FMO DATABASE

FMODB ID: JQJJ9

Calculation Name: 4ZV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZV6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3375585.064814
FMO2-HF: Nuclear repulsion	3270480.427113
FMO2-HF: Total energy	-105104.637701
FMO2-MP2: Total energy	-105417.546724

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:12:ASP)

Summations of interaction energy for fragment #1(A:12: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.
-18.062	-9.237	5.805	-6.334	-8.296	0.059

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.890 / q_NPA : -0.971

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	14	GLU	-1	-0.855	-0.935	2.857	36.893	41.048	0.616	-2.014	-2.757	0.016
4	A	15	LYS	1	0.850	0.927	2.434	-90.059	-85.827	5.190	-4.229	-5.193	0.043
5	A	16	VAL	0	0.038	0.023	3.880	-8.522	-8.178	0.000	-0.082	-0.262	0.000
6	A	17	GLU	-1	-0.878	-0.938	6.193	24.945	24.945	0.000	0.000	0.000	0.000
7	A	18	MET	0	-0.075	-0.032	7.725	-3.248	-3.248	0.000	0.000	0.000	0.000
8	A	19	TYR	0	0.000	-0.017	6.558	-2.938	-2.938	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.066	0.025	9.939	-2.650	-2.650	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.900	0.965	11.423	-27.898	-27.898	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.035	-0.032	11.392	-2.375	-2.375	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.025	0.000	14.145	-1.198	-1.198	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.091	-0.056	16.369	-1.155	-1.155	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.856	-0.912	17.521	15.653	15.653	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.847	-0.926	19.440	12.911	12.911	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.082	-0.056	20.312	-0.634	-0.634	0.000	0.000	0.000	0.000
17	A	28	THR	0	0.015	-0.026	20.630	0.520	0.520	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.046	-0.036	18.928	0.239	0.239	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.058	-0.013	15.350	0.762	0.762	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.851	0.938	15.828	-12.420	-12.420	0.000	0.000	0.000	0.000
21	A	32	PHE	0	0.023	0.005	16.702	0.578	0.578	0.000	0.000	0.000	0.000
22	A	33	ASN	0	-0.023	-0.024	14.642	0.029	0.029	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.021	0.004	12.121	1.460	1.460	0.000	0.000	0.000	0.000
24	A	35	ALA	0	0.044	0.015	12.097	1.198	1.198	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.033	-0.013	13.512	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.024	-0.010	8.987	0.192	0.192	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.017	0.000	8.207	1.485	1.485	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.008	0.013	9.713	0.135	0.135	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.861	0.933	10.063	-19.035	-19.035	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.070	-0.030	4.382	0.597	0.691	-0.001	-0.009	-0.084	0.000
31	A	42	GLY	0	0.005	0.000	7.006	0.113	0.113	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.861	-0.921	5.958	30.441	30.441	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.811	-0.917	8.074	22.086	22.086	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.871	0.924	8.761	-27.170	-27.170	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.004	0.003	10.134	-0.665	-0.665	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.004	0.002	11.925	-1.146	-1.146	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.890	-0.956	15.043	14.645	14.645	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.007	-0.010	13.938	-0.805	-0.805	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.013	0.005	13.066	-0.657	-0.657	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.010	-0.003	17.004	-0.872	-0.872	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.872	0.945	19.713	-13.838	-13.838	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.058	0.019	18.913	-0.570	-0.570	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.047	-0.008	20.782	-0.460	-0.460	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.835	0.906	23.088	-12.485	-12.485	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.796	-0.855	22.749	12.773	12.773	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.836	-0.920	24.898	11.452	11.452	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.850	-0.915	24.734	11.316	11.316	0.000	0.000	0.000	0.000
48	A	59	TRP	0	0.081	0.018	25.177	0.581	0.581	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.018	0.006	21.931	0.243	0.243	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.013	0.026	19.731	0.649	0.649	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.799	0.882	20.736	-10.252	-10.252	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.052	-0.029	22.210	0.172	0.172	0.000	0.000	0.000	0.000
53	A	64	SER	0	-0.052	-0.066	18.070	0.198	0.198	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.006	0.015	17.610	0.735	0.735	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.023	0.002	18.288	0.260	0.260	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.935	0.971	17.943	-14.535	-14.535	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.006	-0.004	14.017	0.169	0.169	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.002	-0.003	14.902	0.505	0.505	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.001	0.001	17.050	-0.186	-0.186	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-1.035	-1.029	14.369	15.933	15.933	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.032	0.003	11.408	0.124	0.124	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.006	0.009	13.872	0.015	0.015	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.818	-0.882	15.691	14.950	14.950	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.852	-0.950	17.633	11.744	11.744	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.874	0.929	15.084	-16.384	-16.384	0.000	0.000	0.000	0.000
66	A	77	ALA	0	-0.047	-0.023	19.055	-0.279	-0.279	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.012	0.007	21.063	-0.381	-0.381	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.928	-0.970	24.455	9.920	9.920	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.024	-0.018	22.703	-0.332	-0.332	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.021	0.006	21.084	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.001	0.006	25.193	-0.373	-0.373	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.872	0.929	28.303	-9.929	-9.929	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.051	0.035	25.930	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.014	-0.002	27.972	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.873	0.924	30.375	-9.060	-9.060	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.806	-0.858	28.750	10.130	10.130	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.896	-0.944	31.504	8.971	8.971	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.843	-0.923	30.242	9.711	9.711	0.000	0.000	0.000	0.000
79	A	90	SER	0	0.015	-0.005	31.252	0.205	0.205	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.055	-0.032	27.881	0.124	0.124	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.043	-0.010	25.947	0.339	0.339	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.795	0.878	26.953	-8.492	-8.492	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.032	-0.019	26.117	0.044	0.044	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.051	-0.034	22.640	0.174	0.174	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.025	0.017	24.050	0.332	0.332	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.004	-0.011	25.661	0.050	0.050	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.046	-0.020	21.874	0.099	0.099	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.015	-0.010	21.332	0.158	0.158	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.008	-0.006	22.506	0.155	0.155	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.001	0.001	25.021	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.863	0.944	18.224	-13.916	-13.916	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.039	-0.010	20.105	0.141	0.141	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.031	0.018	22.329	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.836	-0.909	25.189	10.190	10.190	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.859	-0.945	26.994	8.654	8.654	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.827	0.916	25.352	-10.939	-10.939	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.023	-0.019	28.087	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.023	0.020	30.184	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.886	-0.963	33.484	7.414	7.414	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.084	-0.046	32.038	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.039	0.020	29.547	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.030	0.016	33.605	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.838	0.920	36.689	-7.952	-7.952	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.039	0.031	33.892	-0.135	-0.135	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.029	-0.014	35.886	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.889	0.934	38.294	-7.101	-7.101	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.777	-0.842	35.616	8.315	8.315	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.885	-0.953	38.408	7.386	7.386	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.856	-0.934	34.676	8.568	8.568	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.061	0.018	37.043	0.099	0.099	0.000	0.000	0.000	0.000
111	A	122	ARG	1	0.906	0.958	29.045	-9.719	-9.719	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.036	-0.007	32.005	0.190	0.190	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.808	0.877	33.581	-7.257	-7.257	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.951	0.981	32.760	-8.716	-8.716	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.030	-0.021	28.038	0.030	0.030	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.010	0.022	30.986	0.188	0.188	0.000	0.000	0.000	0.000
117	A	128	ALA	0	0.006	-0.002	32.897	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	GLY	0	-0.033	-0.023	31.790	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.009	0.006	29.090	0.101	0.101	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.011	-0.014	30.055	0.004	0.004	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.028	-0.016	33.178	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.962	-0.988	27.959	9.822	9.822	0.000	0.000	0.000	0.000
123	A	134	ILE	0	-0.021	0.000	28.705	0.050	0.050	0.000	0.000	0.000	0.000
124	A	135	GLY	0	0.001	0.009	30.703	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.780	-0.866	34.083	7.857	7.857	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.845	-0.942	35.788	7.001	7.001	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.873	0.925	34.832	-8.206	-8.206	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.056	-0.029	36.764	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.001	0.002	38.888	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.882	-0.958	41.915	6.252	6.252	0.000	0.000	0.000	0.000
131	A	142	PRO	0	-0.078	-0.045	40.552	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.031	0.014	37.324	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.031	0.018	41.423	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.835	0.922	44.461	-6.638	-6.638	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.042	0.027	41.380	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.013	0.002	43.358	0.029	0.029	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.893	0.925	45.273	-6.083	-6.083	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.781	-0.823	42.555	7.054	7.054	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.881	-0.933	45.043	6.641	6.641	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.843	-0.934	41.140	7.382	7.382	0.000	0.000	0.000	0.000
141	A	152	PRO	0	0.060	0.025	43.140	0.052	0.052	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.014	-0.008	38.004	0.099	0.099	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.035	-0.007	38.386	0.181	0.181	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.808	0.887	39.785	-6.470	-6.470	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.066	-0.022	37.147	0.008	0.008	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.047	-0.030	35.953	0.073	0.073	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.030	0.016	37.501	0.110	0.110	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.051	0.027	39.637	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.037	-0.008	36.347	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.025	-0.008	35.824	0.058	0.058	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.034	0.008	36.875	0.012	0.012	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.005	0.005	40.050	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.720	0.854	31.220	-9.136	-9.136	0.000	0.000	0.000	0.000
154	A	165	ILE	0	0.039	0.026	36.367	0.048	0.048	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.025	-0.002	37.956	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.819	-0.899	41.165	6.547	6.547	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.833	-0.930	43.494	5.992	5.992	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.876	0.938	43.732	-6.737	-6.737	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.027	-0.019	44.253	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	171	VAL	0	0.003	0.006	46.362	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.878	-0.960	48.956	5.521	5.521	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.063	-0.037	47.866	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.029	0.019	44.043	0.027	0.027	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.012	-0.009	48.125	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.908	0.945	51.570	-5.636	-5.636	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.041	0.038	47.428	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.030	-0.010	49.090	0.039	0.039	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.847	0.903	50.892	-5.478	-5.478	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.799	-0.872	48.651	6.245	6.245	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.920	-0.956	50.449	5.973	5.973	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.831	-0.914	45.581	6.711	6.711	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.040	0.007	47.703	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	TYR	0	-0.038	-0.035	40.007	0.173	0.173	0.000	0.000	0.000	0.000
174	A	185	VAL	0	-0.014	0.004	43.493	0.105	0.105	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.814	0.926	44.772	-5.961	-5.961	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.917	0.933	39.487	-7.259	-7.259	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.056	-0.022	41.051	0.057	0.057	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.032	0.004	42.589	0.059	0.059	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.017	0.009	45.357	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	191	TYR	0	-0.049	-0.029	37.029	0.024	0.024	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.025	-0.015	41.679	0.044	0.044	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.013	0.005	42.614	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.003	-0.008	45.129	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.810	0.901	36.310	-7.886	-7.886	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.024	0.012	42.379	0.045	0.045	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.008	-0.004	44.203	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.756	-0.852	47.047	5.781	5.781	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.822	-0.929	49.832	5.793	5.793	0.000	0.000	0.000	0.000
189	A	200	ARG	1	0.735	0.860	51.435	-5.866	-5.866	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.018	-0.009	50.409	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.023	-0.008	52.418	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.843	-0.944	54.456	5.101	5.101	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.050	-0.036	53.597	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	205	LEU	0	0.036	0.016	49.223	0.021	0.021	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.009	0.016	53.152	0.003	0.003	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.835	0.918	56.241	-5.203	-5.203	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.050	0.042	51.765	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.005	-0.005	52.515	0.069	0.069	0.000	0.000	0.000	0.000
199	A	210	LYS	1	0.846	0.913	54.513	-5.066	-5.066	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.785	-0.871	52.128	5.821	5.821	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.915	-0.957	53.389	5.630	5.630	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.841	-0.921	48.123	6.468	6.468	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.860	-0.950	48.221	6.247	6.247	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.034	-0.032	44.563	0.139	0.139	0.000	0.000	0.000	0.000
205	A	216	VAL	0	-0.072	-0.025	46.240	0.110	0.110	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.798	0.909	48.461	-5.772	-5.772	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.015	-0.002	43.795	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.012	-0.013	44.452	0.035	0.035	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.028	0.021	46.013	0.024	0.024	0.000	0.000	0.000	0.000
210	A	221	ALA	0	0.019	0.012	49.303	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	222	GLN	0	-0.038	-0.029	41.101	0.013	0.013	0.000	0.000	0.000	0.000
212	A	223	ALA	0	-0.048	-0.019	46.109	0.022	0.022	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.014	-0.003	47.001	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.007	0.001	48.523	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	226	LYS	1	0.792	0.900	40.715	-7.162	-7.162	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.019	0.018	46.589	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.014	0.010	49.266	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.755	-0.846	51.483	5.294	5.294	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.836	-0.945	54.749	5.139	5.139	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.709	0.829	56.959	-5.345	-5.345	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.043	0.026	54.772	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	233	VAL	0	0.040	0.024	56.809	0.015	0.015	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.876	-0.950	58.217	4.925	4.925	0.000	0.000	0.000	0.000
224	A	235	PRO	0	-0.044	-0.024	57.574	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	236	LEU	0	0.054	0.015	52.541	0.037	0.037	0.000	0.000	0.000	0.000
226	A	237	ILE	0	-0.025	-0.005	56.401	0.035	0.035	0.000	0.000	0.000	0.000
227	A	238	LYS	1	0.872	0.934	58.979	-4.865	-4.865	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.063	0.052	54.433	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.014	0.007	54.585	0.083	0.083	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.789	0.875	56.605	-4.994	-4.994	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.752	-0.863	53.721	5.673	5.673	0.000	0.000	0.000	0.000
232	A	243	GLU	-1	-0.895	-0.946	55.620	5.566	5.566	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.782	-0.891	49.215	6.358	6.358	0.000	0.000	0.000	0.000
234	A	245	ARG	1	0.932	0.944	47.453	-6.373	-6.373	0.000	0.000	0.000	0.000
235	A	246	TYR	0	-0.026	-0.020	44.630	0.040	0.040	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.031	0.035	47.860	0.050	0.050	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.803	0.919	50.093	-5.762	-5.762	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.020	-0.032	46.768	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.044	-0.010	46.354	0.086	0.086	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.042	0.032	48.112	0.005	0.005	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.007	-0.010	50.991	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.886	0.935	42.971	-6.777	-6.777	0.000	0.000	0.000	0.000
243	A	254	ALA	0	-0.009	-0.008	48.644	0.010	0.010	0.000	0.000	0.000	0.000
244	A	255	LEU	0	-0.001	-0.007	49.831	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.010	0.019	50.933	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.855	0.924	43.367	-6.746	-6.746	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.026	0.026	49.427	0.018	0.018	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.039	0.029	52.690	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.030	0.011	54.434	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.918	-0.982	57.904	4.822	4.822	0.000	0.000	0.000	0.000
251	A	262	ARG	1	1.021	1.025	60.929	-5.023	-5.023	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.010	-0.001	56.340	-0.064	-0.064	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.892	0.960	59.558	-5.050	-5.050	0.000	0.000	0.000	0.000
254	A	265	ALA	0	0.065	0.044	60.759	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.034	-0.028	61.133	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	267	MET	0	-0.044	-0.024	57.756	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.875	-0.931	61.469	4.746	4.746	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.986	1.008	64.738	-4.699	-4.699	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.094	-0.033	60.229	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.010	-0.010	63.008	0.014	0.014	0.000	0.000	0.000	0.000
261	A	272	GLU	-1	-0.986	-0.968	64.317	4.489	4.489	0.000	0.000	0.000	0.000
262	A	273	THR	0	-0.071	-0.101	67.724	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	274	GLY	0	0.018	0.084	64.396	0.003	0.003	0.000	0.000	0.000	0.000
264	A	275	THR	0	-0.012	-0.027	64.149	0.024	0.024	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.004	-0.010	60.824	0.059	0.059	0.000	0.000	0.000	0.000
266	A	277	PHE	0	-0.041	-0.032	51.749	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	278	ALA	0	0.096	0.032	57.392	0.024	0.024	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.982	1.015	58.904	-5.001	-5.001	0.000	0.000	0.000	0.000
269	A	280	LYS	1	0.906	0.947	56.341	-5.405	-5.405	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.028	0.014	54.355	0.039	0.039	0.000	0.000	0.000	0.000
271	A	282	ALA	0	0.002	0.001	56.095	0.035	0.035	0.000	0.000	0.000	0.000
272	A	283	VAL	0	-0.012	-0.006	58.532	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	284	ASN	0	-0.025	-0.015	54.113	0.112	0.112	0.000	0.000	0.000	0.000
274	A	285	TYR	0	0.040	0.031	53.895	0.072	0.072	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.018	-0.001	55.906	0.016	0.016	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.954	-0.973	56.582	5.393	5.393	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.151	-0.070	52.088	0.071	0.071	0.000	0.000	0.000	0.000
278	A	289	HIS	0	0.018	-0.003	54.396	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)