FMO DATABASE

FMODB ID: NN18Q

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	OptHSide
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	-3703632.156625
FMO2-HF: Nuclear repulsion	3591772.243269
FMO2-HF: Total energy	-111859.913356
FMO2-MP2: Total energy	-112185.94197

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.
-11.084	-2.59	7.134	-7.263	-8.364	-0.027

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 : -0.021 / 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	0.001	-0.002	3.825	-2.359	0.168	-0.027	-1.333	-1.167	0.006
4	A	10	GLU	-1	-0.851	-0.928	6.859	0.176	0.176	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.034	-0.016	9.536	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	12	PHE	0	-0.019	-0.005	13.185	0.023	0.023	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.813	-0.898	14.621	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.103	0.044	17.229	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	15	PRO	0	-0.008	-0.006	19.508	0.000	0.000	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.854	0.924	22.348	0.035	0.035	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.017	-0.007	24.391	0.001	0.001	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.754	0.865	27.328	0.005	0.005	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.109	0.048	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.059	-0.012	28.746	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.851	0.941	32.144	0.022	0.022	0.000	0.000	0.000	0.000
16	A	22	PHE	0	0.047	0.032	29.230	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.819	0.894	33.154	0.031	0.031	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.069	0.032	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.965	0.978	34.275	0.036	0.036	0.000	0.000	0.000	0.000
20	A	26	CYS	0	-0.068	-0.041	37.162	0.000	0.000	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.797	-0.882	38.215	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.067	0.052	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.982	0.972	31.478	0.050	0.050	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.011	0.009	32.824	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.032	0.002	30.727	0.003	0.003	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.023	-0.014	31.242	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.075	-0.043	27.462	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.024	0.013	23.812	0.004	0.004	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.014	0.003	25.107	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.007	-0.006	22.746	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.824	-0.938	22.509	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	38	HIS	0	0.011	0.011	20.402	0.007	0.007	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.092	-0.014	25.004	0.004	0.004	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.038	0.012	26.893	0.005	0.005	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.852	-0.936	30.546	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.004	0.011	33.308	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.011	0.008	28.766	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.807	0.923	28.276	0.035	0.035	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.027	-0.051	22.907	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	46	PHE	0	0.009	-0.019	22.116	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.038	0.035	19.557	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.003	-0.012	16.323	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.049	0.002	10.345	0.016	0.016	0.000	0.000	0.000	0.000
44	A	50	GLN	0	0.012	-0.004	8.958	0.032	0.032	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.034	0.012	4.388	-0.037	0.019	-0.001	-0.006	-0.049	0.000
46	A	52	LEU	0	0.019	0.029	4.989	-0.050	0.086	-0.001	-0.025	-0.110	0.000
47	A	53	ASN	0	-0.040	-0.036	1.965	-5.807	-3.121	6.454	-4.666	-4.474	-0.023
48	A	54	TYR	0	0.019	-0.010	2.932	-2.110	-0.177	0.255	-0.819	-1.369	-0.008
49	A	55	PHE	0	0.001	0.009	5.040	0.088	0.096	-0.001	-0.005	-0.002	0.000
50	A	56	GLY	0	0.037	0.010	8.613	0.035	0.035	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.977	0.984	10.162	0.174	0.174	0.000	0.000	0.000	0.000
52	A	58	VAL	0	0.018	0.019	8.195	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.883	0.989	11.015	0.235	0.235	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.031	-0.003	11.098	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.801	0.895	12.960	0.197	0.197	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.018	0.005	15.292	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.038	0.006	17.483	0.017	0.017	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.024	0.017	19.731	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.019	-0.010	19.443	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.050	0.027	22.439	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.974	0.984	23.427	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.012	-0.025	25.271	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.864	-0.933	22.943	0.053	0.053	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.041	0.004	21.686	0.005	0.005	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.002	-0.017	18.532	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.838	0.925	20.993	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	73	PRO	0	-0.016	-0.015	22.039	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.016	-0.015	23.597	0.003	0.003	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.018	-0.013	26.326	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	HIS	0	-0.021	-0.002	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.866	-0.906	27.206	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.022	0.014	21.568	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.030	-0.032	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.036	0.015	27.331	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.828	0.876	21.850	0.112	0.112	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.812	-0.891	22.048	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	83	CYS	0	-0.046	0.012	22.530	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.916	0.946	24.480	0.080	0.080	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.837	-0.914	24.807	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.029	0.023	25.900	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	TYR	0	-0.059	-0.025	19.874	0.004	0.004	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.049	0.016	17.716	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.789	-0.891	16.675	-0.163	-0.163	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.030	-0.007	16.690	0.015	0.015	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.812	-0.909	15.078	-0.208	-0.208	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.055	-0.048	9.265	0.022	0.022	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.065	0.026	13.357	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.052	-0.010	11.690	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.906	-0.969	12.715	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.879	0.934	13.809	0.125	0.125	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.975	0.991	10.984	0.125	0.125	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.034	-0.006	12.210	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.018	0.027	11.291	0.021	0.021	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.018	0.006	14.904	0.004	0.004	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.031	-0.015	14.282	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.024	-0.011	20.171	0.004	0.004	0.000	0.000	0.000	0.000
97	A	103	ASN	0	-0.020	-0.021	23.853	0.006	0.006	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.043	0.034	20.177	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.069	0.043	24.942	0.005	0.005	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.012	-0.001	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	107	GLN	0	-0.042	-0.032	28.937	0.005	0.005	0.000	0.000	0.000	0.000
102	A	108	CYS	0	-0.019	-0.008	30.910	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.017	-0.007	32.134	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.832	0.896	34.891	0.023	0.023	0.000	0.000	0.000	0.000
105	A	111	LYS	1	1.010	0.980	37.403	0.009	0.009	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.923	0.966	38.489	0.012	0.012	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.731	-0.860	36.150	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.009	0.013	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	115	LYS	1	1.049	1.022	33.544	0.010	0.010	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.943	-0.973	33.868	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.041	-0.026	31.123	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	ILE	0	0.054	0.023	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.012	0.007	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.001	-0.002	29.810	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.830	0.915	24.956	0.042	0.042	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.082	0.063	24.927	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	SER	0	0.013	0.015	26.079	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.710	0.830	24.045	0.052	0.052	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.950	0.973	18.527	0.089	0.089	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.053	-0.016	20.330	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	127	ASN	0	0.047	0.013	19.466	0.010	0.010	0.000	0.000	0.000	0.000
122	A	128	PRO	0	-0.033	-0.014	15.585	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.034	0.009	15.066	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.052	-0.009	16.391	0.006	0.006	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.003	0.004	19.625	0.010	0.010	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.017	0.001	22.613	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.803	-0.901	25.856	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.866	-0.949	27.484	0.004	0.004	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.032	-0.015	26.984	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.007	-0.004	24.994	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.084	-0.030	28.430	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.030	0.010	30.674	0.000	0.000	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.051	-0.051	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.954	-0.980	34.258	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.807	-0.910	30.524	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	TYR	0	-0.106	-0.059	29.572	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.799	-0.909	30.807	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.062	-0.025	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	ASN	0	-0.003	-0.004	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.022	0.000	27.324	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.031	0.005	24.903	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.928	0.971	20.628	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.004	0.013	18.786	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	150	CYS	0	0.002	0.006	15.172	0.008	0.008	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.009	-0.004	12.681	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	152	GLN	0	0.069	0.022	11.099	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.011	0.004	7.636	0.036	0.036	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.023	-0.019	7.923	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.023	-0.016	3.107	-0.349	0.021	0.055	-0.092	-0.333	0.000
150	A	156	PRO	0	-0.027	-0.032	7.730	0.067	0.067	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.890	-0.926	9.544	-0.236	-0.236	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.946	-0.971	11.816	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	159	HIS	0	-0.069	-0.026	13.715	0.011	0.011	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.056	0.027	15.750	0.018	0.018	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.073	-0.035	15.228	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	162	TYR	0	-0.051	-0.034	11.236	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.023	-0.028	11.380	0.027	0.027	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.005	0.005	6.811	0.020	0.020	0.000	0.000	0.000	0.000
159	A	165	ALA	0	-0.027	0.006	7.196	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.011	0.006	2.575	-0.871	-0.093	0.400	-0.317	-0.860	-0.002
161	A	167	PRO	0	-0.018	-0.025	5.799	0.119	0.119	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.020	0.005	8.649	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	169	LEU	0	-0.010	0.015	10.356	0.056	0.056	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.029	-0.022	12.498	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.016	-0.013	16.154	0.009	0.009	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.055	-0.021	18.052	0.016	0.016	0.000	0.000	0.000	0.000
167	A	173	PRO	0	-0.030	-0.022	21.261	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.005	0.007	22.976	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.005	-0.021	26.494	0.002	0.002	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.770	-0.888	30.230	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.039	0.008	32.895	0.003	0.003	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.759	0.868	35.332	0.022	0.022	0.000	0.000	0.000	0.000
173	A	179	ALA	0	0.001	0.011	36.272	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.027	-0.043	37.864	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	ASN	0	0.000	0.019	36.460	0.000	0.000	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.007	-0.013	32.899	0.002	0.002	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.076	-0.012	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.876	-0.944	33.463	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	185	LEU	0	-0.034	0.003	36.139	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.884	0.883	38.767	0.010	0.010	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.014	0.010	41.311	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	CYS	0	-0.068	-0.025	44.744	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.946	0.963	46.717	0.005	0.005	0.000	0.000	0.000	0.000
184	A	190	VAL	0	0.042	0.037	49.519	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	ASN	0	0.008	0.004	52.133	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.874	0.937	54.801	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.009	0.004	52.099	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	CYS	0	-0.003	-0.005	52.932	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.031	0.021	55.416	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	SER	0	0.011	0.015	57.673	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.023	0.022	56.677	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.869	0.902	57.554	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.029	0.000	56.993	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	GLY	0	0.044	0.027	57.839	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.888	-0.938	57.532	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.906	-0.939	57.124	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.041	-0.028	52.565	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	PHE	0	0.003	0.000	54.635	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.015	-0.010	47.582	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.033	-0.016	50.210	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	CYS	0	-0.037	-0.037	45.034	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.761	-0.833	41.529	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	209	LYS	1	0.879	0.937	43.024	0.009	0.009	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.069	0.053	42.046	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.015	-0.018	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.921	0.966	44.602	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	ASP	-1	-0.904	-0.950	44.783	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	ASP	-1	-0.819	-0.873	39.506	0.007	0.007	0.000	0.000	0.000	0.000
209	A	215	ILE	0	-0.049	-0.028	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.750	-0.856	42.548	0.010	0.010	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.012	0.000	43.949	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.767	0.841	38.665	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	219	PHE	0	0.024	0.004	44.379	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.003	-0.008	41.276	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	LEU	0	0.008	-0.006	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.894	-0.936	42.008	0.011	0.011	0.000	0.000	0.000	0.000
217	A	223	ASN	0	-0.056	-0.032	41.924	0.000	0.000	0.000	0.000	0.000	0.000
218	A	224	TRP	0	0.040	0.019	43.400	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.770	-0.879	41.320	0.012	0.012	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.035	0.008	45.520	0.001	0.001	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.830	0.905	42.664	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.015	0.003	48.289	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.043	-0.025	50.506	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	PHE	0	0.026	-0.010	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.020	-0.020	52.330	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	GLN	0	0.031	-0.019	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	ALA	0	-0.055	-0.026	52.357	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	ASP	-1	-0.810	-0.867	54.167	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.017	0.000	48.671	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	HIS	0	0.020	-0.005	51.932	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ARG	1	0.921	0.939	51.694	0.003	0.003	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.058	-0.053	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.001	0.018	46.965	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.035	0.009	48.746	0.000	0.000	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.024	0.016	46.964	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.002	0.021	51.522	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	PHE	0	0.009	-0.002	50.972	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	ARG	1	0.858	0.913	54.427	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	245	THR	0	0.030	0.011	53.328	0.001	0.001	0.000	0.000	0.000	0.000
240	A	246	PRO	0	0.033	0.036	50.586	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.036	0.028	53.881	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	PHE	0	-0.010	-0.007	49.395	0.000	0.000	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.040	-0.007	49.161	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	ARG	1	0.888	0.936	53.444	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.797	-0.901	56.556	0.005	0.005	0.000	0.000	0.000	0.000
246	A	252	ILE	0	-0.074	-0.044	55.560	0.000	0.000	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.049	0.012	58.440	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.954	-0.973	57.611	0.003	0.003	0.000	0.000	0.000	0.000
249	A	255	PRO	0	-0.060	-0.041	56.376	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ILE	0	0.049	0.041	50.844	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.049	-0.039	48.739	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.026	0.006	47.291	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	LYS	1	0.835	0.900	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	260	MET	0	-0.017	-0.003	44.990	0.001	0.001	0.000	0.000	0.000	0.000
255	A	261	GLN	0	0.032	0.012	38.807	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.027	0.017	42.004	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.824	0.880	37.701	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.832	0.903	34.477	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	PRO	0	-0.014	0.006	37.622	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.067	-0.069	37.234	0.002	0.002	0.000	0.000	0.000	0.000
261	A	267	ASP	-1	-0.795	-0.876	32.455	0.005	0.005	0.000	0.000	0.000	0.000
262	A	268	GLN	0	-0.016	-0.007	33.238	0.000	0.000	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.822	-0.869	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	270	VAL	0	-0.032	-0.031	34.703	0.000	0.000	0.000	0.000	0.000	0.000
265	A	271	SER	0	-0.020	-0.001	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.956	-0.980	37.713	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	273	PRO	0	-0.027	-0.032	38.261	0.000	0.000	0.000	0.000	0.000	0.000
268	A	274	MET	0	0.010	0.015	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.837	-0.893	45.037	0.001	0.001	0.000	0.000	0.000	0.000
270	A	276	PHE	0	0.001	0.004	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.945	0.966	50.474	0.000	0.000	0.000	0.000	0.000	0.000
272	A	278	TYR	0	-0.040	-0.024	51.022	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	LEU	0	-0.051	-0.037	55.267	0.000	0.000	0.000	0.000	0.000	0.000
274	A	280	PRO	0	0.008	0.020	58.817	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.845	-0.908	61.236	0.004	0.004	0.000	0.000	0.000	0.000

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