FMO DATABASE

FMODB ID: GNZN1

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	OptAll
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	-4070025.333141
FMO2-HF: Nuclear repulsion	3951810.314074
FMO2-HF: Total energy	-118215.019067
FMO2-MP2: Total energy	-118562.912448

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.
25.276	27.805	14.966	-8.426	-9.071	-0.021

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 : -0.911 / q_NPA : -0.977

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	-0.851	-0.923	3.386	36.399	38.279	0.006	-0.662	-1.225	0.002
4	A	13	ASP	-1	-0.776	-0.870	2.396	39.190	41.017	0.619	-0.748	-1.698	0.002
5	A	14	ASP	-1	-0.769	-0.884	1.822	24.793	22.253	11.293	-5.184	-3.569	-0.057
6	A	15	LEU	0	-0.025	0.002	4.594	-4.427	-4.300	-0.001	-0.018	-0.109	0.000
7	A	16	GLU	-1	-0.830	-0.899	7.098	24.228	24.228	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.779	0.875	4.043	-41.440	-41.276	-0.001	-0.012	-0.152	0.000
9	A	18	VAL	0	0.014	0.016	8.195	-2.537	-2.537	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.799	0.868	10.426	-24.329	-24.329	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.030	-0.016	12.176	-1.570	-1.570	0.000	0.000	0.000	0.000
12	A	21	THR	0	-0.009	-0.012	12.363	-1.451	-1.451	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.006	-0.002	14.270	-1.128	-1.128	0.000	0.000	0.000	0.000
14	A	23	TYR	0	-0.016	-0.019	16.633	-0.789	-0.789	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.031	-0.011	17.799	-0.688	-0.688	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.036	0.000	17.926	-0.663	-0.663	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.749	-0.873	20.834	11.243	11.243	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.015	0.025	21.738	0.418	0.418	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.899	-0.953	22.790	11.512	11.512	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.028	-0.014	23.402	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.912	-0.961	24.320	9.949	9.949	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.738	0.845	23.952	-11.741	-11.741	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.004	-0.018	21.893	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.037	-0.016	24.567	-0.219	-0.219	0.000	0.000	0.000	0.000
25	A	34	GLY	0	-0.019	-0.013	27.685	-0.324	-0.324	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.070	0.034	25.524	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.031	0.003	24.285	-0.217	-0.217	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.685	0.782	28.218	-8.675	-8.675	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.888	-0.949	31.541	8.551	8.551	0.000	0.000	0.000	0.000
30	A	39	THR	0	-0.035	-0.042	27.935	-0.162	-0.162	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.049	-0.014	30.903	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.827	-0.889	32.982	7.901	7.901	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.024	-0.005	31.435	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.016	0.001	31.533	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.052	-0.045	34.837	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	45	ASP	-1	-0.758	-0.854	38.087	6.992	6.992	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.053	0.039	39.831	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	47	GLN	0	-0.046	-0.035	42.708	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.840	0.910	41.557	-7.104	-7.104	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.031	-0.032	41.510	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.018	0.005	44.698	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.724	0.833	38.669	-7.536	-7.536	0.000	0.000	0.000	0.000
43	A	52	TRP	0	0.010	-0.007	40.758	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.029	0.015	38.341	0.296	0.296	0.000	0.000	0.000	0.000
45	A	54	PHE	0	0.064	0.017	30.665	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.860	-0.944	36.203	7.549	7.549	0.000	0.000	0.000	0.000
47	A	56	GLN	0	0.026	0.012	38.549	0.062	0.062	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.016	0.022	34.414	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.057	0.014	37.914	0.109	0.109	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.937	0.961	33.300	-8.415	-8.415	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.035	0.007	33.004	0.204	0.204	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.751	-0.836	32.577	7.866	7.866	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.798	0.897	32.005	-7.979	-7.979	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.043	-0.026	27.881	0.165	0.165	0.000	0.000	0.000	0.000
55	A	64	HIS	0	0.028	0.023	27.895	0.467	0.467	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.022	0.032	27.694	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.016	-0.008	24.579	0.216	0.216	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.028	0.003	24.121	0.387	0.387	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.028	-0.007	25.758	0.036	0.036	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.016	-0.009	22.511	0.034	0.034	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.853	-0.935	20.334	12.217	12.217	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.045	0.032	22.433	0.041	0.041	0.000	0.000	0.000	0.000
63	A	72	ASN	0	-0.090	-0.075	24.936	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.002	-0.007	20.691	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.033	-0.005	19.940	0.314	0.314	0.000	0.000	0.000	0.000
66	A	75	ARG	1	0.910	0.949	21.982	-9.351	-9.351	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.883	-0.917	24.337	10.342	10.342	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.079	-0.056	20.084	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	78	GLN	0	-0.086	-0.029	21.398	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	79	PHE	0	0.009	0.013	16.858	0.322	0.322	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.023	0.026	17.060	-0.592	-0.592	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.861	-0.942	17.109	12.735	12.735	0.000	0.000	0.000	0.000
73	A	82	GLY	0	-0.047	-0.002	14.755	0.508	0.508	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.104	-0.060	13.721	-0.795	-0.795	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.940	-0.965	13.173	17.531	17.531	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.028	-0.008	11.208	0.006	0.006	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.836	-0.923	14.390	13.956	13.956	0.000	0.000	0.000	0.000
78	A	87	TYR	0	-0.036	-0.031	14.484	-0.472	-0.472	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.877	-0.934	11.307	20.056	20.056	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.035	-0.024	11.521	-1.012	-1.012	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.019	-0.018	10.632	1.292	1.292	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.014	0.016	10.306	1.213	1.213	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.033	-0.008	5.664	1.543	1.543	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.048	0.020	8.066	-2.277	-2.277	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.038	-0.024	8.721	1.664	1.664	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.771	-0.886	11.252	15.123	15.123	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.092	-0.033	14.205	0.370	0.370	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.825	0.911	16.991	-15.286	-15.286	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.053	0.021	19.268	0.055	0.055	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.042	-0.042	22.581	-0.237	-0.237	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.047	0.032	25.149	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.057	-0.026	27.331	-0.280	-0.280	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.064	0.025	23.213	0.741	0.741	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.009	0.007	21.508	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.056	-0.024	21.869	0.370	0.370	0.000	0.000	0.000	0.000
96	A	105	TRP	0	0.033	0.009	19.321	-0.228	-0.228	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.071	-0.033	20.945	0.061	0.061	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.048	0.022	15.048	0.010	0.010	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.012	0.000	17.098	-0.390	-0.390	0.000	0.000	0.000	0.000
100	A	109	PRO	0	0.004	0.004	16.564	0.819	0.819	0.000	0.000	0.000	0.000
101	A	110	GLU	-1	-0.817	-0.922	15.467	14.667	14.667	0.000	0.000	0.000	0.000
102	A	111	SER	0	0.020	-0.005	13.351	0.676	0.676	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.077	-0.050	11.571	1.385	1.385	0.000	0.000	0.000	0.000
104	A	113	GLY	0	-0.021	0.000	7.897	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	114	HIS	0	0.000	-0.006	6.481	5.926	5.926	0.000	0.000	0.000	0.000
106	A	115	ILE	0	-0.021	-0.013	5.122	0.707	0.707	0.000	0.000	0.000	0.000
107	A	116	CYS	0	-0.052	-0.006	8.911	-1.929	-1.929	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.054	0.022	12.667	0.425	0.425	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.043	-0.015	14.781	-0.929	-0.929	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.043	0.008	17.496	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	120	TRP	0	-0.067	-0.030	20.974	-0.282	-0.282	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.052	0.011	24.495	0.040	0.040	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.044	-0.025	27.913	-0.266	-0.266	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.642	-0.786	31.491	8.275	8.275	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.005	-0.007	34.338	-0.228	-0.228	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.029	0.016	32.461	0.044	0.044	0.000	0.000	0.000	0.000
117	A	126	CYS	0	-0.045	0.002	34.301	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.035	0.023	30.037	0.153	0.153	0.000	0.000	0.000	0.000
119	A	128	TRP	0	0.023	0.003	22.484	0.002	0.002	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.012	-0.002	22.563	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.040	0.022	18.916	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.021	0.014	16.607	-0.094	-0.094	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.007	0.028	11.001	-0.381	-0.381	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.001	-0.008	11.041	0.059	0.059	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.917	0.998	2.450	-60.346	-59.275	3.050	-1.802	-2.318	0.032
126	A	135	VAL	0	-0.026	-0.004	8.520	-1.060	-1.060	0.000	0.000	0.000	0.000
127	A	136	ILE	0	0.073	0.030	6.832	0.923	0.923	0.000	0.000	0.000	0.000
128	A	137	PRO	0	0.011	-0.010	10.868	-1.341	-1.341	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.035	-0.010	13.349	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	139	PHE	0	0.001	0.008	10.582	-1.264	-1.264	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.024	-0.005	14.967	-0.825	-0.825	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.020	0.010	17.818	-0.348	-0.348	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.031	-0.032	21.530	0.338	0.338	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.017	0.015	23.428	0.158	0.158	0.000	0.000	0.000	0.000
135	A	144	ASN	0	0.054	0.027	24.413	-0.784	-0.784	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.940	0.952	26.887	-8.972	-8.972	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.901	-0.945	25.897	10.619	10.619	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.021	0.007	22.777	0.340	0.340	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.881	0.950	21.007	-11.428	-11.428	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.907	0.955	18.848	-14.359	-14.359	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.900	0.939	20.568	-11.473	-11.473	0.000	0.000	0.000	0.000
142	A	151	LEU	0	0.067	0.043	15.105	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	152	THR	0	0.024	0.009	18.482	-0.738	-0.738	0.000	0.000	0.000	0.000
144	A	153	PRO	0	-0.042	-0.042	19.734	0.287	0.287	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.839	-0.911	16.536	17.315	17.315	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.064	0.021	15.348	0.863	0.863	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.849	0.925	15.732	-12.678	-12.678	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.022	0.000	17.165	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.023	-0.005	11.799	1.443	1.443	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.056	-0.014	12.554	1.052	1.052	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.044	0.023	10.809	-1.111	-1.111	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.872	0.926	14.099	-15.164	-15.164	0.000	0.000	0.000	0.000
153	A	162	LEU	0	0.011	0.010	14.787	0.393	0.393	0.000	0.000	0.000	0.000
154	A	163	TRP	0	-0.035	-0.034	18.505	-0.487	-0.487	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.020	-0.023	20.238	-0.436	-0.436	0.000	0.000	0.000	0.000
156	A	165	ASP	-1	-0.950	-0.975	23.175	11.334	11.334	0.000	0.000	0.000	0.000
157	A	166	HIS	1	0.882	0.976	24.327	-11.830	-11.830	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.047	0.029	27.549	-0.265	-0.265	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.852	0.919	29.592	-8.165	-8.165	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.008	0.008	29.721	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.012	0.001	31.978	-0.286	-0.286	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.812	-0.876	34.916	7.310	7.310	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.008	-0.017	37.551	-0.319	-0.319	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.007	-0.007	39.179	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.007	0.003	42.739	-0.135	-0.135	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.030	-0.002	37.896	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.050	-0.017	37.736	-0.152	-0.152	0.000	0.000	0.000	0.000
168	A	177	ILE	0	-0.050	-0.003	43.174	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.024	0.006	46.801	0.062	0.062	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.021	0.016	48.771	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.771	-0.898	49.578	5.752	5.752	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.021	-0.001	51.331	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.885	0.931	44.294	-6.803	-6.803	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.864	-0.936	50.302	6.074	6.074	0.000	0.000	0.000	0.000
175	A	184	GLN	0	-0.025	0.011	52.425	-0.173	-0.173	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.028	-0.003	50.842	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	186	PHE	0	-0.020	-0.024	46.929	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.068	-0.053	52.542	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.038	0.037	55.889	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.783	0.875	55.875	-5.356	-5.356	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.015	-0.023	59.927	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.002	-0.007	62.371	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ARG	0	-0.003	0.006	65.267	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.060	0.044	63.795	0.070	0.070	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.047	-0.038	58.701	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	195	GLN	0	0.013	0.011	57.574	0.066	0.066	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.111	0.050	56.232	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	197	GLY	0	0.048	0.041	53.848	0.022	0.022	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.006	-0.029	54.724	0.053	0.053	0.000	0.000	0.000	0.000
190	A	199	ALA	0	-0.001	0.014	57.165	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.882	0.940	50.665	-5.926	-5.926	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.001	-0.004	51.877	0.055	0.055	0.000	0.000	0.000	0.000
193	A	202	ASN	0	-0.009	-0.006	54.138	0.061	0.061	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.755	-0.860	55.740	5.215	5.215	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.003	-0.004	49.300	0.041	0.041	0.000	0.000	0.000	0.000
196	A	205	PHE	0	0.005	-0.025	51.396	0.044	0.044	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.778	0.846	55.029	-5.093	-5.093	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.774	0.887	53.907	-5.434	-5.434	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.050	-0.017	48.832	0.056	0.056	0.000	0.000	0.000	0.000
200	A	209	HIS	0	0.016	0.000	52.211	0.040	0.040	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.004	0.000	52.150	0.080	0.080	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.811	0.866	43.193	-6.772	-6.772	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.015	0.005	43.700	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	213	ILE	0	0.024	0.018	45.305	0.138	0.138	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.042	0.008	43.511	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	215	ARG	1	0.937	0.948	42.519	-6.811	-6.811	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.080	0.055	40.072	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.037	0.036	42.162	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	218	ILE	0	0.003	-0.007	44.712	-0.120	-0.120	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.014	-0.022	44.115	-0.127	-0.127	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.001	-0.007	43.386	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.009	0.019	45.676	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.066	-0.034	49.222	-0.143	-0.143	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.044	-0.011	47.585	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.012	-0.017	49.197	-0.163	-0.163	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.835	-0.924	49.153	6.157	6.157	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.798	-0.891	50.196	5.691	5.691	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.028	0.027	44.711	-0.108	-0.108	0.000	0.000	0.000	0.000
219	A	228	MET	0	-0.002	0.009	48.017	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.776	0.886	50.901	-5.273	-5.273	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.859	0.934	53.392	-5.523	-5.523	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.053	0.041	51.607	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.796	0.875	52.643	-5.749	-5.749	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.031	0.013	57.110	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	234	SER	0	0.077	0.047	60.816	0.006	0.006	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.076	0.041	62.011	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.014	-0.004	58.632	0.090	0.090	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.025	0.008	56.801	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	238	ARG	1	0.767	0.871	55.660	-5.476	-5.476	0.000	0.000	0.000	0.000
230	A	239	SER	0	-0.037	-0.016	59.837	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.024	-0.015	60.842	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.026	0.020	58.302	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.784	0.896	62.612	-4.602	-4.602	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.014	-0.007	64.767	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.793	-0.861	63.078	4.914	4.914	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.051	0.024	64.880	0.029	0.029	0.000	0.000	0.000	0.000
237	A	246	ILE	0	-0.069	-0.033	58.727	0.072	0.072	0.000	0.000	0.000	0.000
238	A	247	ILE	0	-0.002	0.007	58.621	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	248	ILE	0	-0.004	-0.017	53.907	0.086	0.086	0.000	0.000	0.000	0.000
240	A	249	LEU	0	-0.021	0.011	54.485	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	250	GLY	0	0.038	-0.011	51.368	0.119	0.119	0.000	0.000	0.000	0.000
242	A	251	HIS	0	-0.017	-0.018	48.593	0.031	0.031	0.000	0.000	0.000	0.000
243	A	252	GLN	0	-0.053	-0.031	50.463	0.170	0.170	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.844	-0.927	53.320	5.347	5.347	0.000	0.000	0.000	0.000
245	A	254	ASN	0	0.019	-0.011	56.554	0.056	0.056	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.793	-0.854	54.819	5.507	5.507	0.000	0.000	0.000	0.000
247	A	256	PRO	0	0.011	0.006	51.653	0.015	0.015	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.852	0.909	53.510	-5.270	-5.270	0.000	0.000	0.000	0.000
249	A	258	VAL	0	0.029	0.004	56.286	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	259	ALA	0	0.008	0.000	53.090	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.013	-0.014	53.393	0.099	0.099	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.845	-0.898	54.562	5.342	5.342	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.039	-0.018	57.461	-0.061	-0.061	0.000	0.000	0.000	0.000
254	A	263	GLY	0	0.005	0.005	54.954	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.070	-0.026	52.725	0.087	0.087	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.016	-0.017	47.313	0.046	0.046	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.055	0.026	48.450	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	267	PRO	0	-0.075	-0.021	46.756	0.174	0.174	0.000	0.000	0.000	0.000
259	A	268	ARG	1	1.021	1.004	38.090	-7.712	-7.712	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.986	0.973	45.236	-6.396	-6.396	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.045	-0.013	44.035	0.152	0.152	0.000	0.000	0.000	0.000
262	A	271	GLN	0	0.002	-0.013	42.534	0.042	0.042	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.021	-0.009	46.563	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	273	VAL	0	0.014	0.016	49.093	0.128	0.128	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.023	0.003	51.557	-0.111	-0.111	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.076	0.021	54.540	0.082	0.082	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.859	0.942	57.370	-4.895	-4.895	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.043	-0.019	60.816	0.034	0.034	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.004	0.004	63.253	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	279	PRO	0	-0.064	-0.044	66.567	0.046	0.046	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.006	0.012	66.933	0.008	0.008	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.898	-0.946	68.697	4.399	4.399	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.988	-1.003	71.158	4.174	4.174	0.000	0.000	0.000	0.000
274	A	283	GLY	0	-0.017	-0.004	70.849	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.857	-0.913	66.899	4.815	4.815	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.013	0.007	65.779	0.074	0.074	0.000	0.000	0.000	0.000
277	A	286	ARG	1	0.773	0.855	62.524	-4.747	-4.747	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.019	0.004	55.854	0.020	0.020	0.000	0.000	0.000	0.000
279	A	288	THR	0	-0.012	-0.017	60.966	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	289	ALA	0	0.015	0.017	60.749	0.041	0.041	0.000	0.000	0.000	0.000
281	A	290	GLU	-1	-0.846	-0.900	62.783	4.573	4.573	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.028	-0.017	62.661	0.060	0.060	0.000	0.000	0.000	0.000
283	A	292	GLN	0	0.004	-0.008	65.734	0.038	0.038	0.000	0.000	0.000	0.000
284	A	293	GLY	0	0.027	0.022	69.183	-0.060	-0.060	0.000	0.000	0.000	0.000
285	A	294	ARG	1	0.907	0.979	70.257	-4.412	-4.412	0.000	0.000	0.000	0.000
286	A	295	ARG	1	0.874	0.899	66.620	-4.661	-4.661	0.000	0.000	0.000	0.000
287	A	296	TRP	0	0.024	0.002	64.624	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.090	0.044	63.038	0.063	0.063	0.000	0.000	0.000	0.000
289	A	298	VAL	0	0.006	-0.003	57.898	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.041	-0.011	61.129	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.027	0.013	61.633	0.113	0.113	0.000	0.000	0.000	0.000
292	A	301	PRO	0	-0.055	-0.039	61.424	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.026	0.006	64.076	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	303	ASP	-1	-0.770	-0.854	66.291	4.689	4.689	0.000	0.000	0.000	0.000
295	A	304	PRO	0	0.003	0.008	68.288	0.032	0.032	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.016	-0.013	66.979	0.054	0.054	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.024	-0.009	68.468	-0.080	-0.080	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.854	-0.912	68.098	4.496	4.496	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.023	0.018	64.242	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	309	PRO	0	-0.017	-0.010	64.289	-0.057	-0.057	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.051	-0.027	64.473	0.041	0.041	0.000	0.000	0.000	0.000
302	A	311	VAL	0	0.001	0.006	59.500	-0.047	-0.047	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.035	0.030	62.698	0.012	0.012	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.968	0.996	60.386	-4.879	-4.879	0.000	0.000	0.000	0.000

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