FMO DATABASE

FMODB ID: 85J4Y

Calculation Name: 1IU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IU4

Chain ID: A

ChEMBL ID:

UniProt ID: P81453

Base Structure: X-ray

Registration Date: 2023-06-21

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274969.255285
FMO2-HF: Nuclear repulsion	5142256.924477
FMO2-HF: Total energy	-132712.330808
FMO2-MP2: Total energy	-133103.445464

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:1:ASP)

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

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.
-14.294	-8.785	7.488	-5.776	-7.221	-0.018

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.956

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	3	ASP	-1	-0.842	-0.941	2.941	22.405	27.260	0.007	-2.202	-2.660	0.018
4	A	4	ASP	-1	-0.863	-0.918	2.212	49.409	49.921	7.479	-3.512	-4.479	-0.036
5	A	5	ARG	1	0.873	0.916	4.128	-27.329	-27.187	0.002	-0.062	-0.082	0.000
6	A	6	VAL	0	-0.044	-0.006	7.775	-0.155	-0.155	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.003	-0.020	10.071	-1.513	-1.513	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.024	-0.018	13.600	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.071	0.046	16.133	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.017	0.002	18.583	-0.381	-0.381	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.787	-0.886	22.132	12.560	12.560	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.023	0.023	24.728	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.012	-0.012	28.283	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.907	-0.953	30.521	9.320	9.320	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.922	0.971	24.955	-11.541	-11.541	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.015	-0.009	30.126	0.216	0.216	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.014	-0.008	28.166	0.252	0.252	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.916	-0.940	27.276	10.534	10.534	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.045	-0.042	30.032	0.046	0.046	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.009	0.004	28.008	0.247	0.247	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.966	0.973	30.921	-9.697	-9.697	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.024	-0.018	32.071	0.241	0.241	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.003	0.004	31.336	-0.368	-0.368	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.062	0.006	32.334	0.212	0.212	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.073	-0.017	33.947	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ARG	1	1.033	1.041	25.194	-11.521	-11.521	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.002	0.003	29.392	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.903	-0.935	23.267	13.009	13.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.059	0.036	24.066	-0.453	-0.453	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.060	0.051	18.345	0.239	0.239	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.040	-0.002	16.456	-0.599	-0.599	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.052	-0.024	17.683	-0.505	-0.505	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.099	0.040	20.970	-0.560	-0.560	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.013	0.019	22.619	-0.519	-0.519	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.022	0.007	19.790	-0.492	-0.492	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.807	0.898	22.701	-12.667	-12.667	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.754	0.860	27.051	-10.347	-10.347	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.007	-0.032	26.257	-0.435	-0.435	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.035	0.012	26.323	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.059	-0.014	29.607	-0.674	-0.674	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.075	-0.041	31.625	-0.338	-0.338	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.010	0.002	28.981	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.048	0.007	30.267	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.027	-0.014	31.534	0.176	0.176	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.910	0.973	29.914	-9.549	-9.549	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.839	-0.926	35.974	7.527	7.527	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.045	-0.020	39.246	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.913	0.949	38.320	-7.317	-7.317	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.887	0.951	33.988	-8.578	-8.578	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.013	-0.024	31.264	0.100	0.100	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	-0.016	26.152	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.084	-0.012	22.743	0.120	0.120	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.016	0.000	23.136	0.164	0.164	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.803	-0.885	18.126	15.136	15.136	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.924	19.550	13.393	13.393	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.052	-0.003	19.876	0.296	0.296	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.806	0.886	18.361	-13.947	-13.947	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.929	-0.977	15.489	17.103	17.103	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.030	0.034	15.583	0.658	0.658	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.034	-0.008	17.437	0.373	0.373	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.044	-0.041	13.339	0.678	0.678	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.032	0.011	12.815	1.388	1.388	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.024	0.007	14.570	0.376	0.376	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.064	-0.033	16.411	-0.463	-0.463	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.014	-0.004	17.738	-0.698	-0.698	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.030	0.024	18.950	-0.578	-0.578	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.023	0.001	19.751	-0.314	-0.314	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.042	0.013	23.214	-0.569	-0.569	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.014	0.021	17.141	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.015	-0.007	21.927	-0.400	-0.400	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.006	0.000	24.311	-0.310	-0.310	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.009	-0.009	26.731	-0.490	-0.490	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.006	0.017	26.763	-0.299	-0.299	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	-0.010	25.543	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.008	0.000	18.405	0.289	0.289	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.033	-0.025	22.768	-0.430	-0.430	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.033	0.013	25.352	0.155	0.155	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.031	0.002	25.734	-0.174	-0.174	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.949	0.984	29.846	-8.866	-8.866	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.022	32.918	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.050	0.024	32.831	0.092	0.092	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.033	0.011	34.838	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.012	-0.008	35.762	0.284	0.284	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.031	0.018	37.746	-0.277	-0.277	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.009	-0.016	38.903	0.170	0.170	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.878	-0.919	41.499	6.612	6.612	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.821	-0.936	43.975	7.277	7.277	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.859	-0.902	45.989	6.189	6.189	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.926	0.959	42.446	-7.436	-7.436	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	0.007	40.749	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.865	0.919	44.945	-6.229	-6.229	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.041	0.020	47.865	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.854	-0.945	44.505	6.891	6.891	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.059	-0.026	42.868	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.891	0.929	46.285	-6.666	-6.666	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.018	0.025	49.728	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.014	0.035	48.169	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.875	0.922	46.684	-6.712	-6.712	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.004	0.010	42.721	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.873	0.917	37.503	-8.363	-8.363	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.004	-0.018	41.055	0.133	0.133	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.014	40.437	0.144	0.144	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.800	-0.868	37.824	8.275	8.275	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.015	-0.001	37.038	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.806	0.865	39.630	-7.216	-7.216	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.040	0.033	35.677	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.872	-0.945	34.524	9.226	9.226	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.036	-0.007	36.414	0.066	0.066	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.825	-0.902	39.448	7.575	7.575	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.018	0.000	35.324	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.825	0.909	35.937	-7.948	-7.948	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.005	-0.004	36.798	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.002	0.009	37.270	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.863	0.932	30.823	-9.993	-9.993	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.849	-0.927	35.903	7.970	7.970	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.044	-0.020	38.632	-0.261	-0.261	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.049	-0.015	36.188	-0.126	-0.126	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.846	-0.918	38.636	7.564	7.564	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.824	-0.942	33.085	9.563	9.563	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.927	-0.948	37.228	7.494	7.494	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.966	0.974	39.581	-7.100	-7.100	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.024	-0.012	38.156	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.050	-0.013	36.464	0.064	0.064	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.031	-0.033	38.092	0.026	0.026	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.823	0.923	40.810	-7.093	-7.093	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.007	-0.013	37.380	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.848	0.916	39.320	-7.575	-7.575	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.882	-0.942	40.725	6.712	6.712	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.005	-0.003	41.475	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.030	0.010	39.354	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.029	0.001	41.448	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.021	0.016	44.591	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.084	-0.042	40.306	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.030	0.015	41.701	0.159	0.159	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.895	0.901	44.571	-6.458	-6.458	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.046	-0.007	46.787	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.043	-0.035	41.955	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.868	-0.917	46.256	6.755	6.755	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.021	-0.013	48.437	0.059	0.059	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.048	-0.018	48.402	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.007	-0.010	48.142	0.026	0.026	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.837	-0.906	47.881	6.166	6.166	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.842	-0.967	44.669	7.059	7.059	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.014	0.030	47.035	0.040	0.040	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.021	0.023	50.414	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.014	-0.004	42.555	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.023	-0.029	45.394	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.890	-0.935	48.824	5.849	5.849	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.050	-0.021	50.486	-0.186	-0.186	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.011	-0.005	45.104	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.859	0.927	49.411	-6.135	-6.135	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.923	0.959	51.573	-5.596	-5.596	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.785	-0.864	50.713	6.120	6.120	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.029	-0.013	47.193	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.002	-0.008	51.274	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.075	-0.035	54.677	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.016	0.027	53.085	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.086	-0.038	53.646	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.721	-0.843	47.685	6.701	6.701	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.027	0.005	47.775	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.021	-0.025	42.899	0.043	0.043	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.858	0.937	47.003	-5.967	-5.967	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.066	-0.034	49.698	-0.119	-0.119	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.929	-0.957	43.443	7.226	7.226	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.819	-0.920	44.686	6.770	6.770	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.044	0.015	45.447	0.098	0.098	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.924	0.946	41.235	-7.322	-7.322	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.080	0.068	40.973	0.271	0.271	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.030	-0.007	36.632	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.083	0.027	38.506	0.126	0.126	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.013	0.008	40.803	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.125	-0.098	38.532	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.000	0.009	37.302	0.131	0.131	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.058	0.031	37.117	0.204	0.204	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.881	0.940	38.554	-7.160	-7.160	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.047	-0.036	35.289	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.052	0.001	33.677	0.298	0.298	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.034	-0.022	30.490	-0.196	-0.196	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.069	0.029	33.093	-0.202	-0.202	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.048	0.026	34.628	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.853	0.905	35.748	-8.661	-8.661	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.842	-0.891	34.507	8.634	8.634	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.915	0.966	37.897	-7.610	-7.610	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.043	-0.050	34.753	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.011	0.004	37.190	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.109	0.041	37.896	0.114	0.114	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.075	-0.035	40.128	-0.173	-0.173	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.012	0.005	41.445	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.776	-0.872	43.343	6.492	6.492	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.034	-0.022	43.465	0.175	0.175	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.022	0.019	43.732	0.113	0.113	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.830	0.924	41.054	-7.298	-7.298	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.074	-0.021	36.495	0.255	0.255	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.929	0.950	37.840	-8.090	-8.090	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.011	0.003	37.684	0.225	0.225	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.080	-0.037	32.723	0.033	0.033	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.012	0.022	33.412	0.076	0.076	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.043	-0.017	27.538	0.148	0.148	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.024	0.023	29.136	-0.182	-0.182	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.848	0.934	23.119	-12.235	-12.235	0.000	0.000	0.000	0.000
201	A	201	HIS	1	0.789	0.888	25.835	-11.033	-11.033	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.036	-0.021	24.945	0.595	0.595	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.052	0.036	25.155	-0.316	-0.316	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.002	-0.010	26.908	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.066	0.048	29.466	-0.191	-0.191	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.064	-0.048	25.396	0.735	0.735	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.850	-0.931	26.262	10.816	10.816	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.905	0.941	21.490	-13.387	-13.387	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.016	0.011	27.254	0.135	0.135	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.029	-0.009	29.561	-0.419	-0.419	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.000	0.015	30.764	0.054	0.054	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.062	-0.003	29.580	0.160	0.160	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.809	-0.922	29.784	9.753	9.753	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.859	0.955	31.741	-8.822	-8.822	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.778	0.852	22.650	-12.986	-12.986	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.883	0.959	26.717	-11.162	-11.162	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.018	-0.005	28.450	0.138	0.138	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.041	0.044	31.073	-0.165	-0.165	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.860	-0.968	32.161	8.939	8.939	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.010	0.006	34.102	0.025	0.025	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.884	-0.918	37.394	7.874	7.874	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.108	-0.043	33.012	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.034	29.489	0.089	0.089	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.909	0.930	34.677	-7.760	-7.760	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.049	-0.013	37.935	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.008	-0.001	39.498	-0.152	-0.152	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.001	-0.013	42.718	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.003	0.014	45.467	-0.094	-0.094	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.028	0.005	43.360	0.020	0.020	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.096	0.055	41.867	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.050	-0.013	38.714	0.251	0.251	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.012	-0.016	33.841	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.872	-0.929	34.953	9.070	9.070	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.005	-0.018	28.516	0.103	0.103	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.067	-0.015	29.808	0.439	0.439	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.983	0.981	29.783	-9.196	-9.196	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.868	-0.929	25.228	12.583	12.583	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.924	0.962	22.918	-12.592	-12.592	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.023	-0.003	20.153	0.413	0.413	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.061	-0.019	20.059	0.934	0.934	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.066	0.039	18.173	-0.597	-0.597	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.889	0.972	21.336	-11.721	-11.721	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.027	-0.019	22.033	0.711	0.711	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.035	0.016	21.088	-0.509	-0.509	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.011	0.004	23.606	-0.439	-0.439	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.025	0.005	25.751	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.001	-0.036	22.122	0.335	0.335	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.010	0.011	21.000	0.669	0.669	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.894	-0.947	21.573	12.387	12.387	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.000	0.010	18.379	0.294	0.294	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.009	0.005	18.958	-0.526	-0.526	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.002	-0.002	16.460	0.928	0.928	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.040	-0.044	16.948	-0.954	-0.954	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.021	-0.009	18.255	-0.794	-0.794	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.807	-0.905	20.438	13.639	13.639	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.014	-0.002	21.475	-0.668	-0.668	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.011	0.003	24.066	0.296	0.296	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.012	-0.008	26.907	-0.285	-0.285	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.049	0.027	28.583	-0.066	-0.066	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.015	-0.009	32.295	-0.149	-0.149	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.031	-0.013	33.578	-0.124	-0.124	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.023	0.004	34.076	-0.325	-0.325	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.008	-0.014	38.768	-0.056	-0.056	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.917	-0.955	40.327	7.167	7.167	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.096	0.050	42.355	0.115	0.115	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.858	-0.885	42.869	7.206	7.206	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.051	0.013	39.642	0.183	0.183	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.724	-0.881	38.592	8.066	8.066	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.730	0.848	37.953	-6.900	-6.900	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.066	-0.014	35.987	0.115	0.115	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.077	-0.053	31.148	0.201	0.201	0.000	0.000	0.000	0.000
272	A	272	TRP	0	0.039	0.013	29.503	0.169	0.169	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.054	-0.041	25.319	0.232	0.232	0.000	0.000	0.000	0.000
274	A	274	HIS	1	0.852	0.918	22.962	-12.207	-12.207	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.046	0.029	19.296	-0.052	-0.052	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.034	0.017	17.403	0.213	0.213	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.851	0.916	13.463	-19.995	-19.995	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.021	-0.015	6.592	-3.009	-3.009	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.028	0.005	11.991	-0.216	-0.216	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.094	0.057	7.807	1.219	1.219	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.080	-0.039	9.314	0.023	0.023	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.030	-0.022	6.643	-3.092	-3.092	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.040	0.030	6.903	2.347	2.347	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.037	-0.012	7.176	-2.986	-2.986	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.040	-0.009	9.096	-3.222	-3.222	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.048	0.040	10.374	-2.449	-2.449	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.019	-0.010	12.005	0.634	0.634	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.073	-0.010	14.170	-0.616	-0.616	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.067	-0.050	15.901	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.066	-0.030	19.531	0.047	0.047	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.036	0.014	21.278	-0.652	-0.652	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.749	-0.851	25.220	10.156	10.156	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.006	0.017	28.125	-0.173	-0.173	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.922	0.953	30.309	-8.560	-8.560	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.085	0.037	33.002	0.263	0.263	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.949	0.978	34.202	-7.718	-7.718	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.084	-0.028	30.863	0.312	0.312	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.023	-0.023	25.715	0.394	0.394	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.001	-0.014	30.225	0.215	0.215	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.945	-0.951	31.627	9.111	9.111	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.047	0.002	28.582	0.090	0.090	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.016	-0.013	25.209	0.071	0.071	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.045	-0.027	26.020	-0.481	-0.481	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.809	-0.948	22.033	13.397	13.397	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.028	0.018	21.946	0.088	0.088	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.745	-0.870	27.197	10.156	10.156	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.833	0.932	29.636	-9.902	-9.902	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.025	0.021	29.639	0.428	0.428	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.016	0.003	30.373	-0.291	-0.291	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.005	-0.026	31.398	0.267	0.267	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.061	-0.032	30.284	-0.209	-0.209	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.010	0.010	33.107	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.055	-0.032	30.727	0.064	0.064	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.055	0.016	34.070	-0.186	-0.186	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.046	-0.011	31.997	0.260	0.260	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.049	0.001	34.098	-0.256	-0.256	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.787	0.895	37.116	-6.866	-6.866	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.041	0.030	38.110	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	TRP	0	-0.025	-0.006	30.557	0.116	0.116	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.004	-0.004	34.215	-0.260	-0.260	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.042	-0.031	29.623	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.002	0.007	32.068	0.164	0.164	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.027	0.003	34.023	-0.263	-0.263	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.821	-0.914	37.262	7.426	7.426	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.854	0.931	38.706	-7.788	-7.788	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.017	0.014	32.467	0.122	0.122	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.867	0.951	33.293	-9.049	-9.049	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.079	-0.096	31.878	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.041	-0.016	31.259	-0.232	-0.232	0.000	0.000	0.000	0.000
330	A	330	TRP	0	0.013	0.001	31.246	0.014	0.014	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.104	0.071	33.009	0.129	0.129	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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