FMO DATABASE

FMODB ID: 3JYYL

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	OptHSide
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	-3378181.005601
FMO2-HF: Nuclear repulsion	3273074.387779
FMO2-HF: Total energy	-105106.617822
FMO2-MP2: Total energy	-105419.518741

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.
-42.066	-34.737	13.116	-9.046	-11.396	0.102

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 : -0.867 / q_NPA : -0.961

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	-0.873	-0.944	2.654	38.267	42.692	1.305	-2.450	-3.279	0.022
4	A	15	LYS	1	0.839	0.922	2.215	-112.909	-110.457	11.811	-6.476	-7.786	0.080
5	A	16	VAL	0	0.015	0.017	3.812	-9.569	-9.221	0.001	-0.108	-0.241	0.000
6	A	17	GLU	-1	-0.878	-0.937	6.386	24.089	24.089	0.000	0.000	0.000	0.000
7	A	18	MET	0	-0.071	-0.023	7.463	-3.590	-3.590	0.000	0.000	0.000	0.000
8	A	19	TYR	0	-0.002	-0.018	6.459	-3.083	-3.083	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.065	0.025	10.192	-2.894	-2.894	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.909	0.963	11.471	-27.790	-27.790	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.035	-0.028	12.680	-1.477	-1.477	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.010	0.005	14.229	-1.311	-1.311	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.067	-0.036	16.607	-1.432	-1.432	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.848	-0.920	17.663	16.168	16.168	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.846	-0.924	19.678	12.847	12.847	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.090	-0.049	20.473	-0.728	-0.728	0.000	0.000	0.000	0.000
17	A	28	THR	0	0.032	-0.019	20.836	0.632	0.632	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.042	-0.035	19.200	0.283	0.283	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.061	-0.016	15.537	0.803	0.803	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.829	0.912	16.026	-12.463	-12.463	0.000	0.000	0.000	0.000
21	A	32	PHE	0	0.023	0.007	16.896	0.598	0.598	0.000	0.000	0.000	0.000
22	A	33	ASN	0	-0.032	-0.032	14.832	0.136	0.136	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.018	0.008	12.303	1.438	1.438	0.000	0.000	0.000	0.000
24	A	35	ALA	0	0.044	0.013	12.274	1.199	1.199	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.047	-0.021	13.933	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.021	-0.007	9.146	0.159	0.159	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.016	0.001	8.031	1.436	1.436	0.000	0.000	0.000	0.000
28	A	39	GLY	0	-0.004	0.008	9.726	0.080	0.080	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.796	0.888	10.226	-18.636	-18.636	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.063	-0.028	4.286	0.522	0.626	-0.001	-0.012	-0.090	0.000
31	A	42	GLY	0	0.015	0.010	7.005	0.059	0.059	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.865	-0.926	5.994	31.310	31.310	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.813	-0.931	8.109	22.000	22.000	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.892	0.945	8.237	-28.383	-28.383	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.002	0.002	10.108	-0.662	-0.662	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.013	-0.001	11.965	-1.161	-1.161	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.842	-0.918	15.081	14.865	14.865	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.016	-0.012	13.878	-0.823	-0.823	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.009	0.004	13.201	-0.684	-0.684	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.008	0.001	17.035	-0.900	-0.900	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.822	0.912	19.747	-14.721	-14.721	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.083	0.034	18.868	-0.621	-0.621	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.038	0.000	20.808	-0.471	-0.471	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.817	0.894	23.114	-12.706	-12.706	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.782	-0.849	22.666	13.050	13.050	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.857	-0.925	25.078	11.407	11.407	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.856	-0.904	24.913	11.357	11.357	0.000	0.000	0.000	0.000
48	A	59	TRP	0	0.082	0.016	25.364	0.544	0.544	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.018	0.008	22.089	0.261	0.261	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.003	0.010	19.835	0.628	0.628	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.756	0.854	20.749	-10.165	-10.165	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.046	-0.026	22.194	0.208	0.208	0.000	0.000	0.000	0.000
53	A	64	SER	0	-0.029	-0.040	18.038	0.209	0.209	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.006	0.017	17.627	0.735	0.735	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.029	0.007	18.307	0.270	0.270	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.915	0.953	17.784	-14.525	-14.525	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.016	-0.007	14.103	0.162	0.162	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.004	-0.001	14.919	0.523	0.523	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.001	0.002	17.072	-0.181	-0.181	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.936	-0.974	14.322	15.931	15.931	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.025	0.005	11.458	0.114	0.114	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.012	0.015	13.894	0.011	0.011	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.816	-0.879	15.678	15.156	15.156	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.822	-0.922	17.665	11.824	11.824	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.838	0.897	14.869	-16.669	-16.669	0.000	0.000	0.000	0.000
66	A	77	ALA	0	-0.053	-0.028	19.068	-0.274	-0.274	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.005	0.007	21.097	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.864	-0.934	24.487	9.942	9.942	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.029	-0.022	22.939	-0.315	-0.315	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.026	0.014	21.163	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.033	0.016	25.220	-0.393	-0.393	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.897	0.950	28.332	-9.983	-9.983	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.068	0.037	25.937	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.023	-0.001	27.996	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.800	0.888	30.396	-9.339	-9.339	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.799	-0.862	28.713	10.142	10.142	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.844	-0.906	31.524	9.205	9.205	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.827	-0.914	29.992	9.793	9.793	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.020	-0.043	31.264	0.203	0.203	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.020	-0.016	27.965	0.069	0.069	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.036	-0.015	25.701	0.341	0.341	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.794	0.884	26.967	-8.475	-8.475	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.030	-0.018	26.188	0.060	0.060	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.050	-0.034	22.660	0.186	0.186	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.019	0.010	24.062	0.334	0.334	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.001	-0.010	25.677	0.052	0.052	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.039	-0.021	21.422	0.135	0.135	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.015	-0.009	21.369	0.160	0.160	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.006	-0.006	22.523	0.153	0.153	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.004	0.000	25.040	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.815	0.924	17.748	-14.451	-14.451	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.042	-0.010	20.166	0.140	0.140	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.029	0.018	22.349	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.816	-0.880	25.175	10.231	10.231	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.858	-0.945	27.020	8.691	8.691	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.740	0.830	25.172	-11.099	-11.099	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.027	-0.023	28.109	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.006	0.014	30.210	-0.165	-0.165	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.834	-0.935	33.507	7.428	7.428	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.041	-0.026	31.930	-0.179	-0.179	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.027	0.019	29.566	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.021	0.008	33.625	-0.157	-0.157	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.744	0.869	36.855	-7.915	-7.915	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.045	0.035	33.917	-0.133	-0.133	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.039	-0.017	35.903	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.901	0.938	38.308	-7.077	-7.077	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.776	-0.846	35.478	8.339	8.339	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.882	-0.940	38.421	7.483	7.483	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.787	-0.875	34.367	8.674	8.674	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.066	0.016	37.050	0.116	0.116	0.000	0.000	0.000	0.000
111	A	122	ARG	1	0.828	0.916	29.783	-9.507	-9.507	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.044	-0.011	31.989	0.180	0.180	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.759	0.858	33.589	-7.209	-7.209	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.944	0.979	32.322	-8.700	-8.700	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.036	-0.019	27.903	0.040	0.040	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.013	0.019	30.995	0.187	0.187	0.000	0.000	0.000	0.000
117	A	128	ALA	0	0.000	-0.005	32.908	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	129	GLY	0	-0.022	-0.018	31.795	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.014	0.008	29.036	0.101	0.101	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.021	-0.019	30.066	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.017	-0.009	33.192	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.877	-0.920	27.655	9.557	9.557	0.000	0.000	0.000	0.000
123	A	134	ILE	0	-0.028	-0.006	28.815	0.048	0.048	0.000	0.000	0.000	0.000
124	A	135	GLY	0	0.007	0.012	30.719	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.796	-0.879	34.101	7.863	7.863	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.807	-0.913	35.808	6.951	6.951	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.895	0.941	35.002	-8.196	-8.196	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.053	-0.026	36.766	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.006	0.002	38.905	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.807	-0.913	41.930	6.239	6.239	0.000	0.000	0.000	0.000
131	A	142	PRO	0	-0.040	-0.014	40.569	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.033	0.019	37.251	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.021	0.008	41.435	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.714	0.844	44.542	-6.570	-6.570	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.048	0.028	41.343	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.021	0.004	43.367	0.026	0.026	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.886	0.924	45.279	-6.070	-6.070	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.795	-0.857	42.398	7.055	7.055	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.841	-0.912	44.653	6.717	6.717	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.822	-0.916	40.928	7.421	7.421	0.000	0.000	0.000	0.000
141	A	152	PRO	0	0.061	0.024	43.141	0.065	0.065	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.022	-0.017	38.008	0.118	0.118	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.051	-0.017	38.346	0.180	0.180	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.762	0.883	39.787	-6.415	-6.415	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.063	-0.027	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.035	-0.020	35.893	0.068	0.068	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.029	0.016	37.504	0.107	0.107	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.041	0.022	39.642	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.032	-0.021	36.427	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.004	0.004	35.863	0.052	0.052	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.033	0.008	36.881	0.003	0.003	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.014	0.015	40.031	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.719	0.846	30.641	-9.282	-9.282	0.000	0.000	0.000	0.000
154	A	165	ILE	0	0.015	0.005	36.376	0.036	0.036	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.056	-0.017	37.965	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.782	-0.859	41.173	6.563	6.563	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.797	-0.895	43.506	5.968	5.968	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.822	0.877	43.706	-6.755	-6.755	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.027	-0.018	44.271	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.004	0.004	46.371	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.871	-0.941	48.963	5.511	5.511	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.066	-0.040	47.866	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.032	0.024	43.959	0.025	0.025	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.002	-0.009	48.128	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.893	0.941	51.572	-5.662	-5.662	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.043	0.039	47.418	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.026	-0.007	48.946	0.039	0.039	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.845	0.903	50.889	-5.461	-5.461	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.804	-0.878	48.514	6.234	6.234	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.847	-0.914	50.011	6.041	6.041	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.862	-0.937	45.739	6.703	6.703	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.059	0.023	47.694	0.004	0.004	0.000	0.000	0.000	0.000
173	A	184	TYR	0	-0.022	-0.029	39.670	0.095	0.095	0.000	0.000	0.000	0.000
174	A	185	VAL	0	-0.002	0.009	43.487	0.100	0.100	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.746	0.868	44.767	-5.903	-5.903	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.905	0.945	39.288	-7.290	-7.290	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.047	-0.024	41.084	0.055	0.055	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.026	0.001	42.585	0.058	0.058	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.015	0.006	45.355	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	191	TYR	0	-0.048	-0.027	37.391	0.011	0.011	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.017	-0.011	41.668	0.043	0.043	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.017	0.004	42.613	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.009	-0.006	45.126	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.752	0.867	37.559	-7.621	-7.621	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.029	0.000	42.378	0.046	0.046	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.001	0.002	44.206	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.747	-0.841	47.048	5.782	5.782	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.829	-0.932	49.835	5.738	5.738	0.000	0.000	0.000	0.000
189	A	200	ARG	1	0.683	0.791	51.429	-5.883	-5.883	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.017	-0.011	50.402	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.037	-0.011	52.418	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.812	-0.921	54.453	5.109	5.109	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.004	-0.006	53.602	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	205	LEU	0	0.036	0.023	49.192	0.020	0.020	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.015	0.009	53.147	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.751	0.863	56.233	-5.223	-5.223	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.055	0.048	51.790	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.014	0.001	52.517	0.069	0.069	0.000	0.000	0.000	0.000
199	A	210	LYS	1	0.847	0.907	54.502	-5.070	-5.070	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.784	-0.858	52.490	5.806	5.806	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.865	-0.928	53.385	5.649	5.649	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.809	-0.897	47.947	6.476	6.476	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.855	-0.943	48.007	6.307	6.307	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.080	-0.061	44.500	0.211	0.211	0.000	0.000	0.000	0.000
205	A	216	VAL	0	-0.040	-0.018	46.227	0.102	0.102	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.744	0.864	48.449	-5.727	-5.727	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.028	-0.008	44.128	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.012	-0.015	44.496	0.035	0.035	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.037	0.023	46.002	0.024	0.024	0.000	0.000	0.000	0.000
210	A	221	ALA	0	0.024	0.013	49.329	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	222	GLN	0	-0.012	-0.012	41.172	0.043	0.043	0.000	0.000	0.000	0.000
212	A	223	ALA	0	-0.038	-0.017	46.097	0.021	0.021	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.005	-0.007	46.994	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.005	0.003	48.512	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	226	LYS	1	0.748	0.881	40.613	-7.152	-7.152	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.023	0.014	46.583	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.018	0.021	49.263	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.761	-0.852	51.478	5.278	5.278	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.794	-0.905	54.745	5.103	5.103	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.729	0.840	56.857	-5.361	-5.361	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.034	0.020	54.734	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	233	VAL	0	0.045	0.027	56.801	0.014	0.014	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.821	-0.913	58.206	4.912	4.912	0.000	0.000	0.000	0.000
224	A	235	PRO	0	-0.034	-0.024	57.582	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	236	LEU	0	0.053	0.020	52.513	0.037	0.037	0.000	0.000	0.000	0.000
226	A	237	ILE	0	-0.026	-0.011	56.388	0.030	0.030	0.000	0.000	0.000	0.000
227	A	238	LYS	1	0.891	0.944	58.963	-4.829	-4.829	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.059	0.049	54.453	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.010	0.010	54.508	0.085	0.085	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.799	0.882	56.586	-4.995	-4.995	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.751	-0.845	54.186	5.645	5.645	0.000	0.000	0.000	0.000
232	A	243	GLU	-1	-0.832	-0.897	55.038	5.598	5.598	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.744	-0.882	49.124	6.355	6.355	0.000	0.000	0.000	0.000
234	A	245	ARG	1	0.907	0.949	46.871	-6.421	-6.421	0.000	0.000	0.000	0.000
235	A	246	TYR	0	-0.009	-0.018	44.584	0.039	0.039	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.036	0.036	47.839	0.047	0.047	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.787	0.909	50.075	-5.760	-5.760	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.031	-0.033	46.862	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.048	-0.026	46.118	0.087	0.087	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.037	0.029	48.095	0.005	0.005	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.005	-0.010	51.038	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.886	0.939	43.290	-6.737	-6.737	0.000	0.000	0.000	0.000
243	A	254	ALA	0	-0.006	-0.007	48.628	0.006	0.006	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.001	-0.006	49.818	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.003	0.014	50.919	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.870	0.932	43.382	-6.736	-6.736	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.032	0.017	49.416	0.013	0.013	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.033	0.020	52.681	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.029	0.010	54.424	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.901	-0.974	57.895	4.825	4.825	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.961	0.976	60.843	-5.023	-5.023	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.003	-0.009	56.286	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.827	0.911	59.674	-5.017	-5.017	0.000	0.000	0.000	0.000
254	A	265	ALA	0	0.053	0.039	60.745	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.082	-0.051	61.134	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	267	MET	0	-0.015	-0.016	57.583	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.801	-0.886	61.452	4.788	4.788	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.910	0.962	64.146	-4.830	-4.830	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.090	-0.026	60.224	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	271	ALA	0	-0.006	-0.017	62.976	0.014	0.014	0.000	0.000	0.000	0.000
261	A	272	GLU	-1	-0.971	-0.964	64.333	4.468	4.468	0.000	0.000	0.000	0.000
262	A	273	THR	0	-0.039	-0.035	67.712	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	274	GLY	0	-0.001	0.022	64.374	0.009	0.009	0.000	0.000	0.000	0.000
264	A	275	THR	0	-0.011	-0.030	64.124	0.020	0.020	0.000	0.000	0.000	0.000
265	A	276	GLY	0	-0.004	-0.008	60.795	0.056	0.056	0.000	0.000	0.000	0.000
266	A	277	PHE	0	-0.035	-0.028	51.900	0.002	0.002	0.000	0.000	0.000	0.000
267	A	278	ALA	0	0.082	0.025	57.367	0.025	0.025	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.985	1.018	58.882	-4.985	-4.985	0.000	0.000	0.000	0.000
269	A	280	LYS	1	0.907	0.943	56.061	-5.501	-5.501	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.024	0.017	53.861	0.041	0.041	0.000	0.000	0.000	0.000
271	A	282	ALA	0	0.003	0.010	56.097	0.035	0.035	0.000	0.000	0.000	0.000
272	A	283	VAL	0	-0.002	-0.005	58.671	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	284	ASN	0	-0.034	-0.025	54.147	0.083	0.083	0.000	0.000	0.000	0.000
274	A	285	TYR	0	0.013	0.015	53.770	0.028	0.028	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.030	-0.015	55.917	0.013	0.013	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.924	-0.951	56.741	5.369	5.369	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.148	-0.062	51.959	0.076	0.076	0.000	0.000	0.000	0.000
278	A	289	HIS	0	0.043	0.018	54.403	-0.042	-0.042	0.000	0.000	0.000	0.000

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