FMO DATABASE

FMODB ID: 14GZZ

Calculation Name: 5IG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG8

Chain ID: A

ChEMBL ID:

UniProt ID: B2G3C9

Base Structure: X-ray

Registration Date: 2023-06-20

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4409642.019643
FMO2-HF: Nuclear repulsion	4288869.240901
FMO2-HF: Total energy	-120772.778742
FMO2-MP2: Total energy	-121129.05162

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:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-3.635	3.15	7.784	-5.76	-8.808	-0.022

Interaction energy analysis for fragmet #1(A:5: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 : -0.037

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	VAL	0	0.002	0.013	3.765	-4.618	-0.246	-0.069	-2.055	-2.247	-0.007
4	A	8	VAL	0	0.000	0.009	5.429	0.634	0.634	0.000	0.000	0.000	0.000
5	A	9	LEU	0	-0.021	-0.006	7.967	-0.106	-0.106	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.010	-0.007	10.343	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.013	0.001	13.805	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.047	0.010	16.442	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.020	0.011	19.869	0.004	0.004	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.004	-0.049	23.176	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.051	-0.017	24.480	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.835	-0.887	22.645	0.111	0.111	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.031	-0.003	23.956	0.007	0.007	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.031	0.026	23.644	0.003	0.003	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.005	-0.013	22.070	0.004	0.004	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.008	-0.001	16.897	0.007	0.007	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.878	-0.938	18.771	0.105	0.105	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.879	0.927	20.078	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.001	-0.006	15.221	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.002	0.001	15.087	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.800	-0.884	15.506	0.027	0.027	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.052	-0.044	17.169	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.024	-0.022	10.682	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.933	-0.956	12.711	0.021	0.021	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.767	0.885	14.201	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.721	0.853	12.918	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.021	0.001	11.905	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.060	-0.016	7.961	-0.082	-0.082	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.029	0.005	8.132	0.007	0.007	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.022	0.025	8.810	0.171	0.171	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.006	-0.007	10.525	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.812	0.894	12.275	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.008	-0.004	14.794	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.771	-0.842	16.542	0.170	0.170	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.011	-0.010	18.721	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.803	-0.864	20.872	0.129	0.129	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.858	0.904	22.378	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.069	0.022	20.730	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.015	-0.029	22.905	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.045	-0.026	24.545	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.878	-0.943	23.970	0.107	0.107	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.051	-0.013	18.065	0.014	0.014	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.023	-0.007	19.364	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.023	0.006	15.218	0.035	0.035	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.059	-0.027	16.713	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.063	0.037	15.882	0.031	0.031	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.032	-0.009	16.681	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.025	0.003	17.138	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.005	-0.011	19.108	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.045	0.029	19.350	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.885	0.946	16.443	0.036	0.036	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.830	0.874	8.189	0.236	0.236	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.028	-0.013	12.665	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	PHE	0	-0.018	0.020	9.796	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.064	0.026	11.109	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.046	-0.022	11.248	0.068	0.068	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.017	0.004	12.342	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.009	-0.013	13.746	0.018	0.018	0.000	0.000	0.000	0.000
59	A	63	TYR	0	-0.031	-0.053	16.427	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.033	0.022	17.590	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	65	HIS	0	-0.027	-0.017	19.118	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.004	0.026	14.218	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.013	-0.019	12.954	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.062	-0.018	8.195	0.025	0.025	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.842	-0.929	7.212	0.338	0.338	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.031	0.014	7.168	0.446	0.446	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.835	-0.898	4.044	-0.158	0.013	-0.001	-0.046	-0.124	0.000
68	A	72	GLN	0	-0.037	-0.016	2.423	-2.904	-1.486	3.408	-1.741	-3.085	-0.014
69	A	73	VAL	0	0.002	0.008	3.123	4.053	4.439	1.345	-0.407	-1.324	-0.003
70	A	74	GLN	0	0.003	0.018	2.051	-1.330	-1.047	3.082	-1.502	-1.863	0.002
71	A	75	SER	0	-0.004	-0.031	3.587	-0.853	-0.698	0.019	-0.009	-0.165	0.000
72	A	76	VAL	0	0.001	0.006	7.276	0.191	0.191	0.000	0.000	0.000	0.000
73	A	77	TRP	0	0.049	0.011	10.557	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.019	-0.025	13.784	0.013	0.013	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.775	0.894	16.957	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.757	0.828	19.391	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.018	0.001	17.867	0.019	0.019	0.000	0.000	0.000	0.000
78	A	82	TRP	0	-0.010	-0.014	21.640	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.022	0.015	24.228	0.014	0.014	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.010	-0.005	25.157	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.860	-0.893	26.949	0.087	0.087	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.006	-0.013	28.980	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.006	-0.010	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.012	0.003	34.391	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.969	-0.983	38.040	0.043	0.043	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.017	-0.011	34.661	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.817	-0.912	39.088	0.042	0.042	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.002	-0.010	38.772	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	GLN	0	-0.002	0.000	36.996	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.047	0.018	36.086	0.003	0.003	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.871	0.955	34.232	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.838	-0.888	33.026	0.062	0.062	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.003	0.005	32.343	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	CYS	0	0.006	0.013	29.025	0.006	0.006	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.004	0.009	28.326	0.010	0.010	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.848	0.904	27.597	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.869	-0.947	26.511	0.083	0.083	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.039	-0.019	24.193	0.013	0.013	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.010	-0.026	22.687	0.013	0.013	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.022	-0.012	22.195	0.010	0.010	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.022	-0.022	19.509	0.007	0.007	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.036	-0.011	18.284	0.025	0.025	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.012	-0.004	17.244	0.029	0.029	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.006	0.006	17.266	0.005	0.005	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.033	0.003	11.064	0.021	0.021	0.000	0.000	0.000	0.000
106	A	110	TRP	0	0.045	0.009	12.690	0.073	0.073	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.837	-0.918	12.821	0.145	0.145	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.092	-0.051	11.072	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.000	-0.002	7.853	0.063	0.063	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.827	0.926	9.226	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.034	-0.018	5.872	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.044	0.001	6.267	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.822	0.902	7.121	-0.166	-0.166	0.000	0.000	0.000	0.000
114	A	118	TRP	0	-0.025	-0.025	9.432	0.088	0.088	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.057	0.001	12.309	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.687	-0.859	14.909	0.121	0.121	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.007	-0.012	14.891	0.032	0.032	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.073	0.028	16.849	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.017	0.002	18.947	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.070	-0.034	19.946	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.050	0.032	18.892	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.854	-0.916	22.795	0.097	0.097	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.936	0.970	25.049	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.010	-0.007	25.495	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.887	0.944	24.726	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.040	-0.005	28.749	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.930	0.957	32.047	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.023	0.006	34.546	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.034	-0.009	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.023	0.007	30.135	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.029	0.020	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.864	0.924	32.674	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.023	-0.009	30.348	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.040	0.004	34.849	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.031	-0.022	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.872	-0.917	36.589	0.024	0.024	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.076	-0.030	32.926	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.020	-0.011	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.039	-0.009	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.026	0.023	38.502	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.005	0.006	38.785	0.002	0.002	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.000	0.006	41.027	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.005	0.003	43.650	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.011	-0.028	41.477	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.013	0.028	44.746	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.006	-0.003	41.399	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	THR	0	0.005	0.000	44.313	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.030	-0.010	46.381	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	ASN	0	0.037	0.027	48.154	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.053	0.011	51.572	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.813	-0.893	53.684	0.018	0.018	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.023	-0.004	51.409	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.005	-0.010	50.678	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.847	0.899	52.111	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.915	-0.954	54.882	0.016	0.016	0.000	0.000	0.000	0.000
156	A	160	PHE	0	-0.004	0.005	47.748	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	PHE	0	-0.017	-0.019	50.884	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.076	-0.033	54.376	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.012	-0.001	52.867	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.020	-0.002	50.555	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.045	-0.021	53.115	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.009	-0.006	55.304	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.845	0.942	48.908	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	168	MET	0	0.043	0.016	51.506	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.019	0.018	48.616	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.005	0.005	45.727	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.901	0.933	45.054	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.040	-0.018	39.417	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.011	0.000	38.755	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	THR	0	0.000	0.016	32.287	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.011	0.002	35.465	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.035	0.009	32.103	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.039	-0.013	34.270	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.925	0.950	31.919	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.001	-0.001	35.784	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.021	0.000	34.161	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.885	-0.920	38.349	0.032	0.032	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.033	-0.027	33.010	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.011	0.007	31.659	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.839	-0.924	27.165	0.086	0.086	0.000	0.000	0.000	0.000
181	A	185	PHE	0	-0.036	-0.019	27.063	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.013	0.018	29.368	0.005	0.005	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.003	0.010	27.778	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.032	-0.020	31.433	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.023	-0.047	34.323	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.064	-0.023	36.932	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.876	0.878	40.293	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.005	0.023	43.428	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.876	0.920	46.595	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.008	-0.010	49.682	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.895	-0.933	51.219	0.020	0.020	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.879	-0.933	54.530	0.021	0.021	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.021	-0.027	55.573	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.892	-0.930	55.386	0.020	0.020	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.901	-0.927	55.027	0.024	0.024	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.016	-0.004	50.563	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.877	-0.949	51.300	0.024	0.024	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.023	-0.025	48.249	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.141	-0.080	45.163	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.885	0.964	48.396	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	205	TYR	0	0.016	0.001	49.375	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	CYS	0	-0.031	-0.005	44.757	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	PRO	0	0.021	0.008	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.001	0.020	43.516	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.024	0.008	39.628	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	PHE	0	0.015	-0.006	43.045	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	GLN	0	0.031	0.017	40.290	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.024	0.013	45.361	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.835	-0.902	46.044	0.028	0.028	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.014	-0.012	44.866	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.039	-0.019	46.803	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.885	0.927	43.409	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	217	GLN	0	-0.046	-0.026	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.036	0.017	41.049	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.929	-0.957	38.619	0.030	0.030	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.046	-0.034	35.617	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.841	0.906	29.594	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.012	-0.016	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.011	-0.001	24.339	0.004	0.004	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.026	-0.014	24.054	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.011	-0.008	18.794	0.009	0.009	0.000	0.000	0.000	0.000
222	A	226	ASN	0	-0.013	-0.008	17.368	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.030	0.016	20.106	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.059	-0.005	21.775	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.001	-0.010	24.501	0.006	0.006	0.000	0.000	0.000	0.000
226	A	230	PHE	0	0.000	-0.001	23.153	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.008	-0.004	28.663	0.003	0.003	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.018	0.024	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.023	-0.021	34.171	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.022	0.016	37.588	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.860	-0.924	40.226	0.018	0.018	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.031	-0.007	43.930	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.009	-0.030	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.018	0.014	48.083	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.034	0.017	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.060	-0.039	38.819	0.002	0.002	0.000	0.000	0.000	0.000
237	A	256	TRP	0	-0.014	-0.019	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.049	-0.025	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	258	HIS	0	0.029	0.001	33.435	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.058	0.033	35.965	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	THR	0	0.005	0.001	35.640	0.001	0.001	0.000	0.000	0.000	0.000
242	A	261	LEU	0	-0.006	0.011	33.090	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	PRO	0	0.022	0.011	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	263	ASP	-1	-0.821	-0.926	35.335	0.013	0.013	0.000	0.000	0.000	0.000
245	A	264	SER	0	-0.050	-0.031	35.413	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	LEU	0	0.031	0.027	35.148	0.001	0.001	0.000	0.000	0.000	0.000
247	A	266	LEU	0	0.014	0.010	31.111	0.002	0.002	0.000	0.000	0.000	0.000
248	A	267	GLN	0	0.007	-0.007	31.366	0.002	0.002	0.000	0.000	0.000	0.000
249	A	268	GLN	0	-0.007	0.000	32.133	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.011	0.007	29.871	0.002	0.002	0.000	0.000	0.000	0.000
251	A	270	GLN	0	-0.013	-0.006	26.621	0.005	0.005	0.000	0.000	0.000	0.000
252	A	271	ILE	0	0.001	0.008	27.704	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	PHE	0	-0.010	0.002	29.485	0.002	0.002	0.000	0.000	0.000	0.000
254	A	273	MET	0	0.009	0.002	23.214	0.002	0.002	0.000	0.000	0.000	0.000
255	A	274	ALA	0	-0.012	-0.003	24.571	0.005	0.005	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.094	-0.054	25.659	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	LEU	0	-0.053	-0.019	25.795	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	GLY	0	-0.052	-0.017	22.518	0.007	0.007	0.000	0.000	0.000	0.000
259	A	278	LEU	0	-0.053	-0.022	20.655	0.010	0.010	0.000	0.000	0.000	0.000
260	A	279	ASN	0	-0.031	-0.035	17.556	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	280	PHE	0	-0.020	-0.017	19.296	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.001	0.007	21.004	0.004	0.004	0.000	0.000	0.000	0.000
263	A	282	ALA	0	0.009	0.021	24.577	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	283	PHE	0	0.010	-0.006	26.535	0.001	0.001	0.000	0.000	0.000	0.000
265	A	284	ASP	-1	-0.750	-0.835	30.743	0.046	0.046	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.024	-0.003	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	ILE	0	-0.003	0.014	37.178	0.000	0.000	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.022	0.029	40.690	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	THR	0	0.031	0.009	42.943	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	PRO	0	0.006	0.004	46.481	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	GLY	0	-0.018	-0.015	49.585	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	GLY	0	-0.004	0.011	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	GLU	-1	-0.952	-0.971	44.724	0.017	0.017	0.000	0.000	0.000	0.000
274	A	293	TYR	0	-0.021	-0.040	38.931	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	VAL	0	-0.034	-0.023	40.919	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	PHE	0	0.003	0.003	32.305	0.001	0.001	0.000	0.000	0.000	0.000
277	A	296	LEU	0	-0.039	-0.034	36.551	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.777	-0.879	33.431	0.047	0.047	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.016	-0.010	27.106	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.040	-0.035	28.964	0.006	0.006	0.000	0.000	0.000	0.000
281	A	300	PRO	0	-0.023	-0.012	28.312	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	GLY	0	-0.014	-0.006	27.104	0.006	0.006	0.000	0.000	0.000	0.000
283	A	302	GLY	0	-0.022	0.000	24.519	0.007	0.007	0.000	0.000	0.000	0.000
284	A	303	GLU	-1	-0.767	-0.883	24.806	0.087	0.087	0.000	0.000	0.000	0.000
285	A	304	TRP	0	0.053	0.012	20.734	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	305	GLY	0	0.008	0.001	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	306	MET	0	0.005	0.001	27.235	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.048	0.029	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.773	-0.829	23.882	0.052	0.052	0.000	0.000	0.000	0.000
290	A	309	ARG	1	0.808	0.897	28.012	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.862	-0.931	30.282	0.033	0.033	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.043	-0.022	31.859	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	312	ASP	-1	-0.911	-0.941	29.414	0.022	0.022	0.000	0.000	0.000	0.000
294	A	313	LEU	0	-0.059	-0.018	27.852	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	314	PRO	0	-0.001	-0.004	23.444	0.005	0.005	0.000	0.000	0.000	0.000
296	A	315	ILE	0	0.011	-0.002	22.078	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	SER	0	-0.025	-0.050	19.747	0.004	0.004	0.000	0.000	0.000	0.000
298	A	317	GLN	0	-0.010	-0.011	18.108	0.008	0.008	0.000	0.000	0.000	0.000
299	A	318	ALA	0	0.060	0.038	17.577	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	319	ILE	0	-0.011	0.002	15.699	0.004	0.004	0.000	0.000	0.000	0.000
301	A	320	ALA	0	0.010	0.002	13.694	0.015	0.015	0.000	0.000	0.000	0.000
302	A	321	ASP	-1	-0.805	-0.901	12.755	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	322	PHE	0	0.011	0.016	13.056	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	323	LEU	0	0.018	0.011	10.194	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	324	VAL	0	-0.032	-0.003	8.285	0.033	0.033	0.000	0.000	0.000	0.000
306	A	325	PHE	0	-0.016	-0.011	8.586	-0.068	-0.068	0.000	0.000	0.000	0.000
307	A	326	GLY	0	-0.099	-0.033	10.934	-0.002	-0.002	0.000	0.000	0.000	0.000

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