FMO DATABASE

FMODB ID: 1484Z

Calculation Name: 1IAW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IAW

Chain ID: A

ChEMBL ID:

UniProt ID: P50187

Base Structure: X-ray

Registration Date: 2023-06-19

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4062262.154588
FMO2-HF: Nuclear repulsion	3944048.476559
FMO2-HF: Total energy	-118213.678029
FMO2-MP2: Total energy	-118561.720502

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
42.308	40.883	21.33	-10.094	-9.811	-0.055

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.999

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	12	ASP	-1	-0.858	-0.932	3.696	36.581	38.713	0.008	-0.758	-1.382	0.002
4	A	13	ASP	-1	-0.793	-0.893	1.998	42.787	43.391	3.700	-1.548	-2.756	-0.001
5	A	14	ASP	-1	-0.748	-0.871	1.771	24.125	18.689	17.604	-7.324	-4.843	-0.058
6	A	15	LEU	0	-0.028	-0.006	3.794	-4.655	-4.348	0.004	-0.078	-0.233	0.000
7	A	16	GLU	-1	-0.816	-0.892	6.732	25.062	25.062	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.769	0.888	3.505	-41.699	-41.263	0.001	-0.157	-0.280	0.000
9	A	18	VAL	0	0.012	0.011	7.789	-2.552	-2.552	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.789	0.863	9.869	-24.818	-24.818	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.038	-0.021	11.644	-1.662	-1.662	0.000	0.000	0.000	0.000
12	A	21	THR	0	0.012	0.005	11.787	-1.436	-1.436	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.006	-0.003	13.909	-1.199	-1.199	0.000	0.000	0.000	0.000
14	A	23	TYR	0	-0.040	-0.038	15.893	-0.830	-0.830	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.007	0.008	17.201	-0.649	-0.649	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.046	-0.010	17.817	-0.756	-0.756	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.734	-0.851	20.205	11.224	11.224	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.013	0.019	21.491	0.274	0.274	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.905	-0.951	22.499	11.390	11.390	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.031	-0.008	23.123	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.917	-0.961	24.036	9.946	9.946	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.760	0.851	23.525	-11.702	-11.702	0.000	0.000	0.000	0.000
23	A	32	THR	0	0.011	-0.028	21.573	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.049	-0.028	24.147	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	34	GLY	0	-0.014	-0.013	27.042	-0.326	-0.326	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.061	0.035	25.308	-0.325	-0.325	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.057	-0.009	24.355	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.691	0.800	28.168	-8.749	-8.749	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.883	-0.944	31.039	8.572	8.572	0.000	0.000	0.000	0.000
30	A	39	THR	0	-0.021	-0.026	28.064	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.042	-0.010	30.828	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.827	-0.890	32.800	7.927	7.927	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.028	-0.009	31.405	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.046	-0.029	31.689	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.096	-0.077	34.749	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.778	-0.881	37.820	7.014	7.014	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.019	0.015	39.566	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.044	-0.025	42.342	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.869	0.914	41.316	-7.163	-7.163	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.018	-0.016	41.803	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.006	0.022	44.660	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.762	0.864	39.048	-7.496	-7.496	0.000	0.000	0.000	0.000
43	A	52	TRP	0	-0.009	-0.018	40.550	0.015	0.015	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.035	0.016	38.743	0.307	0.307	0.000	0.000	0.000	0.000
45	A	54	PHE	0	0.075	0.031	30.923	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.937	-0.989	36.400	7.597	7.597	0.000	0.000	0.000	0.000
47	A	56	GLN	0	0.035	0.027	38.709	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.029	0.000	34.898	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.057	0.025	38.493	0.098	0.098	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.956	0.959	33.587	-8.456	-8.456	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.021	-0.006	33.322	0.182	0.182	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.753	-0.838	33.146	7.802	7.802	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.841	0.923	32.130	-8.064	-8.064	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.051	-0.033	28.474	0.161	0.161	0.000	0.000	0.000	0.000
55	A	64	HIS	0	0.054	0.028	28.296	0.454	0.454	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.006	0.025	27.843	0.016	0.016	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.021	-0.004	24.883	0.225	0.225	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.038	0.013	24.456	0.337	0.337	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.033	-0.009	25.457	0.075	0.075	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.013	0.008	22.375	0.048	0.048	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.888	-0.951	20.084	12.312	12.312	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.064	0.041	22.114	0.066	0.066	0.000	0.000	0.000	0.000
63	A	72	ASN	0	-0.105	-0.083	24.691	-0.190	-0.190	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.014	-0.007	20.136	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.009	0.017	19.214	0.224	0.224	0.000	0.000	0.000	0.000
66	A	75	ARG	1	0.919	0.946	21.869	-9.324	-9.324	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.883	-0.910	24.042	10.415	10.415	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.083	-0.056	19.764	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	78	GLN	0	-0.074	-0.024	20.785	0.143	0.143	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.006	0.005	16.835	0.353	0.353	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.020	0.022	17.189	-0.539	-0.539	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.894	-0.971	17.012	12.769	12.769	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.004	0.020	14.691	0.538	0.538	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.116	-0.056	13.665	-0.765	-0.765	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.936	-0.970	13.726	17.096	17.096	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.045	-0.017	11.644	0.005	0.005	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.845	-0.921	14.767	13.924	13.924	0.000	0.000	0.000	0.000
78	A	87	TYR	0	-0.053	-0.058	14.402	-0.392	-0.392	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.862	-0.934	11.115	19.558	19.558	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.064	-0.034	11.069	-0.965	-0.965	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.006	-0.005	10.059	1.381	1.381	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.001	0.000	9.211	1.426	1.426	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.035	-0.006	5.583	1.137	1.137	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.031	0.021	7.681	-2.489	-2.489	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.040	-0.024	9.194	1.295	1.295	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.746	-0.851	11.479	15.061	15.061	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.086	-0.024	14.523	0.349	0.349	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.810	0.889	16.953	-15.293	-15.293	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.068	0.021	19.424	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.063	-0.039	22.678	-0.361	-0.361	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.055	0.031	25.391	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.049	-0.011	27.536	-0.292	-0.292	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.042	0.004	23.109	0.787	0.787	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.020	0.005	21.480	-0.133	-0.133	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.084	-0.036	22.053	0.289	0.289	0.000	0.000	0.000	0.000
96	A	105	TRP	0	0.044	0.017	18.947	-0.203	-0.203	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.074	-0.034	20.895	0.076	0.076	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.057	0.030	15.248	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.020	-0.003	17.758	-0.399	-0.399	0.000	0.000	0.000	0.000
100	A	109	PRO	0	0.009	0.006	17.077	0.813	0.813	0.000	0.000	0.000	0.000
101	A	110	GLU	-1	-0.813	-0.916	15.912	14.694	14.694	0.000	0.000	0.000	0.000
102	A	111	SER	0	0.024	0.004	13.630	0.692	0.692	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.050	-0.036	11.637	1.418	1.418	0.000	0.000	0.000	0.000
104	A	113	GLY	0	-0.045	-0.018	7.852	0.105	0.105	0.000	0.000	0.000	0.000
105	A	114	HIS	0	0.000	-0.009	6.962	5.410	5.410	0.000	0.000	0.000	0.000
106	A	115	ILE	0	-0.027	-0.012	4.851	0.171	0.171	0.000	0.000	0.000	0.000
107	A	116	CYS	0	-0.046	-0.015	9.022	-1.897	-1.897	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.059	0.039	12.689	0.489	0.489	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.060	-0.036	15.000	-0.852	-0.852	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.059	0.021	17.703	-0.173	-0.173	0.000	0.000	0.000	0.000
111	A	120	TRP	0	-0.061	-0.029	21.014	-0.224	-0.224	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.046	0.014	24.513	0.025	0.025	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.024	0.000	27.875	-0.263	-0.263	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.668	-0.802	31.483	8.382	8.382	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.003	0.004	34.278	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.005	-0.013	32.261	0.054	0.054	0.000	0.000	0.000	0.000
117	A	126	CYS	0	-0.055	-0.006	34.114	0.005	0.005	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.021	0.008	29.857	0.118	0.118	0.000	0.000	0.000	0.000
119	A	128	TRP	0	0.020	0.007	22.189	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.011	0.005	22.488	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.035	0.013	19.034	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.031	0.022	16.585	0.010	0.010	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.020	0.025	10.747	-0.436	-0.436	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.002	-0.011	11.282	0.159	0.159	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.973	1.014	3.331	-44.613	-44.081	0.013	-0.229	-0.317	0.002
126	A	135	VAL	0	-0.023	0.000	8.769	-0.576	-0.576	0.000	0.000	0.000	0.000
127	A	136	ILE	0	0.063	0.025	7.577	1.082	1.082	0.000	0.000	0.000	0.000
128	A	137	PRO	0	0.000	-0.011	11.339	-1.246	-1.246	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.004	0.007	13.301	-1.061	-1.061	0.000	0.000	0.000	0.000
130	A	139	PHE	0	0.033	0.023	11.083	-1.133	-1.133	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.011	0.001	15.147	-0.728	-0.728	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.010	0.005	18.018	-0.346	-0.346	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.035	-0.036	21.625	0.352	0.352	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.033	0.002	23.278	0.074	0.074	0.000	0.000	0.000	0.000
135	A	144	ASN	0	0.005	0.007	24.323	-0.762	-0.762	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.961	0.966	26.599	-8.966	-8.966	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.886	-0.937	26.149	10.679	10.679	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.004	0.007	23.176	0.330	0.330	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.896	0.945	21.353	-11.304	-11.304	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.942	0.965	18.739	-14.390	-14.390	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.919	0.959	20.148	-11.256	-11.256	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.054	0.034	15.158	0.063	0.063	0.000	0.000	0.000	0.000
143	A	152	THR	0	-0.003	-0.001	18.802	-0.754	-0.754	0.000	0.000	0.000	0.000
144	A	153	PRO	0	-0.020	-0.044	19.915	0.337	0.337	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.897	-0.940	16.671	16.984	16.984	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.071	0.018	15.700	0.861	0.861	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.848	0.931	15.861	-12.670	-12.670	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.033	-0.008	17.073	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.004	0.004	11.676	1.375	1.375	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.078	-0.018	12.321	1.106	1.106	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.029	0.017	10.786	-0.746	-0.746	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.883	0.927	14.087	-15.659	-15.659	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.008	0.016	14.411	0.580	0.580	0.000	0.000	0.000	0.000
154	A	163	TRP	0	-0.024	-0.023	18.389	-0.487	-0.487	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.031	-0.034	20.401	-0.389	-0.389	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.948	-0.966	23.062	11.154	11.154	0.000	0.000	0.000	0.000
157	A	166	HIS	1	0.892	0.977	23.737	-11.858	-11.858	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.022	0.004	27.186	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.903	0.959	29.389	-8.181	-8.181	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.006	0.002	29.523	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.005	-0.001	31.684	-0.207	-0.207	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.842	-0.911	34.449	7.318	7.318	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.007	0.005	37.392	-0.267	-0.267	0.000	0.000	0.000	0.000
164	A	173	LEU	0	0.015	-0.013	39.024	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.022	0.010	42.768	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.027	-0.007	37.909	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.032	-0.009	37.784	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	177	ILE	0	-0.042	0.008	43.206	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.029	0.001	46.948	0.061	0.061	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.018	0.008	48.694	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.783	-0.903	49.464	5.776	5.776	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.013	0.002	51.348	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.886	0.936	44.268	-6.799	-6.799	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.873	-0.937	50.435	6.033	6.033	0.000	0.000	0.000	0.000
175	A	184	GLN	0	-0.027	-0.003	52.643	-0.166	-0.166	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.024	-0.002	50.927	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	186	PHE	0	-0.002	-0.018	46.822	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.103	-0.060	52.552	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.028	0.020	55.807	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.884	0.945	56.239	-5.375	-5.375	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.027	-0.028	60.008	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.027	-0.011	62.299	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	192	ARG	0	0.036	0.033	65.736	0.010	0.010	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.013	-0.017	63.573	0.054	0.054	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.021	-0.011	59.257	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	195	GLN	0	0.012	0.013	57.447	0.059	0.059	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.084	0.036	56.334	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	197	GLY	0	0.058	0.047	53.988	0.044	0.044	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.010	-0.035	54.926	0.049	0.049	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.003	0.009	57.187	0.005	0.005	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.904	0.951	51.119	-5.901	-5.901	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.023	-0.006	52.114	0.065	0.065	0.000	0.000	0.000	0.000
193	A	202	ASN	0	0.012	0.003	54.229	0.068	0.068	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.762	-0.862	55.686	5.240	5.240	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.009	0.001	49.237	0.038	0.038	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.026	-0.037	51.510	0.060	0.060	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.747	0.824	54.945	-5.129	-5.129	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.798	0.883	53.969	-5.410	-5.410	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.028	0.004	48.939	0.082	0.082	0.000	0.000	0.000	0.000
200	A	209	HIS	0	0.010	0.013	52.309	0.020	0.020	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.006	0.001	51.962	0.078	0.078	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.842	0.899	43.111	-6.767	-6.767	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.027	0.004	43.595	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.023	0.021	45.418	0.125	0.125	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.033	0.006	42.849	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	215	ARG	1	0.974	0.964	42.053	-6.881	-6.881	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.070	0.047	39.840	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.035	0.024	41.944	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	218	ILE	0	0.023	0.011	44.407	-0.128	-0.128	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.023	-0.021	44.030	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.014	-0.019	43.198	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.007	0.028	45.408	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.055	-0.034	48.973	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.056	-0.017	47.529	-0.219	-0.219	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.005	-0.018	48.998	-0.174	-0.174	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.865	-0.923	49.217	6.105	6.105	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.895	-0.972	49.639	5.700	5.700	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.039	0.020	44.420	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	228	MET	0	0.005	0.006	47.592	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.877	0.940	50.535	-5.278	-5.278	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.835	0.929	53.434	-5.525	-5.525	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.069	0.041	51.198	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.853	0.932	52.131	-5.736	-5.736	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.040	0.016	57.072	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	234	SER	0	0.065	0.047	60.707	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.061	0.042	61.702	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.028	-0.035	58.423	0.086	0.086	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.036	0.011	56.449	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	238	ARG	1	0.797	0.904	55.356	-5.476	-5.476	0.000	0.000	0.000	0.000
230	A	239	SER	0	-0.030	-0.009	59.583	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.011	-0.011	60.750	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.007	0.008	58.139	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.829	0.925	62.363	-4.586	-4.586	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.001	-0.008	64.647	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.784	-0.852	62.986	4.919	4.919	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.042	0.011	64.499	0.034	0.034	0.000	0.000	0.000	0.000
237	A	246	ILE	0	-0.112	-0.032	58.310	0.069	0.069	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.002	0.017	58.318	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	248	ILE	0	-0.024	-0.030	53.766	0.087	0.087	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.016	0.004	53.943	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	250	GLY	0	-0.004	-0.016	51.228	0.121	0.121	0.000	0.000	0.000	0.000
242	A	251	HIS	0	0.025	0.002	48.339	0.088	0.088	0.000	0.000	0.000	0.000
243	A	252	GLN	0	-0.091	-0.055	50.235	0.151	0.151	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.849	-0.924	52.910	5.381	5.381	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.001	-0.019	56.267	0.032	0.032	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.789	-0.881	54.399	5.512	5.512	0.000	0.000	0.000	0.000
247	A	256	PRO	0	0.007	0.010	51.317	0.018	0.018	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.878	0.921	53.118	-5.285	-5.285	0.000	0.000	0.000	0.000
249	A	258	VAL	0	0.025	0.011	55.746	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	ALA	0	0.027	0.001	53.157	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.010	-0.006	52.828	0.133	0.133	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.835	-0.899	54.236	5.367	5.367	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.061	-0.017	56.929	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.006	-0.009	54.510	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.082	-0.030	52.438	0.083	0.083	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.018	-0.015	47.120	0.052	0.052	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.051	0.021	48.228	-0.081	-0.081	0.000	0.000	0.000	0.000
258	A	267	PRO	0	-0.075	-0.020	46.188	0.176	0.176	0.000	0.000	0.000	0.000
259	A	268	ARG	1	1.014	1.011	37.870	-7.707	-7.707	0.000	0.000	0.000	0.000
260	A	269	LYS	1	1.001	0.982	44.789	-6.393	-6.393	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.064	-0.032	43.822	0.156	0.156	0.000	0.000	0.000	0.000
262	A	271	GLN	0	-0.012	-0.013	41.962	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.029	-0.010	46.206	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	273	VAL	0	0.029	0.018	49.105	0.101	0.101	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.016	0.001	51.436	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.089	0.030	54.438	0.077	0.077	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.886	0.950	57.219	-4.920	-4.920	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.033	-0.018	60.716	0.025	0.025	0.000	0.000	0.000	0.000
269	A	278	VAL	0	-0.001	-0.002	63.136	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	279	PRO	0	-0.093	-0.056	66.391	0.039	0.039	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.016	0.016	66.399	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.920	-0.950	68.283	4.395	4.395	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.974	-0.996	70.657	4.193	4.193	0.000	0.000	0.000	0.000
274	A	283	GLY	0	-0.028	-0.010	70.752	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.825	-0.903	66.614	4.863	4.863	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.018	0.014	65.352	0.075	0.075	0.000	0.000	0.000	0.000
277	A	286	ARG	1	0.820	0.881	62.230	-4.765	-4.765	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.041	-0.010	55.441	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	288	THR	0	0.024	0.005	60.745	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	289	ALA	0	0.003	0.001	60.273	0.048	0.048	0.000	0.000	0.000	0.000
281	A	290	GLU	-1	-0.867	-0.918	62.311	4.609	4.609	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.013	-0.020	62.074	0.071	0.071	0.000	0.000	0.000	0.000
283	A	292	GLN	0	-0.040	-0.010	65.258	0.023	0.023	0.000	0.000	0.000	0.000
284	A	293	GLY	0	0.043	0.026	68.573	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	294	ARG	1	0.910	0.972	69.744	-4.415	-4.415	0.000	0.000	0.000	0.000
286	A	295	ARG	1	0.891	0.930	66.211	-4.660	-4.660	0.000	0.000	0.000	0.000
287	A	296	TRP	0	0.027	0.000	64.049	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.120	0.053	62.269	0.056	0.056	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.006	-0.011	57.505	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.058	-0.027	60.838	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.020	0.016	61.377	0.116	0.116	0.000	0.000	0.000	0.000
292	A	301	PRO	0	-0.027	-0.019	61.331	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.024	0.004	64.124	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	303	ASP	-1	-0.816	-0.898	66.114	4.686	4.686	0.000	0.000	0.000	0.000
295	A	304	PRO	0	-0.004	-0.008	68.252	0.028	0.028	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.009	-0.015	66.498	0.045	0.045	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.025	0.004	68.254	-0.071	-0.071	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.881	-0.935	67.596	4.514	4.514	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.020	0.020	63.762	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	309	PRO	0	0.007	-0.004	63.986	-0.059	-0.059	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.045	-0.025	63.770	0.062	0.062	0.000	0.000	0.000	0.000
302	A	311	VAL	0	0.006	0.009	58.815	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.034	0.017	61.979	0.013	0.013	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.986	1.008	59.969	-4.842	-4.842	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)