FMO DATABASE

FMODB ID: 1NZ4Z

Calculation Name: 3OBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OBW

Chain ID: A

ChEMBL ID:

UniProt ID: P96026

Base Structure: X-ray

Registration Date: 2023-09-24

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4672532.493272
FMO2-HF: Nuclear repulsion	4544094.770933
FMO2-HF: Total energy	-128437.722339
FMO2-MP2: Total energy	-128818.140616

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-76.915	-82.562	45.791	-20.804	-19.338	0.212

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.805 / q_NPA : -0.884

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	9	LYS	1	0.870	0.924	3.878	-44.492	-42.762	-0.017	-0.935	-0.778	0.001
4	A	10	ARG	1	0.932	0.969	6.376	-24.627	-24.627	0.000	0.000	0.000	0.000
5	A	11	GLN	0	0.001	0.006	9.048	-1.159	-1.159	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.025	0.013	11.711	0.219	0.219	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.016	0.017	13.439	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.814	0.893	17.279	-14.139	-14.139	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.016	-0.004	19.523	-0.466	-0.466	0.000	0.000	0.000	0.000
10	A	16	HIS	0	-0.024	-0.021	23.022	0.037	0.037	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.046	-0.011	25.558	-0.130	-0.130	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.885	-0.939	28.847	9.375	9.375	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.064	-0.056	31.851	-0.426	-0.426	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.772	-0.884	32.377	8.761	8.761	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.906	-0.962	32.601	9.137	9.137	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.802	-0.877	28.151	10.830	10.830	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.057	-0.031	27.692	0.523	0.523	0.000	0.000	0.000	0.000
18	A	24	TRP	0	-0.043	-0.037	28.683	0.415	0.415	0.000	0.000	0.000	0.000
19	A	25	LEU	0	-0.007	0.001	25.460	0.177	0.177	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.010	-0.010	22.757	0.413	0.413	0.000	0.000	0.000	0.000
21	A	27	HIS	0	-0.042	-0.009	24.567	0.681	0.681	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.039	-0.007	27.006	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	29	ILE	0	-0.054	-0.020	21.896	0.096	0.096	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.039	-0.007	19.245	0.877	0.877	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.840	-0.907	19.157	13.828	13.828	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.790	0.865	19.299	-12.430	-12.430	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.844	-0.924	14.692	17.433	17.433	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.759	-0.842	14.080	18.545	18.545	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.762	0.873	9.862	-26.345	-26.345	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.005	0.008	14.337	-0.479	-0.479	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.008	-0.002	12.968	0.913	0.913	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.057	0.034	15.995	-0.799	-0.799	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.951	0.986	19.189	-14.036	-14.036	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.062	0.031	20.898	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.024	-0.016	23.309	-0.277	-0.277	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.848	0.915	22.646	-13.672	-13.672	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.806	-0.902	25.177	10.006	10.006	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.006	0.006	24.882	0.229	0.229	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.043	0.022	27.539	-0.219	-0.219	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.005	-0.012	30.468	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.011	-0.001	32.912	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.786	0.880	34.849	-8.574	-8.574	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.745	-0.876	34.932	8.630	8.630	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.073	-0.010	31.722	0.157	0.157	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.894	0.941	30.193	-10.411	-10.411	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.884	0.927	28.842	-9.848	-9.848	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.011	0.007	24.367	-0.360	-0.360	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.029	0.010	25.347	0.382	0.382	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.059	-0.017	20.194	0.394	0.394	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.004	-0.035	16.844	-0.929	-0.929	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.010	0.004	15.310	0.359	0.359	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.025	0.022	9.488	-0.277	-0.277	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.063	-0.028	13.711	-0.214	-0.214	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.822	0.911	13.797	-17.283	-17.283	0.000	0.000	0.000	0.000
55	A	61	VAL	0	0.021	0.005	15.381	-0.947	-0.947	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.860	-0.918	18.491	13.606	13.606	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.078	-0.062	21.320	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	64	THR	0	0.029	0.004	23.854	0.387	0.387	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.814	-0.874	26.336	10.140	10.140	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.066	0.047	29.974	0.230	0.230	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.066	-0.036	32.042	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.806	-0.920	34.817	8.426	8.426	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.061	-0.040	38.159	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.144	-0.082	35.784	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	71	ASN	0	-0.061	-0.030	35.921	0.377	0.377	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.933	0.991	30.714	-9.801	-9.801	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.002	0.008	25.663	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.808	0.897	27.182	-10.239	-10.239	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.039	0.013	21.026	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	76	HIS	1	0.788	0.889	23.156	-11.378	-11.378	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.094	0.033	19.761	0.268	0.268	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.056	-0.031	16.183	-0.763	-0.763	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.031	-0.010	15.270	0.818	0.818	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.825	-0.897	9.673	28.069	28.069	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.753	-0.856	9.856	31.112	31.112	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.021	-0.008	11.947	-1.828	-1.828	0.000	0.000	0.000	0.000
77	A	83	PRO	0	-0.002	0.009	14.467	0.570	0.570	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.755	-0.855	14.995	16.081	16.081	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.772	0.876	16.568	-16.781	-16.781	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.029	-0.022	19.443	-1.024	-1.024	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.008	0.009	18.823	-0.524	-0.524	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.036	-0.028	18.341	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.921	0.969	14.292	-17.420	-17.420	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.009	-0.005	15.810	-0.712	-0.712	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.028	-0.003	17.140	-0.842	-0.842	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.059	0.032	19.887	0.498	0.498	0.000	0.000	0.000	0.000
87	A	93	HIS	0	-0.015	-0.003	20.804	-0.388	-0.388	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.045	-0.034	22.712	-0.256	-0.256	0.000	0.000	0.000	0.000
89	A	95	ILE	0	0.017	0.031	19.215	-0.352	-0.352	0.000	0.000	0.000	0.000
90	A	96	ASN	0	-0.067	-0.037	23.844	-0.715	-0.715	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.046	0.035	23.954	0.347	0.347	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.822	-0.936	27.232	9.914	9.914	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.011	0.003	29.670	0.264	0.264	0.000	0.000	0.000	0.000
94	A	100	GLY	0	-0.009	0.001	30.720	-0.268	-0.268	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.882	-0.928	25.557	12.005	12.005	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.831	-0.900	22.709	13.547	13.547	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.064	-0.032	19.830	0.373	0.373	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.008	0.001	14.879	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.018	0.013	16.921	0.488	0.488	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.004	-0.014	10.451	0.450	0.450	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.763	0.860	13.599	-15.285	-15.285	0.000	0.000	0.000	0.000
102	A	108	GLN	0	0.017	-0.006	9.888	2.006	2.006	0.000	0.000	0.000	0.000
103	A	109	GLN	0	-0.066	-0.019	12.666	0.246	0.246	0.000	0.000	0.000	0.000
104	A	110	TRP	0	0.002	0.002	11.582	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.877	0.891	17.306	-15.773	-15.773	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.075	-0.036	17.984	0.341	0.341	0.000	0.000	0.000	0.000
107	A	127	ARG	1	0.891	0.940	12.759	-19.588	-19.588	0.000	0.000	0.000	0.000
108	A	128	ILE	0	0.019	0.005	14.015	-0.511	-0.511	0.000	0.000	0.000	0.000
109	A	129	ILE	0	-0.030	-0.012	11.163	1.904	1.904	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.004	-0.010	10.921	-1.940	-1.940	0.000	0.000	0.000	0.000
111	A	131	ALA	0	-0.001	-0.006	11.039	2.622	2.622	0.000	0.000	0.000	0.000
112	A	132	LEU	0	0.008	0.019	11.294	-2.174	-2.174	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.020	-0.018	13.999	0.789	0.789	0.000	0.000	0.000	0.000
114	A	134	ASP	-1	-0.781	-0.889	16.752	15.143	15.143	0.000	0.000	0.000	0.000
115	A	135	PHE	0	-0.050	-0.032	19.154	0.174	0.174	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.783	-0.875	19.737	15.719	15.719	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.797	-0.903	14.078	22.190	22.190	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.044	-0.040	12.887	-1.323	-1.323	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.022	0.023	7.316	1.862	1.862	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.023	-0.004	8.792	-2.746	-2.746	0.000	0.000	0.000	0.000
121	A	141	ALA	0	0.003	-0.005	6.493	6.832	6.832	0.000	0.000	0.000	0.000
122	A	142	ILE	0	0.037	0.022	6.714	-5.845	-5.845	0.000	0.000	0.000	0.000
123	A	143	PRO	0	-0.015	-0.001	6.908	4.584	4.584	0.000	0.000	0.000	0.000
124	A	144	PHE	0	-0.014	-0.003	6.587	-2.814	-2.814	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.803	-0.882	9.663	17.384	17.384	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.031	-0.016	7.715	0.347	0.347	0.000	0.000	0.000	0.000
127	A	147	GLY	0	0.019	0.002	4.864	0.372	0.372	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.019	-0.003	4.209	-3.863	-3.456	-0.001	-0.062	-0.344	0.000
129	A	149	LYS	1	0.798	0.880	1.694	-112.918	-114.581	20.868	-10.870	-8.335	0.085
130	A	150	ILE	0	0.007	0.002	1.808	-25.648	-29.101	12.035	-4.167	-4.415	0.052
131	A	151	LEU	0	-0.067	-0.023	3.626	8.481	9.063	0.035	-0.061	-0.555	0.002
132	A	152	SER	0	-0.019	-0.018	6.207	-1.926	-1.926	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.773	-0.880	5.351	58.811	58.868	-0.001	0.000	-0.056	0.000
134	A	154	LYS	1	0.801	0.894	9.043	-21.292	-21.292	0.000	0.000	0.000	0.000
135	A	155	SER	0	-0.017	-0.039	12.585	-1.083	-1.083	0.000	0.000	0.000	0.000
136	A	156	LEU	0	-0.006	-0.019	15.976	0.072	0.072	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.827	0.907	19.312	-15.735	-15.735	0.000	0.000	0.000	0.000
138	A	158	PRO	0	-0.069	-0.034	20.028	-0.654	-0.654	0.000	0.000	0.000	0.000
139	A	159	LEU	0	-0.023	-0.013	19.860	-0.363	-0.363	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.051	-0.032	23.101	-0.350	-0.350	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.953	-0.973	26.101	10.187	10.187	0.000	0.000	0.000	0.000
142	A	162	GLU	-1	-0.973	-0.988	29.846	8.987	8.987	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.889	-0.944	30.773	10.004	10.004	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.021	0.013	30.601	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	165	ILE	0	-0.031	-0.008	26.927	0.429	0.429	0.000	0.000	0.000	0.000
146	A	166	ILE	0	-0.006	0.009	25.471	0.603	0.603	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.867	-0.953	24.918	11.481	11.481	0.000	0.000	0.000	0.000
148	A	168	GLN	0	0.025	0.025	24.152	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	169	ASN	0	0.033	0.009	21.457	0.336	0.336	0.000	0.000	0.000	0.000
150	A	170	ALA	0	0.008	-0.007	20.517	0.854	0.854	0.000	0.000	0.000	0.000
151	A	171	LEU	0	-0.046	-0.016	21.144	0.353	0.353	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.857	-0.904	18.196	17.551	17.551	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.018	0.010	15.316	0.723	0.723	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.011	-0.014	16.709	0.830	0.830	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.064	-0.040	18.959	-0.292	-0.292	0.000	0.000	0.000	0.000
156	A	176	GLU	-1	-0.715	-0.799	12.305	26.070	26.070	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.053	-0.032	14.285	1.153	1.153	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.006	0.001	15.348	0.261	0.261	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.891	-0.951	15.574	17.090	17.090	0.000	0.000	0.000	0.000
160	A	180	TYR	0	-0.045	-0.048	10.766	1.000	1.000	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.027	-0.021	13.516	0.080	0.080	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.905	0.933	16.150	-14.383	-14.383	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.044	-0.003	11.889	1.276	1.276	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.034	-0.021	9.396	1.052	1.052	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.869	-0.910	14.594	14.882	14.882	0.000	0.000	0.000	0.000
166	A	186	PRO	0	0.013	0.025	14.551	-0.393	-0.393	0.000	0.000	0.000	0.000
167	A	187	ASP	-1	-0.794	-0.877	16.613	15.143	15.143	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.043	-0.016	18.075	-0.930	-0.930	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.011	-0.001	16.490	1.264	1.264	0.000	0.000	0.000	0.000
170	A	190	LEU	0	-0.013	-0.007	15.474	-1.086	-1.086	0.000	0.000	0.000	0.000
171	A	191	LEU	0	0.014	0.011	15.641	1.398	1.398	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.007	-0.009	16.060	-0.910	-0.910	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.041	0.026	17.288	0.844	0.844	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.045	0.023	18.834	-0.999	-0.999	0.000	0.000	0.000	0.000
175	A	195	GLY	0	-0.014	-0.008	22.049	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	196	PHE	0	0.018	0.007	25.066	0.154	0.154	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.012	0.014	19.258	-0.206	-0.206	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.856	0.904	19.976	-14.022	-14.022	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.826	-0.900	21.367	13.093	13.093	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.778	-0.868	24.666	11.387	11.387	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.019	0.004	18.292	-0.157	-0.157	0.000	0.000	0.000	0.000
182	A	202	SER	0	-0.015	0.000	21.780	0.074	0.074	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.800	0.872	22.889	-11.376	-11.376	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.821	0.914	22.979	-12.560	-12.560	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.056	0.018	19.107	-0.260	-0.260	0.000	0.000	0.000	0.000
186	A	206	ASN	0	-0.029	-0.020	22.298	-0.391	-0.391	0.000	0.000	0.000	0.000
187	A	207	ALA	0	-0.033	-0.021	25.131	-0.346	-0.346	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.016	0.011	21.446	-0.418	-0.418	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.015	-0.003	20.540	0.177	0.177	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.891	0.962	25.204	-11.226	-11.226	0.000	0.000	0.000	0.000
191	A	211	ASN	0	-0.042	-0.037	23.859	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.815	0.904	20.129	-15.211	-15.211	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.895	0.958	22.922	-12.626	-12.626	0.000	0.000	0.000	0.000
194	A	214	ILE	0	0.000	0.009	21.008	0.715	0.715	0.000	0.000	0.000	0.000
195	A	215	TYR	0	-0.040	-0.048	20.181	-0.668	-0.668	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.032	-0.023	20.523	0.563	0.563	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.761	-0.839	19.699	14.710	14.710	0.000	0.000	0.000	0.000
198	A	218	SER	0	-0.076	-0.055	20.886	0.130	0.130	0.000	0.000	0.000	0.000
199	A	219	VAL	0	-0.022	0.020	16.002	-0.467	-0.467	0.000	0.000	0.000	0.000
200	A	220	SER	0	-0.091	-0.068	19.061	-0.171	-0.171	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.051	-0.027	15.772	0.061	0.061	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.029	0.008	14.264	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	223	THR	0	-0.013	-0.008	10.893	0.948	0.948	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.790	0.844	1.880	-98.908	-102.215	12.872	-4.709	-4.855	0.072
205	A	225	ALA	0	-0.038	-0.028	8.923	-0.779	-0.779	0.000	0.000	0.000	0.000
206	A	226	GLY	0	0.044	0.027	12.441	-1.149	-1.149	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.001	-0.001	7.324	-0.786	-0.786	0.000	0.000	0.000	0.000
208	A	228	HIS	0	-0.048	-0.049	8.575	-3.043	-3.043	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.782	-0.876	12.510	15.409	15.409	0.000	0.000	0.000	0.000
210	A	230	VAL	0	0.007	-0.005	14.088	-1.082	-1.082	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.056	-0.032	9.828	-0.924	-0.924	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.806	0.902	13.580	-21.080	-21.080	0.000	0.000	0.000	0.000
213	A	233	ARG	1	0.829	0.901	17.526	-16.400	-16.400	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.833	-0.922	19.678	13.763	13.763	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.042	-0.016	18.612	-0.266	-0.266	0.000	0.000	0.000	0.000
216	A	236	ILE	0	-0.009	-0.005	15.277	0.204	0.204	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.828	-0.909	18.721	14.099	14.099	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.877	0.950	21.773	-11.979	-11.979	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.022	-0.019	18.555	-0.356	-0.356	0.000	0.000	0.000	0.000
220	A	240	MET	0	-0.006	-0.010	18.771	0.010	0.010	0.000	0.000	0.000	0.000
221	A	241	THR	0	0.037	0.008	21.482	-0.520	-0.520	0.000	0.000	0.000	0.000
222	A	242	ASP	-1	-0.837	-0.893	24.420	11.507	11.507	0.000	0.000	0.000	0.000
223	A	243	TYR	0	-0.090	-0.046	21.229	-0.481	-0.481	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.823	-0.909	24.238	11.344	11.344	0.000	0.000	0.000	0.000
225	A	245	ILE	0	0.013	0.003	26.134	-0.518	-0.518	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.065	-0.021	26.760	-0.392	-0.392	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.042	-0.026	24.813	-0.321	-0.321	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.063	0.024	28.416	-0.330	-0.330	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.022	-0.009	31.162	-0.359	-0.359	0.000	0.000	0.000	0.000
230	A	250	LYS	1	0.985	0.988	29.548	-10.528	-10.528	0.000	0.000	0.000	0.000
231	A	251	LYS	1	0.748	0.863	28.838	-10.743	-10.743	0.000	0.000	0.000	0.000
232	A	252	MET	0	0.046	0.039	33.596	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.928	-0.960	35.913	8.452	8.452	0.000	0.000	0.000	0.000
234	A	254	LYS	1	0.784	0.879	33.721	-9.141	-9.141	0.000	0.000	0.000	0.000
235	A	255	ALA	0	0.006	0.003	37.514	-0.174	-0.174	0.000	0.000	0.000	0.000
236	A	256	MET	0	-0.005	-0.008	39.198	-0.295	-0.295	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.965	-0.983	41.387	7.318	7.318	0.000	0.000	0.000	0.000
238	A	258	LEU	0	-0.027	-0.015	39.180	-0.185	-0.185	0.000	0.000	0.000	0.000
239	A	259	LEU	0	0.027	0.017	42.613	-0.173	-0.173	0.000	0.000	0.000	0.000
240	A	260	ALA	0	-0.030	-0.011	44.671	-0.200	-0.200	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.882	0.942	45.666	-6.705	-6.705	0.000	0.000	0.000	0.000
242	A	262	GLN	0	-0.046	-0.009	43.566	0.074	0.074	0.000	0.000	0.000	0.000
243	A	263	PRO	0	-0.046	-0.010	46.968	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.796	-0.904	45.597	6.902	6.902	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.068	-0.041	41.138	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	266	VAL	0	-0.030	-0.011	39.974	0.258	0.258	0.000	0.000	0.000	0.000
247	A	267	THR	0	-0.011	-0.006	41.152	-0.208	-0.208	0.000	0.000	0.000	0.000
248	A	268	TYR	0	0.001	-0.008	41.171	0.190	0.190	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.037	0.035	42.249	-0.197	-0.197	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.020	0.007	39.965	0.105	0.105	0.000	0.000	0.000	0.000
251	A	271	GLU	-1	-0.775	-0.892	41.808	7.025	7.025	0.000	0.000	0.000	0.000
252	A	272	GLN	0	0.013	0.013	43.737	0.047	0.047	0.000	0.000	0.000	0.000
253	A	273	VAL	0	0.035	0.010	37.285	0.077	0.077	0.000	0.000	0.000	0.000
254	A	274	LYS	1	0.840	0.903	39.101	-6.995	-6.995	0.000	0.000	0.000	0.000
255	A	275	ASN	0	0.007	-0.001	40.409	0.045	0.045	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.008	-0.006	39.038	0.016	0.016	0.000	0.000	0.000	0.000
257	A	277	ILE	0	-0.026	-0.007	35.278	0.172	0.172	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.940	-0.958	37.325	7.623	7.623	0.000	0.000	0.000	0.000
259	A	279	MET	0	-0.088	-0.043	39.920	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	280	GLY	0	0.009	0.002	36.093	0.036	0.036	0.000	0.000	0.000	0.000
261	A	281	ALA	0	-0.023	-0.001	35.995	0.194	0.194	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.004	0.001	33.290	0.017	0.017	0.000	0.000	0.000	0.000
263	A	283	GLU	-1	-0.857	-0.900	32.470	9.318	9.318	0.000	0.000	0.000	0.000
264	A	284	THR	0	-0.060	-0.046	30.184	0.329	0.329	0.000	0.000	0.000	0.000
265	A	285	VAL	0	-0.025	-0.008	31.354	-0.370	-0.370	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.013	0.017	31.908	0.296	0.296	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.028	0.000	32.301	-0.347	-0.347	0.000	0.000	0.000	0.000
268	A	288	ILE	0	-0.032	-0.005	33.740	0.225	0.225	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.781	-0.882	32.892	9.128	9.128	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.748	-0.856	34.270	8.144	8.144	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.028	0.018	36.982	-0.096	-0.096	0.000	0.000	0.000	0.000
272	A	292	LEU	0	0.002	-0.006	31.079	0.052	0.052	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.048	-0.031	33.882	0.166	0.166	0.000	0.000	0.000	0.000
274	A	294	SER	0	-0.086	-0.071	36.137	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.780	-0.879	38.093	7.877	7.877	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.899	-0.957	40.333	7.010	7.010	0.000	0.000	0.000	0.000
277	A	297	GLN	0	-0.037	-0.015	39.352	0.145	0.145	0.000	0.000	0.000	0.000
278	A	298	GLU	-1	-0.931	-0.954	40.227	7.108	7.108	0.000	0.000	0.000	0.000
279	A	299	ARG	1	0.819	0.906	32.345	-8.907	-8.907	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.023	0.011	34.406	0.189	0.189	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.064	-0.042	35.540	0.081	0.081	0.000	0.000	0.000	0.000
282	A	302	ILE	0	0.018	-0.006	34.649	0.100	0.100	0.000	0.000	0.000	0.000
283	A	303	GLU	-1	-0.834	-0.896	30.754	9.582	9.582	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.918	0.954	31.288	-8.486	-8.486	0.000	0.000	0.000	0.000
285	A	305	MET	0	-0.064	-0.028	32.424	0.037	0.037	0.000	0.000	0.000	0.000
286	A	306	LEU	0	-0.001	0.002	29.752	0.070	0.070	0.000	0.000	0.000	0.000
287	A	307	GLU	-1	-0.873	-0.936	27.692	10.359	10.359	0.000	0.000	0.000	0.000
288	A	308	ASP	-1	-0.844	-0.907	28.910	8.926	8.926	0.000	0.000	0.000	0.000
289	A	309	ILE	0	0.009	0.011	30.069	-0.069	-0.069	0.000	0.000	0.000	0.000
290	A	310	GLU	-1	-0.842	-0.904	24.515	11.874	11.874	0.000	0.000	0.000	0.000
291	A	311	ASN	0	-0.108	-0.069	26.747	0.272	0.272	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.776	0.897	28.125	-9.058	-9.058	0.000	0.000	0.000	0.000
293	A	313	ARG	1	0.920	0.957	25.444	-11.257	-11.257	0.000	0.000	0.000	0.000
294	A	314	GLY	0	0.023	0.016	27.964	-0.071	-0.071	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.812	-0.894	25.940	11.429	11.429	0.000	0.000	0.000	0.000
296	A	316	VAL	0	0.004	-0.014	27.020	-0.520	-0.520	0.000	0.000	0.000	0.000
297	A	317	ILE	0	-0.049	-0.011	27.085	0.358	0.358	0.000	0.000	0.000	0.000
298	A	318	LEU	0	0.027	0.006	27.990	-0.511	-0.511	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.050	-0.026	30.120	0.138	0.138	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.063	0.029	29.975	-0.316	-0.316	0.000	0.000	0.000	0.000
301	A	321	LYS	1	0.821	0.871	32.935	-8.648	-8.648	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.936	-0.965	31.023	9.741	9.741	0.000	0.000	0.000	0.000
303	A	323	SER	0	-0.042	-0.017	32.810	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	324	PRO	0	-0.019	-0.028	34.071	-0.232	-0.232	0.000	0.000	0.000	0.000
305	A	325	ILE	0	0.031	0.016	35.658	-0.187	-0.187	0.000	0.000	0.000	0.000
306	A	326	TYR	0	-0.055	-0.028	36.664	-0.290	-0.290	0.000	0.000	0.000	0.000
307	A	327	PHE	0	0.003	-0.019	38.077	-0.162	-0.162	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.910	-0.952	40.656	7.506	7.506	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.011	-0.002	36.097	-0.158	-0.158	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.822	0.912	40.273	-7.816	-7.816	0.000	0.000	0.000	0.000
311	A	331	ASN	0	-0.046	-0.011	42.139	-0.247	-0.247	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.033	0.001	42.374	-0.168	-0.168	0.000	0.000	0.000	0.000
313	A	333	THR	0	-0.062	-0.055	43.035	0.113	0.113	0.000	0.000	0.000	0.000
314	A	334	GLY	0	0.068	0.031	40.239	0.010	0.010	0.000	0.000	0.000	0.000
315	A	335	ILE	0	-0.015	-0.006	36.124	0.259	0.259	0.000	0.000	0.000	0.000
316	A	336	LEU	0	-0.015	-0.011	37.362	-0.272	-0.272	0.000	0.000	0.000	0.000
317	A	337	ALA	0	0.027	0.017	36.441	0.283	0.283	0.000	0.000	0.000	0.000
318	A	338	ILE	0	-0.008	0.004	34.807	-0.284	-0.284	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.045	-0.024	36.476	0.150	0.150	0.000	0.000	0.000	0.000
320	A	340	ARG	1	0.795	0.887	31.012	-9.259	-9.259	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.027	-0.022	37.846	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	342	ARG	1	0.923	0.964	41.574	-6.288	-6.288	0.000	0.000	0.000	0.000
323	A	343	ILE	0	0.042	0.015	42.070	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.046	-0.004	45.269	-0.145	-0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)