FMO DATABASE

FMODB ID: ZV4JN

Calculation Name: 1OUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUV

Chain ID: A

ChEMBL ID:

UniProt ID: O25728

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3034425.815086
FMO2-HF: Nuclear repulsion	2930529.769158
FMO2-HF: Total energy	-103896.045927
FMO2-MP2: Total energy	-104191.215242

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:28:ASP)

Summations of interaction energy for fragment #1(A:28: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.
-167.413	-158.958	1.904	-4.387	-5.975	0.03

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.932

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	30	LYS	1	0.844	0.896	3.283	-41.472	-39.221	0.022	-1.032	-1.242	0.007
4	A	31	GLU	-1	-0.919	-0.956	2.495	38.737	40.276	0.669	-0.794	-1.414	-0.002
5	A	32	LEU	0	0.000	0.000	2.797	-14.506	-11.201	0.929	-1.888	-2.347	0.018
6	A	33	VAL	0	-0.014	-0.005	5.795	-6.628	-6.628	0.000	0.000	0.000	0.000
7	A	34	GLY	0	-0.005	0.006	7.515	-3.900	-3.900	0.000	0.000	0.000	0.000
8	A	35	LEU	0	0.009	0.000	6.612	-3.573	-3.573	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.019	0.006	9.711	-2.599	-2.599	0.000	0.000	0.000	0.000
10	A	37	ALA	0	-0.017	-0.019	11.705	-2.582	-2.582	0.000	0.000	0.000	0.000
11	A	38	LYS	1	0.786	0.877	12.754	-21.257	-21.257	0.000	0.000	0.000	0.000
12	A	39	SER	0	0.057	0.022	13.924	-0.679	-0.679	0.000	0.000	0.000	0.000
13	A	40	TYR	0	-0.041	-0.040	15.681	-1.424	-1.424	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.927	0.966	17.410	-17.624	-17.624	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.809	-0.872	17.630	16.723	16.723	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.841	0.913	20.491	-14.112	-14.112	0.000	0.000	0.000	0.000
17	A	44	ASP	-1	-0.811	-0.884	17.613	17.645	17.645	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.010	-0.033	17.740	1.190	1.190	0.000	0.000	0.000	0.000
19	A	46	THR	0	0.031	0.020	17.572	0.759	0.759	0.000	0.000	0.000	0.000
20	A	47	GLN	0	-0.015	0.003	11.259	-0.320	-0.320	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.002	-0.002	13.175	2.119	2.119	0.000	0.000	0.000	0.000
22	A	49	LYS	1	0.822	0.896	13.029	-17.466	-17.466	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.915	0.961	11.868	-19.948	-19.948	0.000	0.000	0.000	0.000
24	A	51	TYR	0	0.002	0.015	7.740	2.817	2.817	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.027	-0.002	8.262	3.483	3.483	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.832	-0.899	10.357	21.591	21.591	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.999	1.003	5.838	-40.216	-40.216	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.018	0.016	5.742	3.971	3.971	0.000	0.000	0.000	0.000
29	A	56	CYS	0	-0.129	-0.056	6.761	-2.779	-2.779	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.893	-0.950	8.776	25.665	25.665	0.000	0.000	0.000	0.000
31	A	58	LEU	0	-0.083	-0.034	2.912	-2.842	-1.482	0.284	-0.673	-0.972	0.007
32	A	59	LYS	1	0.908	0.949	7.047	-25.707	-25.707	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.713	-0.803	7.242	27.562	27.562	0.000	0.000	0.000	0.000
34	A	61	ASN	0	-0.021	-0.037	9.331	-0.753	-0.753	0.000	0.000	0.000	0.000
35	A	62	SER	0	-0.032	-0.041	10.749	-1.524	-1.524	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.051	0.019	10.284	-0.942	-0.942	0.000	0.000	0.000	0.000
37	A	65	PHE	0	0.023	0.006	13.812	-1.398	-1.398	0.000	0.000	0.000	0.000
38	A	66	ASN	0	-0.004	-0.009	13.531	-2.268	-2.268	0.000	0.000	0.000	0.000
39	A	67	LEU	0	0.002	0.015	13.486	-0.988	-0.988	0.000	0.000	0.000	0.000
40	A	68	GLY	0	0.013	-0.005	15.882	-1.073	-1.073	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.003	-0.001	18.860	-1.030	-1.030	0.000	0.000	0.000	0.000
42	A	70	LEU	0	-0.007	0.015	16.406	-0.803	-0.803	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.008	0.006	17.882	-1.150	-1.150	0.000	0.000	0.000	0.000
44	A	72	TYR	0	0.012	0.004	22.184	-0.872	-0.872	0.000	0.000	0.000	0.000
45	A	73	GLN	0	0.011	-0.010	23.625	-1.094	-1.094	0.000	0.000	0.000	0.000
46	A	74	GLY	0	-0.027	-0.001	24.224	-0.462	-0.462	0.000	0.000	0.000	0.000
47	A	75	GLN	0	-0.006	0.027	21.794	0.188	0.188	0.000	0.000	0.000	0.000
48	A	76	GLY	0	0.041	0.003	19.944	0.802	0.802	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.061	-0.033	20.498	0.419	0.419	0.000	0.000	0.000	0.000
50	A	78	GLU	-1	-0.887	-0.929	22.492	11.324	11.324	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.880	0.928	24.872	-11.079	-11.079	0.000	0.000	0.000	0.000
52	A	80	ASN	0	-0.023	-0.018	25.037	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.053	0.022	25.078	0.539	0.539	0.000	0.000	0.000	0.000
54	A	82	LYS	1	1.009	1.024	26.317	-10.787	-10.787	0.000	0.000	0.000	0.000
55	A	83	LYS	1	0.946	0.973	21.934	-12.966	-12.966	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.022	0.030	21.537	0.694	0.694	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.046	0.028	21.724	0.496	0.496	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.086	-0.044	21.326	0.383	0.383	0.000	0.000	0.000	0.000
59	A	87	PHE	0	0.060	0.008	14.867	0.582	0.582	0.000	0.000	0.000	0.000
60	A	88	TYR	0	0.014	0.006	18.064	0.854	0.854	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.005	-0.004	20.394	0.137	0.137	0.000	0.000	0.000	0.000
62	A	90	LYS	1	0.967	0.997	15.215	-19.537	-19.537	0.000	0.000	0.000	0.000
63	A	91	ALA	0	0.004	0.004	16.069	0.641	0.641	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.127	-0.042	17.084	-0.484	-0.484	0.000	0.000	0.000	0.000
65	A	93	ASP	-1	-0.879	-0.938	19.038	14.510	14.510	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.089	-0.032	12.758	0.120	0.120	0.000	0.000	0.000	0.000
67	A	95	ASN	0	-0.005	-0.010	15.899	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	96	TYR	0	0.047	0.033	14.851	0.032	0.032	0.000	0.000	0.000	0.000
69	A	97	SER	0	0.024	0.004	17.807	-0.357	-0.357	0.000	0.000	0.000	0.000
70	A	98	ASN	0	0.051	0.021	19.972	-0.795	-0.795	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.031	0.004	20.337	-0.299	-0.299	0.000	0.000	0.000	0.000
72	A	101	HIS	0	0.071	0.034	24.080	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.010	0.006	22.889	-0.503	-0.503	0.000	0.000	0.000	0.000
74	A	103	LEU	0	-0.034	-0.005	23.971	-0.395	-0.395	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.036	0.018	26.380	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	105	ASN	0	0.039	0.023	28.528	-0.728	-0.728	0.000	0.000	0.000	0.000
77	A	106	LEU	0	-0.061	-0.015	26.098	-0.313	-0.313	0.000	0.000	0.000	0.000
78	A	107	TYR	0	0.008	-0.006	27.742	-0.404	-0.404	0.000	0.000	0.000	0.000
79	A	108	TYR	0	0.010	0.013	32.204	-0.403	-0.403	0.000	0.000	0.000	0.000
80	A	109	SER	0	-0.003	-0.012	33.795	-0.381	-0.381	0.000	0.000	0.000	0.000
81	A	110	GLY	0	-0.015	0.004	34.144	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.006	0.012	30.428	-0.237	-0.237	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.019	-0.022	29.175	0.373	0.373	0.000	0.000	0.000	0.000
84	A	113	VAL	0	-0.054	-0.040	28.361	0.168	0.168	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.019	0.003	31.223	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.009	-0.017	34.094	0.121	0.121	0.000	0.000	0.000	0.000
87	A	116	ASN	0	-0.030	-0.016	34.034	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	117	THR	0	0.101	0.045	34.854	0.315	0.315	0.000	0.000	0.000	0.000
89	A	118	ASN	0	0.016	0.019	35.810	0.114	0.114	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.967	0.980	29.801	-10.356	-10.356	0.000	0.000	0.000	0.000
91	A	120	ALA	0	0.004	0.018	31.208	0.351	0.351	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.022	0.005	31.909	0.233	0.233	0.000	0.000	0.000	0.000
93	A	122	GLN	0	-0.033	0.000	28.225	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.018	-0.032	25.382	0.152	0.152	0.000	0.000	0.000	0.000
95	A	124	TYR	0	0.034	-0.005	27.636	0.272	0.272	0.000	0.000	0.000	0.000
96	A	125	SER	0	0.024	0.014	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.860	0.937	21.727	-14.194	-14.194	0.000	0.000	0.000	0.000
98	A	127	ALA	0	-0.009	-0.010	24.582	0.349	0.349	0.000	0.000	0.000	0.000
99	A	128	CYS	0	-0.111	-0.037	25.506	-0.160	-0.160	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.845	-0.929	27.305	10.400	10.400	0.000	0.000	0.000	0.000
101	A	130	LEU	0	-0.122	-0.064	20.774	0.161	0.161	0.000	0.000	0.000	0.000
102	A	131	LYS	1	0.870	0.926	22.716	-11.031	-11.031	0.000	0.000	0.000	0.000
103	A	132	TYR	0	0.008	0.008	22.877	0.211	0.211	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.045	0.014	25.255	-0.280	-0.280	0.000	0.000	0.000	0.000
105	A	134	GLU	-1	-0.789	-0.912	27.734	9.929	9.929	0.000	0.000	0.000	0.000
106	A	135	GLY	0	-0.014	-0.001	28.263	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.087	0.043	31.947	-0.346	-0.346	0.000	0.000	0.000	0.000
108	A	138	SER	0	-0.029	-0.009	31.934	-0.267	-0.267	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.034	-0.017	32.782	-0.252	-0.252	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.014	0.008	35.507	-0.271	-0.271	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.052	0.011	37.318	-0.279	-0.279	0.000	0.000	0.000	0.000
112	A	142	ILE	0	-0.024	-0.008	35.933	-0.229	-0.229	0.000	0.000	0.000	0.000
113	A	143	TYR	0	0.007	-0.008	37.895	-0.266	-0.266	0.000	0.000	0.000	0.000
114	A	144	HIS	0	-0.044	-0.012	41.587	-0.351	-0.351	0.000	0.000	0.000	0.000
115	A	145	ASP	-1	-0.848	-0.912	42.859	7.184	7.184	0.000	0.000	0.000	0.000
116	A	146	GLY	0	-0.062	-0.027	43.868	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.847	0.916	43.518	-7.405	-7.405	0.000	0.000	0.000	0.000
118	A	148	VAL	0	0.006	0.002	39.387	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	149	VAL	0	-0.022	-0.011	40.735	0.082	0.082	0.000	0.000	0.000	0.000
120	A	150	THR	0	0.016	0.014	43.815	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	151	ARG	1	0.952	0.977	45.383	-6.354	-6.354	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.836	-0.909	43.798	7.055	7.055	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.040	-0.001	44.005	0.119	0.119	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.871	0.941	43.376	-7.073	-7.073	0.000	0.000	0.000	0.000
125	A	155	LYS	1	0.913	0.951	40.046	-7.406	-7.406	0.000	0.000	0.000	0.000
126	A	156	ALA	0	-0.032	-0.009	39.767	0.211	0.211	0.000	0.000	0.000	0.000
127	A	157	VAL	0	0.039	0.021	40.015	0.159	0.159	0.000	0.000	0.000	0.000
128	A	158	GLU	-1	-0.856	-0.897	38.479	7.727	7.727	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.011	-0.019	34.007	0.145	0.145	0.000	0.000	0.000	0.000
130	A	160	PHE	0	0.073	0.024	35.106	0.257	0.257	0.000	0.000	0.000	0.000
131	A	161	THR	0	-0.044	-0.029	36.627	0.005	0.005	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.916	0.967	31.210	-9.517	-9.517	0.000	0.000	0.000	0.000
133	A	163	ALA	0	0.013	0.003	31.829	0.252	0.252	0.000	0.000	0.000	0.000
134	A	164	CYS	0	-0.091	-0.024	32.343	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	165	ASP	-1	-0.889	-0.946	32.756	8.642	8.642	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.131	-0.062	26.944	0.244	0.244	0.000	0.000	0.000	0.000
137	A	167	ASN	0	-0.049	-0.041	28.954	0.046	0.046	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.833	-0.916	31.254	9.528	9.528	0.000	0.000	0.000	0.000
139	A	169	GLY	0	0.009	-0.011	32.367	-0.269	-0.269	0.000	0.000	0.000	0.000
140	A	170	ASP	-1	-0.852	-0.933	35.299	7.906	7.906	0.000	0.000	0.000	0.000
141	A	171	GLY	0	0.031	0.014	35.580	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	173	THR	0	0.042	-0.010	38.482	-0.292	-0.292	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.010	0.014	39.007	-0.261	-0.261	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.009	0.007	38.893	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.023	-0.001	41.856	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	177	SER	0	-0.074	-0.044	44.313	-0.204	-0.204	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.018	-0.010	42.730	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	179	TYR	0	0.020	0.005	42.169	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	180	ASP	-1	-0.864	-0.946	47.532	5.848	5.848	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.046	-0.022	49.796	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	182	GLY	0	-0.007	-0.001	50.141	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.893	0.966	48.498	-6.312	-6.312	0.000	0.000	0.000	0.000
153	A	184	GLY	0	0.009	-0.010	46.514	0.139	0.139	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.032	-0.026	45.871	0.100	0.100	0.000	0.000	0.000	0.000
155	A	186	PRO	0	0.018	0.009	47.965	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.913	0.965	49.884	-5.747	-5.747	0.000	0.000	0.000	0.000
157	A	188	ASP	-1	-0.856	-0.907	48.819	6.212	6.212	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.063	0.024	49.215	0.117	0.117	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.988	1.000	48.063	-6.173	-6.173	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.855	0.920	44.908	-6.454	-6.454	0.000	0.000	0.000	0.000
161	A	192	ALA	0	0.006	0.018	44.764	0.173	0.173	0.000	0.000	0.000	0.000
162	A	193	LEU	0	0.015	0.008	45.382	0.137	0.137	0.000	0.000	0.000	0.000
163	A	194	ALA	0	0.001	0.009	42.899	0.105	0.105	0.000	0.000	0.000	0.000
164	A	195	SER	0	-0.031	-0.019	40.829	0.209	0.209	0.000	0.000	0.000	0.000
165	A	196	TYR	0	0.021	0.002	40.759	0.191	0.191	0.000	0.000	0.000	0.000
166	A	197	ASP	-1	-0.707	-0.833	42.069	6.883	6.883	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.860	0.934	33.253	-8.675	-8.675	0.000	0.000	0.000	0.000
168	A	199	ALA	0	0.027	0.011	37.513	0.221	0.221	0.000	0.000	0.000	0.000
169	A	200	CYS	0	-0.131	-0.038	38.217	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.904	-0.960	36.960	7.717	7.717	0.000	0.000	0.000	0.000
171	A	202	LEU	0	-0.141	-0.059	32.257	0.212	0.212	0.000	0.000	0.000	0.000
172	A	203	LYS	1	0.858	0.922	34.612	-8.302	-8.302	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.735	-0.849	37.029	7.801	7.801	0.000	0.000	0.000	0.000
174	A	205	SER	0	0.019	0.006	38.770	-0.232	-0.232	0.000	0.000	0.000	0.000
175	A	206	PRO	0	0.009	0.006	41.104	-0.225	-0.225	0.000	0.000	0.000	0.000
176	A	207	GLY	0	0.091	0.053	42.062	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	209	PHE	0	0.017	0.006	44.528	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.039	-0.025	46.050	-0.283	-0.283	0.000	0.000	0.000	0.000
179	A	211	ALA	0	0.043	0.031	45.451	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.014	-0.013	47.564	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	213	ASN	0	-0.002	0.004	50.054	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	214	MET	0	0.025	0.032	49.859	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	215	TYR	0	-0.037	-0.021	46.775	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	216	HIS	1	0.755	0.839	52.834	-5.531	-5.531	0.000	0.000	0.000	0.000
185	A	217	HIS	0	-0.011	0.004	55.490	-0.148	-0.148	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.029	-0.004	55.944	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.904	-0.952	53.971	5.614	5.614	0.000	0.000	0.000	0.000
188	A	220	GLY	0	0.005	-0.011	51.399	0.113	0.113	0.000	0.000	0.000	0.000
189	A	221	ALA	0	-0.016	-0.028	51.195	0.090	0.090	0.000	0.000	0.000	0.000
190	A	222	THR	0	0.007	0.016	53.300	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.887	0.940	55.234	-5.144	-5.144	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.004	0.002	53.596	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	225	PHE	0	0.090	0.034	54.184	0.113	0.113	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.941	0.967	49.970	-5.985	-5.985	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.814	-0.883	48.437	6.360	6.360	0.000	0.000	0.000	0.000
196	A	228	ALA	0	0.028	0.012	49.736	0.122	0.122	0.000	0.000	0.000	0.000
197	A	229	LEU	0	0.000	0.002	50.981	0.061	0.061	0.000	0.000	0.000	0.000
198	A	230	ALA	0	-0.019	0.016	46.981	0.069	0.069	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.729	0.845	45.348	-6.496	-6.496	0.000	0.000	0.000	0.000
200	A	232	TYR	0	0.020	-0.031	46.719	0.070	0.070	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.009	-0.012	48.136	0.084	0.084	0.000	0.000	0.000	0.000
202	A	234	LYS	1	0.915	0.957	40.123	-7.344	-7.344	0.000	0.000	0.000	0.000
203	A	235	ALA	0	0.013	-0.003	43.673	0.128	0.128	0.000	0.000	0.000	0.000
204	A	236	CYS	0	-0.057	-0.023	45.134	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	237	GLU	-1	-0.858	-0.938	43.402	6.757	6.757	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.118	-0.043	38.791	0.134	0.134	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.828	-0.918	42.148	6.952	6.952	0.000	0.000	0.000	0.000
208	A	240	ASN	0	-0.022	-0.011	44.701	-0.188	-0.188	0.000	0.000	0.000	0.000
209	A	241	GLY	0	0.070	0.018	46.379	-0.128	-0.128	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.022	-0.020	49.920	-0.127	-0.127	0.000	0.000	0.000	0.000
211	A	243	GLY	0	0.026	0.010	48.775	-0.089	-0.089	0.000	0.000	0.000	0.000
212	A	245	PHE	0	0.006	-0.002	51.645	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	246	ASN	0	0.000	-0.003	53.119	-0.153	-0.153	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.008	0.012	50.803	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	248	GLY	0	0.022	0.011	54.131	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.009	-0.016	57.041	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	250	MET	0	-0.022	0.019	54.289	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	251	GLN	0	-0.038	-0.014	55.539	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.034	-0.023	59.563	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	253	ASN	0	-0.028	-0.025	61.996	-0.163	-0.163	0.000	0.000	0.000	0.000
221	A	254	GLY	0	-0.066	-0.045	61.914	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.842	-0.883	59.775	5.203	5.203	0.000	0.000	0.000	0.000
223	A	256	GLY	0	0.003	-0.022	56.895	0.013	0.013	0.000	0.000	0.000	0.000
224	A	257	VAL	0	-0.032	-0.013	56.031	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	258	THR	0	0.029	0.013	58.636	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	259	ARG	1	1.019	1.006	62.109	-4.817	-4.817	0.000	0.000	0.000	0.000
227	A	260	ASN	0	-0.102	-0.051	59.193	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.776	-0.879	61.804	4.776	4.776	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.951	0.963	61.579	-4.925	-4.925	0.000	0.000	0.000	0.000
230	A	263	GLN	0	0.013	-0.007	53.927	0.007	0.007	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.013	0.032	57.095	0.091	0.091	0.000	0.000	0.000	0.000
232	A	265	ILE	0	0.001	-0.007	58.216	0.068	0.068	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.919	-0.947	54.698	5.723	5.723	0.000	0.000	0.000	0.000
234	A	267	ASN	0	0.003	-0.011	52.754	0.165	0.165	0.000	0.000	0.000	0.000
235	A	268	PHE	0	0.006	0.009	54.312	0.080	0.080	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.941	0.975	56.375	-5.386	-5.386	0.000	0.000	0.000	0.000
237	A	270	LYS	1	0.838	0.920	46.152	-6.645	-6.645	0.000	0.000	0.000	0.000
238	A	271	GLY	0	0.079	0.036	51.792	0.095	0.095	0.000	0.000	0.000	0.000
239	A	272	CYS	0	-0.106	-0.030	52.934	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	273	LYS	1	0.917	0.954	50.143	-6.110	-6.110	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.049	-0.019	47.394	0.031	0.031	0.000	0.000	0.000	0.000
242	A	275	GLY	0	0.033	0.031	49.715	0.096	0.096	0.000	0.000	0.000	0.000
243	A	276	ALA	0	-0.046	-0.028	52.386	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	277	LYS	1	1.000	0.992	54.276	-5.271	-5.271	0.000	0.000	0.000	0.000
245	A	278	GLY	0	-0.002	-0.003	57.695	-0.086	-0.086	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.031	0.005	56.407	-0.087	-0.087	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.841	-0.934	59.886	5.036	5.036	0.000	0.000	0.000	0.000
248	A	282	ILE	0	0.026	0.023	60.961	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	283	LEU	0	0.003	0.009	59.616	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	284	LYS	1	0.760	0.866	62.998	-5.107	-5.107	0.000	0.000	0.000	0.000
251	A	285	GLN	0	-0.030	-0.010	65.939	-0.092	-0.092	0.000	0.000	0.000	0.000
252	A	286	LEU	0	0.013	0.027	63.391	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.902	0.954	66.299	-4.735	-4.735	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.028	0.015	68.309	-0.064	-0.064	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.973	0.988	67.152	-4.658	-4.658	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.048	0.030	71.376	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	291	HIS	0	-0.087	-0.053	72.139	0.090	0.090	0.000	0.000	0.000	0.000
258	A	292	HIS	0	0.041	0.032	74.116	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)