FMO DATABASE

FMODB ID: VRJR1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4062467.050669
FMO2-HF: Nuclear repulsion	3944255.570703
FMO2-HF: Total energy	-118211.479966
FMO2-MP2: Total energy	-118559.749954

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.
72.617	71.73	25.669	-10.547	-14.236	-0.061

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 : -0.891 / q_NPA : -0.950

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	-0.871	-0.931	3.216	32.507	35.326	0.090	-1.138	-1.771	0.004
4	A	13	ASP	-1	-0.810	-0.910	1.881	70.807	67.125	13.937	-3.689	-6.566	-0.022
5	A	14	ASP	-1	-0.823	-0.917	1.959	24.373	23.233	11.635	-5.280	-5.215	-0.046
6	A	15	LEU	0	-0.033	-0.029	4.003	-4.813	-4.548	0.001	-0.065	-0.201	0.000
7	A	16	GLU	-1	-0.836	-0.909	6.636	26.636	26.636	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.864	0.946	4.371	-36.674	-36.551	-0.001	-0.004	-0.119	0.000
9	A	18	VAL	0	0.004	0.002	7.646	-2.479	-2.479	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.836	0.896	9.920	-25.232	-25.232	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.034	-0.021	11.661	-1.648	-1.648	0.000	0.000	0.000	0.000
12	A	21	THR	0	0.010	0.011	12.286	-1.435	-1.435	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.026	0.000	13.864	-1.156	-1.156	0.000	0.000	0.000	0.000
14	A	23	TYR	0	-0.042	-0.035	16.040	-0.825	-0.825	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.044	-0.006	17.418	-0.929	-0.929	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.014	0.003	18.183	-0.746	-0.746	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.744	-0.868	20.279	11.118	11.118	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.014	0.024	21.659	0.286	0.286	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.900	-0.947	22.645	11.375	11.375	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.048	-0.017	23.044	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.904	-0.960	23.972	10.069	10.069	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.789	0.866	23.876	-11.604	-11.604	0.000	0.000	0.000	0.000
23	A	32	THR	0	0.008	-0.016	21.513	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.061	-0.040	23.936	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	34	GLY	0	-0.006	-0.006	26.807	-0.315	-0.315	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.056	0.038	24.896	-0.306	-0.306	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.062	-0.027	24.069	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.713	0.827	27.789	-8.738	-8.738	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.870	-0.939	30.702	8.625	8.625	0.000	0.000	0.000	0.000
30	A	39	THR	0	-0.009	-0.003	27.599	-0.176	-0.176	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.042	-0.015	30.263	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.848	-0.893	32.318	7.950	7.950	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.041	-0.017	31.104	-0.117	-0.117	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.050	-0.031	31.096	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.109	-0.097	34.194	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.784	-0.880	37.298	7.045	7.045	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.011	0.013	39.035	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.027	-0.019	41.839	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.868	0.908	40.924	-7.142	-7.142	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.025	-0.023	41.303	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.006	0.032	44.081	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.741	0.855	38.618	-7.445	-7.445	0.000	0.000	0.000	0.000
43	A	52	TRP	0	-0.016	-0.021	40.064	0.017	0.017	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.053	0.022	38.378	0.293	0.293	0.000	0.000	0.000	0.000
45	A	54	PHE	0	0.070	0.027	30.306	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.979	-1.000	35.816	7.591	7.591	0.000	0.000	0.000	0.000
47	A	56	GLN	0	0.040	0.033	38.083	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.017	-0.001	34.225	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.056	0.029	37.805	0.090	0.090	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.970	0.964	32.671	-8.489	-8.489	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.013	-0.031	32.566	0.185	0.185	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.760	-0.861	32.413	7.806	7.806	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.901	0.961	31.509	-8.115	-8.115	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.064	-0.031	28.000	0.281	0.281	0.000	0.000	0.000	0.000
55	A	64	HIS	0	0.051	0.022	27.588	0.427	0.427	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.006	0.027	27.172	0.013	0.013	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.023	-0.006	24.248	0.218	0.218	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.045	0.021	23.838	0.331	0.331	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.047	-0.015	24.871	0.069	0.069	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.009	0.008	21.898	0.035	0.035	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.869	-0.939	19.446	12.249	12.249	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.065	0.025	21.636	0.042	0.042	0.000	0.000	0.000	0.000
63	A	72	ASN	0	-0.098	-0.083	24.196	-0.175	-0.175	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.025	-0.013	19.512	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	74	HIS	0	0.035	0.034	19.360	0.214	0.214	0.000	0.000	0.000	0.000
66	A	75	ARG	1	0.916	0.948	21.518	-9.277	-9.277	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.881	-0.908	23.741	10.316	10.316	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.095	-0.062	19.676	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	78	GLN	0	-0.065	-0.018	20.696	0.269	0.269	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.012	0.004	16.672	0.364	0.364	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.005	0.008	16.985	-0.542	-0.542	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.916	-0.976	16.687	12.637	12.637	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.003	0.016	14.258	0.540	0.540	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.128	-0.061	13.114	-0.640	-0.640	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.961	-0.987	13.137	16.252	16.252	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.057	-0.026	10.899	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.847	-0.932	14.083	13.503	13.503	0.000	0.000	0.000	0.000
78	A	87	TYR	0	-0.054	-0.045	13.961	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.916	-0.961	11.009	18.943	18.943	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.056	-0.028	10.852	-0.875	-0.875	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.020	-0.012	10.040	1.253	1.253	0.000	0.000	0.000	0.000
82	A	91	GLY	0	-0.008	-0.004	9.447	1.490	1.490	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.034	-0.012	5.311	1.117	1.117	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.054	0.030	7.216	-2.009	-2.009	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.038	-0.021	8.569	1.146	1.146	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.786	-0.874	10.920	15.251	15.251	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.075	-0.010	13.853	0.237	0.237	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.916	0.952	16.268	-14.849	-14.849	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.071	0.015	18.752	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.050	-0.033	22.047	-0.363	-0.363	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.058	0.041	24.743	0.009	0.009	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.064	-0.028	26.958	-0.305	-0.305	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.062	0.018	22.703	0.790	0.790	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.015	0.001	21.318	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.105	-0.042	21.966	0.270	0.270	0.000	0.000	0.000	0.000
96	A	105	TRP	0	0.053	0.021	18.926	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.066	-0.030	20.595	0.131	0.131	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.047	0.019	15.297	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.051	-0.016	17.103	-0.355	-0.355	0.000	0.000	0.000	0.000
100	A	109	PRO	0	0.025	-0.006	16.737	0.757	0.757	0.000	0.000	0.000	0.000
101	A	110	GLU	-1	-0.812	-0.904	15.665	14.550	14.550	0.000	0.000	0.000	0.000
102	A	111	SER	0	0.027	0.014	12.951	0.631	0.631	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.046	-0.037	11.391	1.305	1.305	0.000	0.000	0.000	0.000
104	A	113	GLY	0	-0.056	-0.023	7.922	0.145	0.145	0.000	0.000	0.000	0.000
105	A	114	HIS	0	0.037	0.022	6.549	4.460	4.460	0.000	0.000	0.000	0.000
106	A	115	ILE	0	-0.024	0.005	4.984	0.336	0.336	0.000	0.000	0.000	0.000
107	A	116	CYS	0	-0.053	-0.019	8.320	-1.766	-1.766	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.059	0.039	12.039	0.546	0.546	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.071	-0.040	14.497	-0.852	-0.852	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.068	0.022	17.152	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	120	TRP	0	-0.067	-0.036	20.520	-0.214	-0.214	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.045	0.016	24.011	0.030	0.030	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.032	-0.006	27.413	-0.256	-0.256	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.658	-0.807	31.015	8.427	8.427	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.010	-0.001	33.838	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	125	GLN	0	-0.005	-0.018	32.091	0.011	0.011	0.000	0.000	0.000	0.000
117	A	126	CYS	0	-0.037	-0.001	33.779	0.031	0.031	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.031	0.016	29.415	0.124	0.124	0.000	0.000	0.000	0.000
119	A	128	TRP	0	0.038	0.017	21.882	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.007	0.006	22.124	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.038	0.015	18.688	-0.232	-0.232	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.029	0.020	16.298	0.036	0.036	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.023	0.026	10.364	-0.462	-0.462	0.000	0.000	0.000	0.000
124	A	133	VAL	0	0.002	-0.004	11.195	0.263	0.263	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.983	1.011	3.488	-43.832	-43.104	0.007	-0.371	-0.364	0.003
126	A	135	VAL	0	0.000	0.009	8.773	-0.373	-0.373	0.000	0.000	0.000	0.000
127	A	136	ILE	0	0.049	0.018	7.682	1.173	1.173	0.000	0.000	0.000	0.000
128	A	137	PRO	0	-0.014	-0.014	11.386	-1.254	-1.254	0.000	0.000	0.000	0.000
129	A	138	GLN	0	0.008	0.003	12.882	-1.757	-1.757	0.000	0.000	0.000	0.000
130	A	139	PHE	0	0.026	0.029	11.224	-0.992	-0.992	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.013	-0.002	15.204	-0.737	-0.737	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.007	0.002	18.063	-0.332	-0.332	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.014	-0.033	21.676	0.314	0.314	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.059	-0.012	23.446	0.081	0.081	0.000	0.000	0.000	0.000
135	A	144	ASN	0	0.003	0.002	24.385	-0.704	-0.704	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.939	0.969	26.667	-8.836	-8.836	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.888	-0.947	25.192	10.828	10.828	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.033	0.016	23.158	0.319	0.319	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.876	0.940	21.243	-11.188	-11.188	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.959	0.985	18.859	-14.322	-14.322	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.920	0.963	20.159	-11.262	-11.262	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.054	0.034	15.349	0.075	0.075	0.000	0.000	0.000	0.000
143	A	152	THR	0	-0.004	0.003	18.836	-0.738	-0.738	0.000	0.000	0.000	0.000
144	A	153	PRO	0	-0.016	-0.047	19.799	0.332	0.332	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.888	-0.941	16.950	16.911	16.911	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.067	0.010	15.563	0.852	0.852	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.853	0.940	15.626	-12.651	-12.651	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.042	-0.011	16.689	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	158	GLN	0	0.001	0.009	11.407	1.616	1.616	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.073	-0.012	11.929	1.107	1.107	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.031	0.018	10.215	-0.757	-0.757	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.871	0.921	13.542	-15.908	-15.908	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.012	0.014	14.339	0.598	0.598	0.000	0.000	0.000	0.000
154	A	163	TRP	0	-0.029	-0.023	17.947	-0.421	-0.421	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.060	-0.050	19.672	-0.434	-0.434	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.940	-0.961	22.427	10.975	10.975	0.000	0.000	0.000	0.000
157	A	166	HIS	1	0.860	0.944	23.826	-11.699	-11.699	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.025	0.008	26.686	-0.275	-0.275	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.907	0.965	29.224	-8.221	-8.221	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.003	-0.001	29.044	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.022	0.004	31.415	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.900	-0.960	34.204	7.406	7.406	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.003	0.025	37.074	-0.261	-0.261	0.000	0.000	0.000	0.000
164	A	173	LEU	0	0.020	-0.019	38.662	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.015	0.001	42.420	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.045	-0.016	37.472	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.036	-0.008	37.350	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	177	ILE	0	-0.058	-0.002	42.827	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.022	-0.005	46.558	0.058	0.058	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.021	0.008	48.228	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.826	-0.913	49.001	5.788	5.788	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.007	0.003	50.990	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.920	0.955	44.526	-6.733	-6.733	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.878	-0.941	49.979	6.012	6.012	0.000	0.000	0.000	0.000
175	A	184	GLN	0	-0.034	-0.017	52.142	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.015	-0.001	50.149	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	186	PHE	0	-0.035	-0.038	46.551	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.088	-0.028	52.045	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.038	0.025	55.275	-0.116	-0.116	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.897	0.947	56.427	-5.292	-5.292	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.035	-0.026	59.490	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.009	-0.005	61.796	0.004	0.004	0.000	0.000	0.000	0.000
183	A	192	ARG	0	0.040	0.065	64.872	0.007	0.007	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.009	-0.038	63.040	0.054	0.054	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.017	-0.023	58.816	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	195	GLN	0	-0.008	0.005	56.962	0.080	0.080	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.068	0.022	55.752	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	197	GLY	0	0.054	0.051	53.502	0.040	0.040	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.011	-0.034	54.447	0.036	0.036	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.016	0.001	56.747	0.003	0.003	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.958	0.983	51.016	-5.828	-5.828	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.026	-0.005	52.021	0.063	0.063	0.000	0.000	0.000	0.000
193	A	202	ASN	0	0.012	-0.006	53.821	0.061	0.061	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.835	-0.905	55.179	5.307	5.307	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.016	0.000	49.045	0.039	0.039	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.029	-0.040	51.226	0.059	0.059	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.780	0.872	54.610	-5.144	-5.144	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.884	0.930	53.539	-5.362	-5.362	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.025	0.010	48.706	0.082	0.082	0.000	0.000	0.000	0.000
200	A	209	HIS	0	0.024	0.014	51.996	0.024	0.024	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.008	-0.004	51.723	0.079	0.079	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.880	0.938	43.537	-6.645	-6.645	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.020	0.007	43.732	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.018	0.020	45.165	0.120	0.120	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.030	0.003	42.572	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	215	ARG	1	0.983	0.969	41.530	-6.891	-6.891	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.061	0.043	39.489	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.038	0.018	41.572	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	218	ILE	0	0.029	0.010	44.027	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.028	-0.021	43.629	-0.132	-0.132	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.009	-0.004	42.662	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.003	0.025	44.945	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.043	-0.032	48.516	-0.116	-0.116	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.061	-0.020	46.882	-0.142	-0.142	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.007	-0.021	48.535	-0.123	-0.123	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.864	-0.927	48.762	6.022	6.022	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.961	-0.997	49.227	5.668	5.668	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.031	0.016	44.173	-0.088	-0.088	0.000	0.000	0.000	0.000
219	A	228	MET	0	-0.015	-0.009	46.408	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.901	0.968	50.197	-5.294	-5.294	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.901	0.962	53.048	-5.481	-5.481	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.088	0.052	50.995	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.891	0.937	51.942	-5.710	-5.710	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.028	0.005	56.781	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	234	SER	0	0.038	0.020	60.429	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.045	0.040	61.323	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.024	-0.032	58.083	0.087	0.087	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.034	0.014	56.160	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	238	ARG	1	0.830	0.904	53.833	-5.542	-5.542	0.000	0.000	0.000	0.000
230	A	239	SER	0	-0.042	-0.012	59.298	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.001	-0.003	60.531	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.008	0.002	57.681	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.866	0.951	62.039	-4.579	-4.579	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.004	-0.005	64.363	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.821	-0.886	62.618	4.912	4.912	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.039	0.008	64.210	0.035	0.035	0.000	0.000	0.000	0.000
237	A	246	ILE	0	-0.106	-0.030	57.958	0.070	0.070	0.000	0.000	0.000	0.000
238	A	247	ILE	0	0.002	0.019	58.134	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	248	ILE	0	-0.007	-0.018	53.574	0.086	0.086	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.012	0.048	53.748	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	250	GLY	0	-0.048	-0.038	51.038	0.123	0.123	0.000	0.000	0.000	0.000
242	A	251	HIS	0	0.049	0.020	48.243	0.076	0.076	0.000	0.000	0.000	0.000
243	A	252	GLN	0	-0.091	-0.045	50.116	0.149	0.149	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.854	-0.938	52.819	5.378	5.378	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.009	-0.035	56.217	0.032	0.032	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.801	-0.914	54.260	5.498	5.498	0.000	0.000	0.000	0.000
247	A	256	PRO	0	0.016	0.010	51.419	0.024	0.024	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.950	0.965	53.051	-5.242	-5.242	0.000	0.000	0.000	0.000
249	A	258	VAL	0	0.020	0.008	55.716	0.000	0.000	0.000	0.000	0.000	0.000
250	A	259	ALA	0	0.029	-0.006	52.993	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.002	0.006	52.599	0.124	0.124	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.887	-0.936	54.197	5.346	5.346	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.089	-0.039	56.730	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.005	-0.005	54.478	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.082	-0.030	52.356	0.086	0.086	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.024	-0.020	47.052	0.053	0.053	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.059	0.022	48.112	-0.079	-0.079	0.000	0.000	0.000	0.000
258	A	267	PRO	0	-0.063	-0.012	46.071	0.171	0.171	0.000	0.000	0.000	0.000
259	A	268	ARG	1	1.002	1.007	37.906	-7.683	-7.683	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.987	0.979	44.575	-6.378	-6.378	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.062	-0.032	43.652	0.155	0.155	0.000	0.000	0.000	0.000
262	A	271	GLN	0	0.005	-0.006	41.465	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.034	-0.010	45.994	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	273	VAL	0	0.037	0.023	48.878	0.100	0.100	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.021	-0.004	51.229	-0.111	-0.111	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.076	0.027	54.209	0.078	0.078	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.926	0.978	56.993	-4.949	-4.949	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.035	-0.018	60.528	0.026	0.026	0.000	0.000	0.000	0.000
269	A	278	VAL	0	-0.016	-0.010	62.943	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	279	PRO	0	-0.088	-0.057	66.242	0.036	0.036	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.013	0.015	66.339	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.908	-0.942	68.178	4.405	4.405	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.983	-1.002	70.587	4.201	4.201	0.000	0.000	0.000	0.000
274	A	283	GLY	0	-0.031	-0.012	70.741	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.815	-0.916	66.420	4.841	4.841	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.019	0.011	64.905	0.102	0.102	0.000	0.000	0.000	0.000
277	A	286	ARG	1	0.839	0.909	62.132	-4.793	-4.793	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.016	0.003	55.317	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	288	THR	0	0.007	-0.008	60.702	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	289	ALA	0	0.014	0.007	60.209	0.045	0.045	0.000	0.000	0.000	0.000
281	A	290	GLU	-1	-0.976	-0.979	62.257	4.597	4.597	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.023	-0.018	62.011	0.069	0.069	0.000	0.000	0.000	0.000
283	A	292	GLN	0	-0.075	-0.040	65.164	0.033	0.033	0.000	0.000	0.000	0.000
284	A	293	GLY	0	0.051	0.033	68.464	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	294	ARG	1	0.981	1.001	69.743	-4.391	-4.391	0.000	0.000	0.000	0.000
286	A	295	ARG	1	0.982	0.983	66.132	-4.684	-4.684	0.000	0.000	0.000	0.000
287	A	296	TRP	0	-0.005	-0.006	63.814	-0.071	-0.071	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.105	0.044	62.151	0.055	0.055	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.007	-0.006	57.421	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.049	-0.026	60.682	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.037	0.029	61.182	0.116	0.116	0.000	0.000	0.000	0.000
292	A	301	PRO	0	-0.064	-0.028	61.119	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.034	0.002	63.870	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	303	ASP	-1	-0.841	-0.918	66.258	4.664	4.664	0.000	0.000	0.000	0.000
295	A	304	PRO	0	-0.038	-0.022	67.995	0.021	0.021	0.000	0.000	0.000	0.000
296	A	305	ILE	0	0.001	-0.013	66.153	0.044	0.044	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.024	0.006	68.018	-0.072	-0.072	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.906	-0.954	67.351	4.524	4.524	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.016	0.015	63.555	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	309	PRO	0	-0.014	-0.010	63.682	-0.062	-0.062	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.034	-0.013	63.586	0.059	0.059	0.000	0.000	0.000	0.000
302	A	311	VAL	0	-0.004	0.009	58.724	-0.055	-0.055	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.056	0.026	61.830	0.011	0.011	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.981	1.012	59.866	-4.826	-4.826	0.000	0.000	0.000	0.000

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