026	0.026	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.813	-0.887	14.948	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.128	0.060	17.186	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	15	PRO	0	-0.025	-0.015	19.555	0.001	0.001	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.843	0.916	22.451	0.055	0.055	0.000	0.000	0.000	0.000
11	A	17	GLN	0	-0.007	-0.017	24.733	0.005	0.005	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.764	0.864	27.116	0.021	0.021	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.112	0.054	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.048	-0.016	28.686	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.837	0.924	32.368	0.028	0.028	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.049	0.025	29.279	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.805	0.902	32.961	0.035	0.035	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.071	0.028	34.569	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.938	0.956	33.897	0.034	0.034	0.000	0.000	0.000	0.000
20	A	26	CYS	0	-0.038	-0.019	37.072	0.000	0.000	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.769	-0.860	38.205	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.036	0.028	38.495	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.931	0.955	31.108	0.050	0.050	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.002	-0.001	32.785	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.020	0.023	30.919	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.039	0.012	31.147	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.075	-0.054	27.686	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.018	0.015	23.896	0.003	0.003	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.025	0.028	24.975	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.006	-0.007	22.977	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.809	-0.913	22.665	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	38	HIS	0	0.001	0.003	20.164	0.013	0.013	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.076	-0.015	25.291	0.006	0.006	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.030	0.012	27.032	0.007	0.007	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.833	-0.923	30.744	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.016	0.011	33.626	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.018	-0.011	28.900	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.837	0.921	28.485	0.047	0.047	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.022	-0.036	22.882	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.020	-0.006	22.384	0.008	0.008	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.021	0.020	19.622	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.018	-0.016	16.439	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.031	-0.002	10.419	0.012	0.012	0.000	0.000	0.000	0.000
44	A	50	GLN	0	0.029	0.027	8.961	0.068	0.068	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.008	0.006	4.460	-0.062	-0.004	-0.001	-0.007	-0.051	0.000
46	A	52	LEU	0	-0.018	0.005	4.612	0.004	0.190	-0.001	-0.046	-0.140	0.000
47	A	53	ASN	0	-0.036	-0.038	2.134	-4.950	-2.831	5.465	-3.463	-4.121	-0.016
48	A	54	TYR	0	0.018	-0.008	2.909	-2.224	-0.063	0.367	-0.961	-1.567	-0.010
49	A	55	PHE	0	-0.010	-0.003	4.941	0.081	0.099	-0.001	-0.006	-0.011	0.000
50	A	56	GLY	0	0.046	0.022	8.517	0.037	0.037	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.974	0.984	10.147	0.162	0.162	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.005	0.011	7.250	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.835	0.946	10.445	0.190	0.190	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.035	-0.015	10.805	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.807	0.911	12.967	0.154	0.154	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.014	-0.001	14.839	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.020	-0.004	17.186	0.020	0.020	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.001	0.003	19.410	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.015	0.012	19.363	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.025	0.009	22.435	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.965	0.971	23.404	0.004	0.004	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.011	-0.019	24.888	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.876	-0.932	22.783	0.048	0.048	0.000	0.000	0.000	0.000
64	A	70	PRO	0	0.002	0.018	21.635	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	TYR	0	-0.018	-0.019	18.398	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.830	0.916	20.599	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	73	PRO	0	-0.011	-0.011	21.938	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.008	-0.011	23.386	0.002	0.002	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.014	-0.002	26.120	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	HIS	0	0.013	0.018	28.410	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.840	-0.884	27.218	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.030	-0.007	21.690	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.061	-0.048	25.665	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.040	0.013	26.927	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.855	0.894	21.345	0.122	0.122	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.830	-0.892	21.961	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	83	CYS	0	-0.079	-0.011	22.567	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.921	0.949	24.343	0.068	0.068	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.852	-0.924	24.754	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.052	0.036	25.932	0.004	0.004	0.000	0.000	0.000	0.000
81	A	87	TYR	0	-0.064	-0.024	19.940	0.003	0.003	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.076	0.032	17.647	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.818	-0.907	16.776	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.016	0.003	16.779	0.012	0.012	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.815	-0.899	14.729	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.035	-0.027	9.448	0.018	0.018	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.056	0.025	13.096	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.019	0.006	11.718	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.898	-0.956	12.742	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.869	0.913	14.081	0.150	0.150	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.936	0.958	10.822	0.234	0.234	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.032	0.015	11.706	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.016	0.018	11.045	0.038	0.038	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.033	-0.004	14.953	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.039	-0.019	14.409	0.007	0.007	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.013	-0.002	20.278	0.006	0.006	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.019	-0.013	23.906	0.006	0.006	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.041	0.026	20.299	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.037	0.026	25.046	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.020	0.006	26.409	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	GLN	0	-0.010	-0.019	29.053	0.005	0.005	0.000	0.000	0.000	0.000
102	A	108	CYS	0	-0.036	0.002	31.104	0.000	0.000	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.021	0.010	31.893	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.805	0.870	34.508	0.021	0.021	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.992	0.973	37.099	0.009	0.009	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.922	0.976	38.616	0.010	0.010	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.694	-0.844	35.950	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.004	0.018	32.940	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	LYS	1	1.047	1.026	33.197	0.003	0.003	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.932	-0.953	33.819	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.033	-0.038	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	118	ILE	0	0.038	0.018	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.002	-0.006	28.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.013	-0.005	30.022	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.797	0.882	24.757	0.035	0.035	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.059	0.041	24.859	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	123	SER	0	-0.037	-0.022	25.837	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.782	0.878	24.060	0.036	0.036	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.953	0.980	18.382	0.042	0.042	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.037	-0.006	19.999	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	127	ASN	0	0.006	-0.014	19.497	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.029	-0.015	15.484	0.006	0.006	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.032	0.000	14.286	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.056	-0.020	15.489	0.006	0.006	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.008	0.020	19.001	0.008	0.008	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.037	0.020	22.093	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.828	-0.906	25.351	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.882	-0.959	27.396	0.020	0.020	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.024	-0.014	26.243	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.007	0.007	24.738	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.038	-0.026	28.023	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.045	-0.002	30.358	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.005	-0.026	32.725	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.957	-0.973	34.377	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.841	-0.914	29.718	0.011	0.011	0.000	0.000	0.000	0.000
136	A	142	TYR	0	-0.110	-0.071	29.412	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.828	-0.917	30.630	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.037	-0.022	30.651	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	ASN	0	-0.034	-0.015	32.688	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.018	-0.002	27.258	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.028	-0.006	25.099	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.903	0.959	20.669	0.015	0.015	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.016	0.007	18.923	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	CYS	0	-0.005	-0.002	15.330	0.005	0.005	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.009	0.004	12.780	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.068	0.025	11.035	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.020	0.010	7.585	0.028	0.028	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.024	-0.017	8.266	0.009	0.009	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.032	0.013	2.545	-0.596	-0.105	0.467	-0.215	-0.743	0.001
150	A	156	PRO	0	-0.015	-0.020	7.280	0.063	0.063	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.796	-0.869	9.157	-0.131	-0.131	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.954	-0.970	11.706	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	159	HIS	0	-0.056	-0.031	13.657	0.004	0.004	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.033	0.014	15.096	0.014	0.014	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.112	-0.049	15.385	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	TYR	0	-0.050	-0.046	11.125	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.022	-0.044	12.149	0.003	0.003	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.016	0.001	6.796	0.031	0.031	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.041	-0.017	6.813	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.009	0.003	2.491	-0.682	-0.168	0.846	-0.344	-1.015	-0.001
161	A	167	PRO	0	-0.002	-0.015	5.296	0.088	0.088	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.028	0.001	8.179	-0.125	-0.125	0.000	0.000	0.000	0.000
163	A	169	LEU	0	-0.001	0.013	10.598	0.051	0.051	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.048	-0.024	12.491	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.026	-0.021	16.201	0.002	0.002	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.032	-0.027	18.495	0.018	0.018	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.043	-0.005	21.601	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.009	0.005	23.124	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.038	0.006	26.548	0.005	0.005	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.781	-0.884	30.291	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.024	0.004	33.105	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.728	0.846	35.795	0.026	0.026	0.000	0.000	0.000	0.000
173	A	179	ALA	0	0.001	0.000	36.443	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.040	-0.029	37.904	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.014	-0.001	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.021	-0.011	33.254	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.029	-0.002	33.995	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.881	-0.946	33.265	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	185	LEU	0	-0.034	0.003	36.005	0.001	0.001	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.890	0.891	39.073	0.018	0.018	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.024	0.012	41.647	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	CYS	0	-0.059	-0.018	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.929	0.960	46.769	0.011	0.011	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.056	0.030	49.732	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.014	0.001	52.163	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.844	0.915	54.932	0.005	0.005	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.039	0.022	52.607	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	CYS	0	-0.010	0.000	53.394	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.053	0.021	55.858	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	SER	0	-0.002	0.006	57.871	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.009	-0.002	56.139	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.894	0.936	57.172	0.001	0.001	0.000	0.000	0.000	0.000
193	A	199	GLY	0	0.002	0.019	57.142	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	GLY	0	-0.010	-0.005	57.568	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.827	-0.906	57.746	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.904	-0.927	57.316	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.023	-0.020	52.889	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	PHE	0	0.003	-0.001	54.627	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	ILE	0	0.012	0.007	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.035	-0.020	50.170	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	CYS	0	-0.036	-0.032	45.014	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.772	-0.845	41.639	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	209	LYS	1	0.898	0.950	43.192	0.013	0.013	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.103	0.070	42.561	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.034	-0.008	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.857	0.899	44.716	0.002	0.002	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.857	-0.906	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.814	-0.873	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	215	ILE	0	-0.040	-0.023	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.766	-0.855	42.340	0.001	0.001	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.004	0.005	44.238	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.797	0.872	39.171	0.002	0.002	0.000	0.000	0.000	0.000
213	A	219	PHE	0	0.031	-0.007	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.011	-0.017	41.198	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	LEU	0	0.017	0.001	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.888	-0.941	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	223	ASN	0	-0.064	-0.029	41.477	0.001	0.001	0.000	0.000	0.000	0.000
218	A	224	TRP	0	0.016	0.013	43.595	0.001	0.001	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.787	-0.881	41.514	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.019	0.005	45.523	0.001	0.001	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.842	0.899	42.995	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.023	-0.008	48.527	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.037	-0.015	50.960	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	PHE	0	0.016	-0.014	47.849	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.016	-0.025	53.086	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	GLN	0	0.035	-0.009	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	ALA	0	-0.028	-0.006	52.517	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	ASP	-1	-0.798	-0.861	54.293	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.029	-0.003	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	HIS	0	0.051	0.016	51.788	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ARG	1	0.905	0.936	52.098	0.005	0.005	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.048	-0.039	45.201	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.006	0.009	46.990	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.000	-0.004	48.835	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.019	-0.003	47.153	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.019	0.010	51.650	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	PHE	0	-0.002	-0.007	51.291	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	ARG	1	0.836	0.899	54.643	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	THR	0	0.019	0.012	53.663	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	PRO	0	0.043	0.042	50.558	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.021	0.021	53.848	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	248	PHE	0	0.014	0.005	49.319	0.000	0.000	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.031	-0.005	49.405	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	ARG	1	0.884	0.926	53.573	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.796	-0.890	56.738	0.000	0.000	0.000	0.000	0.000	0.000
246	A	252	ILE	0	-0.080	-0.045	55.805	0.000	0.000	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.029	-0.001	58.789	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.947	-0.965	57.929	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	255	PRO	0	-0.053	-0.042	56.579	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ILE	0	0.025	0.027	51.344	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.047	-0.035	48.832	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.006	0.028	47.469	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	LYS	1	0.821	0.889	42.474	0.009	0.009	0.000	0.000	0.000	0.000
254	A	260	MET	0	-0.013	-0.001	45.402	0.001	0.001	0.000	0.000	0.000	0.000
255	A	261	GLN	0	0.015	0.013	39.247	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.016	0.006	42.367	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.805	0.874	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.810	0.893	34.628	0.011	0.011	0.000	0.000	0.000	0.000
259	A	265	PRO	0	-0.026	-0.009	37.822	0.000	0.000	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.070	-0.067	36.999	0.001	0.001	0.000	0.000	0.000	0.000
261	A	267	ASP	-1	-0.787	-0.876	32.349	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	268	GLN	0	-0.018	-0.001	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.789	-0.853	31.813	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	270	VAL	0	-0.036	-0.038	34.936	0.002	0.002	0.000	0.000	0.000	0.000
265	A	271	SER	0	-0.037	-0.019	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.926	-0.964	38.096	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	273	PRO	0	-0.051	-0.028	38.322	0.001	0.001	0.000	0.000	0.000	0.000
268	A	274	MET	0	0.012	0.022	41.571	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.819	-0.895	45.205	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	276	PHE	0	-0.040	-0.020	47.543	0.000	0.000	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.917	0.941	50.566	0.007	0.007	0.000	0.000	0.000	0.000
272	A	278	TYR	0	-0.010	-0.014	51.251	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	LEU	0	-0.040	-0.023	55.377	0.000	0.000	0.000	0.000	0.000	0.000
274	A	280	PRO	0	0.053	0.034	58.946	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.911	-0.938	61.357	-0.001	-0.001	0.000	0.000	0.000	0.000

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