FMO DATABASE

FMODB ID: VR171

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4409151.987725
FMO2-HF: Nuclear repulsion	4288380.928207
FMO2-HF: Total energy	-120771.059518
FMO2-MP2: Total energy	-121127.373777

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.
-7.078	-0.321	11.683	-8.812	-9.628	-0.046

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 : -0.038 / q_NPA : -0.041

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	0.006	0.016	3.614	-4.239	0.802	-0.068	-2.382	-2.592	-0.010
4	A	8	VAL	0	-0.012	0.007	5.568	0.709	0.709	0.000	0.000	0.000	0.000
5	A	9	LEU	0	-0.011	-0.002	8.097	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.012	-0.011	10.344	0.023	0.023	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.002	0.007	13.941	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.050	0.021	16.493	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.012	0.015	19.888	0.002	0.002	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.006	-0.044	22.940	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.056	-0.025	23.954	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.858	-0.923	22.758	0.052	0.052	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.013	-0.014	23.901	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.065	0.042	23.769	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.028	-0.027	22.306	0.001	0.001	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.011	0.004	17.129	0.005	0.005	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.883	-0.938	18.891	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.900	0.946	20.187	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.001	-0.006	15.370	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.005	-0.003	15.199	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.873	-0.940	15.607	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.050	-0.035	17.249	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.021	-0.019	10.866	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.913	-0.947	12.777	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.846	0.938	14.221	0.013	0.013	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.771	0.887	12.565	0.010	0.010	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.027	0.000	11.964	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.060	-0.018	8.115	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.031	0.005	8.119	0.092	0.092	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.018	0.022	8.715	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.007	-0.007	9.792	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.841	0.908	11.585	0.037	0.037	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.010	-0.001	14.125	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.777	-0.815	15.919	0.045	0.045	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.003	-0.015	18.202	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.783	-0.862	20.368	0.041	0.041	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.899	0.954	21.544	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.076	0.020	20.156	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.012	-0.033	22.284	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.046	-0.027	23.900	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.913	-0.966	23.059	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.051	-0.016	17.363	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.024	-0.010	18.636	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.019	0.003	14.824	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.064	-0.030	16.320	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.067	0.040	15.821	0.008	0.008	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.017	0.011	16.625	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.017	-0.003	17.070	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.003	-0.015	19.044	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.039	0.023	19.245	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.886	0.946	16.397	0.027	0.027	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.866	0.907	8.228	0.149	0.149	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.015	-0.013	12.554	0.018	0.018	0.000	0.000	0.000	0.000
54	A	58	PHE	0	-0.036	0.020	9.749	0.019	0.019	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.091	0.031	11.025	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.039	-0.022	11.126	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.015	0.004	11.665	0.017	0.017	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.007	-0.012	13.094	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	63	TYR	0	-0.044	-0.096	15.759	0.017	0.017	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.046	0.030	16.894	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	65	HIS	0	-0.037	-0.021	18.486	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.001	0.025	13.552	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.024	-0.029	12.241	0.032	0.032	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.054	-0.010	7.555	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.848	-0.927	7.169	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.031	0.012	6.562	0.025	0.025	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.864	-0.926	3.936	0.075	0.273	0.000	-0.056	-0.141	0.000
68	A	72	GLN	0	-0.025	-0.023	2.172	-2.031	-1.164	4.397	-2.079	-3.184	-0.021
69	A	73	VAL	0	0.018	0.016	2.487	-1.330	-0.119	2.006	-1.355	-1.863	-0.023
70	A	74	GLN	0	0.020	0.018	1.860	1.018	0.313	5.334	-2.902	-1.726	0.008
71	A	75	SER	0	-0.010	-0.013	3.683	-0.929	-0.784	0.014	-0.038	-0.122	0.000
72	A	76	VAL	0	0.010	0.005	7.371	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	77	TRP	0	0.046	0.014	10.670	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.008	-0.019	13.898	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.801	0.933	17.072	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.843	0.891	19.513	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.030	0.001	17.985	0.007	0.007	0.000	0.000	0.000	0.000
78	A	82	TRP	0	-0.020	-0.015	21.766	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.026	0.014	23.899	0.009	0.009	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.006	-0.008	24.967	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.855	-0.908	26.463	0.021	0.021	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.016	-0.016	28.372	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.012	-0.017	31.077	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	GLY	0	-0.018	-0.010	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.981	-0.994	37.388	0.016	0.016	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.043	-0.004	34.131	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.819	-0.912	38.494	0.015	0.015	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.006	-0.006	38.391	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	GLN	0	0.010	0.001	37.511	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.057	0.022	35.775	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.932	0.978	33.920	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.844	-0.905	32.819	0.040	0.040	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.010	-0.006	32.449	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.008	0.012	29.337	0.004	0.004	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.023	0.005	28.132	0.005	0.005	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.869	0.925	27.642	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.908	-0.971	26.746	0.054	0.054	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.034	-0.004	24.022	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.011	-0.020	22.688	0.009	0.009	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.019	0.001	22.623	0.014	0.014	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.017	-0.024	19.422	0.009	0.009	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.026	-0.006	17.876	0.016	0.016	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.018	-0.006	17.663	0.029	0.029	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.006	0.006	17.784	0.019	0.019	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.030	0.005	10.978	0.030	0.030	0.000	0.000	0.000	0.000
106	A	110	TRP	0	0.045	0.012	13.132	0.070	0.070	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.885	-0.938	13.556	0.256	0.256	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.112	-0.074	11.119	0.032	0.032	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.011	0.000	8.309	0.082	0.082	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.880	0.960	10.005	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.041	-0.025	6.681	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.041	0.006	6.657	0.117	0.117	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.866	0.938	7.386	-0.705	-0.705	0.000	0.000	0.000	0.000
114	A	118	TRP	0	-0.026	-0.023	9.475	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.060	-0.002	12.382	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.708	-0.881	14.989	0.163	0.163	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.004	-0.012	15.047	0.038	0.038	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.080	0.028	16.961	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.018	0.003	19.238	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.061	-0.031	19.911	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.030	0.022	19.159	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.944	-0.967	22.881	0.082	0.082	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.935	0.966	25.263	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.009	-0.005	25.600	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.992	1.012	24.794	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.026	0.004	28.841	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.951	0.963	32.134	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.023	0.008	34.632	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.031	-0.009	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.021	-0.005	30.257	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.024	0.017	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.883	0.941	32.987	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.039	-0.014	30.383	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.045	0.008	34.901	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.026	-0.024	35.831	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.897	-0.933	36.587	0.049	0.049	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.076	-0.027	32.977	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.022	-0.011	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.052	-0.017	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.033	0.026	38.552	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.005	0.007	38.872	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.011	0.002	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.001	0.012	43.725	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.013	-0.035	41.583	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.014	0.029	44.826	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.001	0.000	41.649	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	THR	0	-0.002	-0.006	44.400	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.010	0.003	46.785	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	ASN	0	0.031	0.026	48.401	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.065	0.016	51.804	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.865	-0.928	53.779	0.019	0.019	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.013	-0.002	51.474	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.005	-0.012	50.804	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.889	0.947	52.201	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.949	-0.971	54.996	0.021	0.021	0.000	0.000	0.000	0.000
156	A	160	PHE	0	-0.005	0.004	47.936	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	PHE	0	-0.022	-0.028	50.874	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.069	-0.020	54.465	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	GLN	0	0.041	0.019	53.576	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.011	0.003	50.576	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.092	-0.041	53.195	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.022	0.003	55.388	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.888	0.949	49.253	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	168	MET	0	0.012	0.003	51.711	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.026	0.026	48.648	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.015	-0.005	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.907	0.942	45.215	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.050	-0.021	39.646	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.021	0.002	38.918	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.005	0.022	32.431	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.019	-0.001	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.028	0.005	31.884	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.035	-0.007	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.920	0.948	31.623	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.001	0.000	35.916	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.020	-0.004	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.902	-0.926	38.474	0.007	0.007	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.028	-0.025	33.036	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.023	0.013	31.786	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.834	-0.932	26.872	0.027	0.027	0.000	0.000	0.000	0.000
181	A	185	PHE	0	-0.057	-0.034	27.201	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.001	0.003	29.744	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.012	-0.002	28.130	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.015	-0.014	31.553	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.005	-0.036	34.437	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.063	-0.024	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.914	0.921	40.406	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.007	0.021	43.537	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.979	0.985	46.707	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.011	-0.012	49.814	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.974	-0.992	51.325	0.016	0.016	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.906	-0.938	54.630	0.019	0.019	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.063	-0.022	55.647	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.936	-0.976	55.493	0.018	0.018	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.925	-0.953	54.851	0.016	0.016	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.019	-0.009	50.674	0.001	0.001	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.877	-0.958	51.459	0.017	0.017	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.040	-0.032	48.787	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.140	-0.078	45.449	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.997	1.026	48.588	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	205	TYR	0	-0.004	-0.006	49.751	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	CYS	0	-0.036	-0.010	44.962	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	PRO	0	0.017	0.012	42.475	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.011	0.012	43.588	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.020	0.009	39.737	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	PHE	0	0.031	0.001	43.140	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	GLN	0	0.008	-0.006	40.439	0.001	0.001	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.021	0.011	45.451	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.880	-0.938	45.996	0.026	0.026	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.011	-0.010	45.056	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.053	-0.032	46.890	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.932	0.959	43.638	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	217	GLN	0	-0.007	0.002	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.029	0.016	40.980	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.941	-0.965	38.718	0.026	0.026	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.049	-0.032	35.609	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.884	0.943	29.837	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.022	-0.015	29.836	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.015	0.001	24.403	0.004	0.004	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.021	-0.012	23.967	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.006	-0.012	18.858	0.009	0.009	0.000	0.000	0.000	0.000
222	A	226	ASN	0	-0.033	-0.019	17.457	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.030	0.022	20.138	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.032	0.003	21.545	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.012	-0.014	24.535	0.005	0.005	0.000	0.000	0.000	0.000
226	A	230	PHE	0	0.002	-0.004	23.312	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.012	-0.005	28.724	0.003	0.003	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.026	0.027	32.204	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.024	-0.022	34.248	0.002	0.002	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.022	0.017	37.856	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.905	-0.951	40.314	0.017	0.017	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.045	-0.022	44.058	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.002	-0.018	45.572	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.020	0.012	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.003	-0.014	41.560	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.021	-0.003	38.916	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	TRP	0	-0.028	-0.014	34.643	0.001	0.001	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.008	0.000	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	HIS	0	0.049	0.007	33.432	0.002	0.002	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.048	0.036	36.023	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	THR	0	0.007	0.002	35.695	0.002	0.002	0.000	0.000	0.000	0.000
242	A	261	LEU	0	-0.007	0.008	32.977	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	PRO	0	0.025	0.012	36.733	0.000	0.000	0.000	0.000	0.000	0.000
244	A	263	ASP	-1	-0.813	-0.921	35.387	0.035	0.035	0.000	0.000	0.000	0.000
245	A	264	SER	0	-0.044	-0.030	35.437	0.002	0.002	0.000	0.000	0.000	0.000
246	A	265	LEU	0	0.007	0.016	35.192	0.002	0.002	0.000	0.000	0.000	0.000
247	A	266	LEU	0	0.008	0.007	31.072	0.004	0.004	0.000	0.000	0.000	0.000
248	A	267	GLN	0	0.008	-0.012	31.396	0.007	0.007	0.000	0.000	0.000	0.000
249	A	268	GLN	0	0.019	0.013	32.157	0.003	0.003	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.014	0.011	29.851	0.003	0.003	0.000	0.000	0.000	0.000
251	A	270	GLN	0	-0.008	0.002	26.424	0.010	0.010	0.000	0.000	0.000	0.000
252	A	271	ILE	0	-0.002	0.007	27.732	0.006	0.006	0.000	0.000	0.000	0.000
253	A	272	PHE	0	-0.021	-0.007	29.712	0.004	0.004	0.000	0.000	0.000	0.000
254	A	273	MET	0	0.025	0.002	23.191	0.001	0.001	0.000	0.000	0.000	0.000
255	A	274	ALA	0	-0.008	0.000	24.601	0.010	0.010	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.073	-0.040	25.687	0.005	0.005	0.000	0.000	0.000	0.000
257	A	276	LEU	0	-0.060	-0.021	25.857	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	277	GLY	0	-0.057	-0.023	22.568	0.007	0.007	0.000	0.000	0.000	0.000
259	A	278	LEU	0	-0.048	-0.020	20.703	0.017	0.017	0.000	0.000	0.000	0.000
260	A	279	ASN	0	0.004	-0.007	17.171	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	280	PHE	0	-0.023	-0.015	19.382	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.005	0.007	21.074	0.002	0.002	0.000	0.000	0.000	0.000
263	A	282	ALA	0	0.004	0.017	24.653	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	283	PHE	0	-0.018	-0.014	27.128	0.001	0.001	0.000	0.000	0.000	0.000
265	A	284	ASP	-1	-0.750	-0.856	30.822	0.042	0.042	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.015	-0.009	33.143	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	ILE	0	-0.018	0.000	37.254	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.029	0.031	40.768	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	THR	0	0.020	0.006	43.013	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	289	PRO	0	0.005	-0.009	46.552	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	GLY	0	-0.021	-0.017	49.656	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	GLY	0	-0.005	0.011	46.456	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	GLU	-1	-0.941	-0.974	44.759	0.027	0.027	0.000	0.000	0.000	0.000
274	A	293	TYR	0	-0.041	-0.049	39.198	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	VAL	0	-0.032	-0.021	40.987	0.001	0.001	0.000	0.000	0.000	0.000
276	A	295	PHE	0	-0.004	0.000	32.503	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	LEU	0	-0.041	-0.034	36.623	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.834	-0.906	33.557	0.045	0.045	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.011	-0.004	27.247	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.039	-0.032	29.033	0.002	0.002	0.000	0.000	0.000	0.000
281	A	300	PRO	0	-0.012	-0.002	28.412	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	GLY	0	-0.019	-0.015	27.224	0.005	0.005	0.000	0.000	0.000	0.000
283	A	302	GLY	0	-0.030	-0.001	24.623	0.003	0.003	0.000	0.000	0.000	0.000
284	A	303	GLU	-1	-0.799	-0.919	24.911	0.052	0.052	0.000	0.000	0.000	0.000
285	A	304	TRP	0	0.041	0.002	20.779	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	305	GLY	0	0.006	0.001	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	306	MET	0	-0.008	-0.014	27.341	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.062	0.034	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.786	-0.826	24.076	0.024	0.024	0.000	0.000	0.000	0.000
290	A	309	ARG	1	0.880	0.940	28.099	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.918	-0.965	30.376	0.015	0.015	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.057	-0.028	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	ASP	-1	-0.924	-0.943	29.544	0.007	0.007	0.000	0.000	0.000	0.000
294	A	313	LEU	0	-0.057	-0.021	27.864	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	PRO	0	-0.008	-0.003	23.500	0.001	0.001	0.000	0.000	0.000	0.000
296	A	315	ILE	0	0.020	0.003	22.240	0.005	0.005	0.000	0.000	0.000	0.000
297	A	316	SER	0	-0.029	-0.071	19.828	0.009	0.009	0.000	0.000	0.000	0.000
298	A	317	GLN	0	-0.024	-0.016	18.185	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	318	ALA	0	0.063	0.043	17.631	0.004	0.004	0.000	0.000	0.000	0.000
300	A	319	ILE	0	-0.017	-0.002	15.685	0.018	0.018	0.000	0.000	0.000	0.000
301	A	320	ALA	0	0.008	-0.001	13.771	0.027	0.027	0.000	0.000	0.000	0.000
302	A	321	ASP	-1	-0.866	-0.938	12.811	0.042	0.042	0.000	0.000	0.000	0.000
303	A	322	PHE	0	0.001	0.006	13.082	0.022	0.022	0.000	0.000	0.000	0.000
304	A	323	LEU	0	-0.016	-0.013	10.206	0.048	0.048	0.000	0.000	0.000	0.000
305	A	324	VAL	0	-0.020	-0.011	8.330	0.095	0.095	0.000	0.000	0.000	0.000
306	A	325	PHE	0	-0.052	-0.028	8.587	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	326	GLY	0	-0.064	-0.018	10.971	-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:5:PRO)