FMO DATABASE

FMODB ID: 37JGL

Calculation Name: 2G7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SE57

Base Structure: X-ray

Registration Date: 2023-09-27

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2683090.791171
FMO2-HF: Nuclear repulsion	2590583.407353
FMO2-HF: Total energy	-92507.383818
FMO2-MP2: Total energy	-92778.876916

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
14.42	17.451	0.024	-1.444	-1.611	0.007

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.963

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	7	ASP	-1	-0.757	-0.873	3.420	39.279	42.245	0.025	-1.441	-1.550	0.007
4	A	8	TYR	0	-0.113	-0.101	5.302	-3.540	-3.475	-0.001	-0.003	-0.061	0.000
5	A	9	ILE	0	0.038	0.024	8.469	0.301	0.301	0.000	0.000	0.000	0.000
6	A	10	GLN	0	0.067	0.022	10.511	-2.280	-2.280	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.017	-0.024	13.724	-0.871	-0.871	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.037	0.022	12.200	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.838	-0.877	15.170	16.080	16.080	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.928	0.959	16.997	-16.518	-16.518	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.004	0.002	18.810	-0.801	-0.801	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.015	-0.006	17.298	-0.728	-0.728	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.020	0.018	21.174	-0.608	-0.608	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.031	-0.027	23.132	-0.600	-0.600	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.043	-0.028	22.978	-0.512	-0.512	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.014	0.001	23.586	-0.389	-0.389	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.004	0.016	27.093	-0.314	-0.314	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.090	-0.041	28.688	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.748	-0.864	31.634	9.067	9.067	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.002	0.001	34.214	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.042	-0.033	36.506	-0.423	-0.423	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.729	0.850	32.777	-9.419	-9.419	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.064	0.040	35.193	0.229	0.229	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.004	-0.009	36.658	0.271	0.271	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.030	0.038	33.568	-0.219	-0.219	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.002	-0.033	35.429	0.207	0.207	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.031	-0.026	29.334	0.168	0.168	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.043	-0.031	31.606	0.283	0.283	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.699	-0.804	33.047	8.359	8.359	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.053	0.034	29.498	0.135	0.135	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.078	-0.048	28.031	0.306	0.306	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.032	-0.034	28.425	0.236	0.236	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.831	-0.883	29.463	9.710	9.710	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.031	-0.012	24.977	0.236	0.236	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.035	0.037	24.920	0.444	0.444	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.079	-0.042	21.384	0.591	0.591	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.032	0.011	24.579	-0.458	-0.458	0.000	0.000	0.000	0.000
38	A	42	ARG	1	1.043	0.996	26.172	-8.978	-8.978	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.002	-0.004	25.753	0.047	0.047	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.004	0.011	22.000	0.224	0.224	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.102	0.045	23.509	0.285	0.285	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.943	0.974	25.671	-9.901	-9.901	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.955	0.975	18.270	-15.520	-15.520	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.028	0.029	20.743	0.260	0.260	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.057	0.032	23.461	0.063	0.063	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.033	-0.017	26.482	-0.189	-0.189	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.044	-0.026	20.881	0.049	0.049	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.026	0.007	22.843	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.001	-0.001	25.423	-0.419	-0.419	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.912	0.958	25.808	-11.700	-11.700	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.007	0.001	21.435	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.012	0.023	26.019	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.007	0.001	23.707	-0.135	-0.135	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.009	0.002	28.193	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.006	-0.007	30.504	0.024	0.024	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.023	0.007	33.713	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.030	-0.027	34.998	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.035	0.022	38.595	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.063	-0.025	36.927	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.739	0.854	36.545	-7.827	-7.827	0.000	0.000	0.000	0.000
61	A	65	TRP	0	-0.002	0.002	31.304	0.188	0.188	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.034	0.021	34.061	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.046	0.035	28.815	0.236	0.236	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.045	-0.035	31.299	-0.331	-0.331	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.076	0.007	32.152	0.192	0.192	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.910	0.971	27.935	-10.590	-10.590	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.030	-0.004	26.754	0.301	0.301	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.001	0.006	28.251	0.195	0.195	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.013	-0.002	29.165	-0.098	-0.098	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.038	-0.017	23.444	0.177	0.177	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.045	0.021	26.031	0.220	0.220	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.015	0.005	27.981	0.041	0.041	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.096	-0.036	24.549	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	TYR	0	0.004	0.000	25.468	0.429	0.429	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.025	0.023	27.166	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	80	GLH	0	-0.002	-0.046	29.373	0.091	0.091	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.009	0.009	30.534	0.045	0.045	0.000	0.000	0.000	0.000
78	A	82	HIS	0	-0.037	-0.028	28.646	-0.320	-0.320	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.012	-0.001	27.540	0.026	0.026	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.022	0.004	29.192	0.012	0.012	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.021	-0.014	32.011	-0.179	-0.179	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.905	-0.941	27.995	10.302	10.302	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.008	-0.008	28.834	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.017	0.004	30.400	-0.168	-0.168	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.010	0.008	33.680	-0.281	-0.281	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.000	-0.011	30.930	-0.258	-0.258	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.873	0.915	29.980	-9.873	-9.873	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.023	-0.017	35.967	-0.274	-0.274	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.014	-0.006	36.854	-0.241	-0.241	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.845	-0.910	35.784	8.232	8.232	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.008	-0.010	39.467	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.006	0.008	42.230	-0.214	-0.214	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.969	-0.977	40.323	7.551	7.551	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.814	0.900	39.215	-7.878	-7.878	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.026	-0.037	45.308	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.009	0.005	47.275	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.771	-0.839	47.728	5.797	5.797	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.033	-0.013	46.210	0.143	0.143	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.023	0.038	42.304	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.063	-0.054	42.167	0.013	0.013	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.048	0.048	36.153	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.002	0.000	40.319	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.007	-0.011	38.010	0.171	0.171	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.013	0.004	41.210	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.854	-0.914	42.280	7.210	7.210	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.014	0.002	44.577	-0.143	-0.143	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.067	0.036	47.331	0.026	0.026	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.862	-0.901	48.159	6.144	6.144	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.032	-0.022	44.725	0.152	0.152	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.003	0.001	42.915	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.002	-0.019	43.312	0.110	0.110	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.011	0.012	38.378	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.045	0.014	37.459	0.150	0.150	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.870	0.930	39.532	-6.848	-6.848	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.035	0.027	39.208	0.088	0.088	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.026	-0.009	42.188	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.021	0.013	45.573	0.065	0.065	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.931	0.954	45.824	-6.730	-6.730	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.882	0.930	51.037	-6.001	-6.001	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.026	0.014	54.633	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.021	0.019	57.827	0.005	0.005	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.053	-0.049	53.522	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.025	0.011	52.064	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.031	0.001	51.553	0.218	0.218	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.057	0.026	47.676	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.014	0.021	46.799	0.034	0.034	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.021	0.011	40.607	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.013	-0.004	43.821	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.057	-0.043	44.883	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.758	0.851	45.836	-6.519	-6.519	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.013	-0.003	49.088	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.070	0.042	50.270	0.110	0.110	0.000	0.000	0.000	0.000
133	A	137	ALA	0	0.024	0.010	49.060	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.034	0.006	50.686	0.015	0.015	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.002	0.012	54.032	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.003	-0.010	50.647	0.034	0.034	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.003	-0.016	49.474	0.006	0.006	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.010	-0.006	45.814	0.137	0.137	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.063	0.033	46.298	0.125	0.125	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.804	0.856	47.947	-5.652	-5.652	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.026	-0.019	44.831	0.030	0.030	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.048	-0.022	41.698	0.161	0.161	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.007	0.004	44.268	0.078	0.078	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.020	0.012	46.833	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	149	TRP	0	-0.021	-0.019	42.969	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.015	0.015	43.272	0.173	0.173	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.014	0.003	42.432	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.041	0.007	45.233	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.855	-0.929	45.446	6.797	6.797	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.015	-0.009	43.475	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.028	-0.014	46.922	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.947	-0.976	49.847	5.820	5.820	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.846	0.914	45.330	-6.730	-6.730	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.018	0.001	48.912	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.039	-0.009	51.541	-0.120	-0.120	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.021	-0.008	54.317	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.869	-0.915	50.725	6.218	6.218	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.057	-0.025	54.282	0.026	0.026	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.046	-0.045	56.320	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	164	PHE	0	-0.025	-0.014	56.970	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	165	GLN	0	0.019	0.041	60.290	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.837	0.920	61.198	-4.844	-4.844	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.057	-0.019	57.618	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.030	0.018	61.676	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.035	-0.047	62.581	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.929	-0.966	61.853	4.943	4.943	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.091	-0.043	58.937	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.006	0.011	56.776	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.003	-0.004	60.913	0.034	0.034	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.069	-0.062	61.648	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.072	0.027	58.184	0.063	0.063	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.002	0.002	58.186	0.075	0.075	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.804	-0.882	59.655	5.057	5.057	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.003	-0.005	52.917	0.056	0.056	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.825	-0.899	53.373	6.021	6.021	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.903	0.954	55.218	-5.391	-5.391	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.817	-0.901	54.994	5.523	5.523	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.005	-0.001	49.833	0.099	0.099	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.043	-0.021	51.038	0.115	0.115	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.830	0.898	52.631	-5.372	-5.372	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.022	-0.005	47.939	0.057	0.057	0.000	0.000	0.000	0.000
182	A	186	ARG	1	0.807	0.898	47.642	-6.093	-6.093	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.957	-0.968	48.238	5.780	5.780	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.081	-0.033	50.175	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.011	-0.003	45.970	0.080	0.080	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.037	-0.038	45.037	0.158	0.158	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.004	0.009	47.268	-0.143	-0.143	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.001	-0.022	49.795	0.080	0.080	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.003	-0.007	52.629	-0.076	-0.076	0.000	0.000	0.000	0.000
190	A	194	SER	0	0.026	-0.006	55.284	0.061	0.061	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.822	-0.896	58.063	5.057	5.057	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.752	-0.843	57.091	5.417	5.417	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.006	0.023	53.469	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.904	-0.966	57.520	5.332	5.332	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.947	0.967	59.821	-4.693	-4.693	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.027	-0.015	61.082	0.016	0.016	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.030	0.007	53.772	0.074	0.074	0.000	0.000	0.000	0.000
198	A	202	ILE	0	0.002	-0.004	54.503	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.018	-0.026	50.701	0.067	0.067	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.001	0.028	48.076	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.030	-0.018	45.353	0.093	0.093	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.053	0.030	42.383	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	207	PRO	0	0.003	0.011	40.594	0.116	0.116	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.021	-0.006	34.745	0.070	0.070	0.000	0.000	0.000	0.000
205	A	209	HIS	1	0.848	0.921	34.690	-8.292	-8.292	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.755	-0.860	30.393	9.741	9.741	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.012	-0.004	27.116	-0.153	-0.153	0.000	0.000	0.000	0.000
208	A	212	GLY	0	-0.043	-0.010	29.079	0.003	0.003	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.004	0.003	31.489	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	214	THR	0	0.005	0.015	34.296	-0.387	-0.387	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.030	-0.018	35.651	0.161	0.161	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.008	-0.010	33.451	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.015	-0.001	36.697	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.060	-0.007	38.911	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.055	0.035	38.493	0.049	0.049	0.000	0.000	0.000	0.000
216	A	220	ALA	0	-0.015	-0.024	41.160	-0.161	-0.161	0.000	0.000	0.000	0.000
217	A	221	CYS	0	0.014	0.018	44.588	0.043	0.043	0.000	0.000	0.000	0.000
218	A	222	SER	0	-0.028	-0.009	47.231	-0.108	-0.108	0.000	0.000	0.000	0.000
219	A	223	THR	0	0.007	-0.009	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	SER	0	0.009	0.008	53.913	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.048	0.000	57.604	0.007	0.007	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.049	-0.015	60.340	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.759	0.854	53.825	-5.751	-5.751	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.014	-0.012	54.666	0.015	0.015	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.063	0.040	58.384	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.081	0.016	56.865	0.094	0.094	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.010	0.006	55.929	0.099	0.099	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.014	0.009	56.041	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.026	0.002	50.167	0.088	0.088	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.858	0.911	51.723	-5.594	-5.594	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.837	-0.903	51.047	5.870	5.870	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.050	-0.029	50.875	0.117	0.117	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.018	0.011	47.965	0.130	0.130	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.022	0.027	46.449	0.175	0.175	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.000	0.006	45.257	0.185	0.185	0.000	0.000	0.000	0.000
236	A	240	CYS	0	-0.027	-0.019	42.226	0.171	0.171	0.000	0.000	0.000	0.000
237	A	241	VAL	0	0.031	0.020	41.364	0.193	0.193	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.015	0.001	41.129	0.188	0.188	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.031	-0.005	38.823	0.191	0.191	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.021	0.012	37.034	0.263	0.263	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.009	0.000	36.217	0.246	0.246	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.008	0.017	35.848	0.226	0.226	0.000	0.000	0.000	0.000
243	A	247	ALA	0	-0.009	-0.009	32.781	0.269	0.269	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.009	0.015	31.433	0.276	0.276	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.013	-0.037	31.449	0.171	0.171	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.027	0.006	29.155	0.224	0.224	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.828	-0.879	27.167	10.636	10.636	0.000	0.000	0.000	0.000
248	A	252	MET	0	-0.071	-0.016	26.615	0.432	0.432	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.008	-0.021	26.389	0.049	0.049	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.071	-0.022	27.036	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	255	ALA	0	0.003	-0.001	29.271	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)