FMO DATABASE

FMODB ID: 1414Z

Calculation Name: 3OC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OC5

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6Q5

Base Structure: X-ray

Registration Date: 2023-06-20

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	293
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4006390.872047
FMO2-HF: Nuclear repulsion	3889872.753481
FMO2-HF: Total energy	-116518.118566
FMO2-MP2: Total energy	-116859.731849

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:25:DGL)

Summations of interaction energy for fragment #1(A:25:DGL)

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.
13.86	17.948	3.392	-2.533	-4.947	0.004

Interaction energy analysis for fragmet #1(A:25:DGL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.881 / q_NPA : -0.933

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	27	LEU	0	0.016	-0.012	3.777	-9.176	-6.927	0.014	-1.240	-1.023	0.010
4	A	28	ARG	1	0.913	0.950	5.428	-35.915	-35.915	0.000	0.000	0.000	0.000
5	A	29	TYR	0	0.031	0.059	2.262	-7.240	-5.574	3.380	-1.255	-3.791	-0.006
6	A	30	PRO	0	0.025	0.004	4.375	-2.637	-2.540	-0.001	-0.035	-0.062	0.000
7	A	31	TYR	0	0.069	-0.001	6.264	-1.342	-1.342	0.000	0.000	0.000	0.000
8	A	32	LEU	0	-0.064	-0.031	6.632	-2.442	-2.442	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.750	-0.884	4.835	45.214	45.290	-0.001	-0.003	-0.071	0.000
10	A	34	CYS	0	-0.026	0.010	8.219	-1.294	-1.294	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.013	0.000	11.182	-1.762	-1.762	0.000	0.000	0.000	0.000
12	A	36	LYS	1	0.802	0.907	7.265	-39.034	-39.034	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.045	-0.013	11.448	-1.320	-1.320	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.031	0.001	14.069	-1.049	-1.049	0.000	0.000	0.000	0.000
15	A	39	MET	0	-0.045	0.013	14.649	-0.496	-0.496	0.000	0.000	0.000	0.000
16	A	40	SER	0	0.007	-0.011	16.492	0.616	0.616	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.944	0.945	15.653	-17.191	-17.191	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.888	-0.917	18.158	13.092	13.092	0.000	0.000	0.000	0.000
19	A	43	TYR	0	0.003	0.010	19.563	-0.492	-0.492	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.029	0.012	12.639	0.574	0.574	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.821	-0.911	15.002	15.405	15.405	0.000	0.000	0.000	0.000
22	A	46	ASN	0	0.036	-0.002	16.525	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	48	VAL	0	0.020	0.004	10.522	1.167	1.167	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.774	0.886	12.691	-14.673	-14.673	0.000	0.000	0.000	0.000
25	A	50	VAL	0	0.031	0.014	14.946	-0.860	-0.860	0.000	0.000	0.000	0.000
26	A	51	SER	0	-0.022	0.005	12.318	0.713	0.713	0.000	0.000	0.000	0.000
27	A	52	PHE	0	-0.003	-0.036	6.047	-0.517	-0.517	0.000	0.000	0.000	0.000
28	A	53	PRO	0	-0.003	0.008	11.962	-0.558	-0.558	0.000	0.000	0.000	0.000
29	A	54	THR	0	0.026	0.009	14.497	0.859	0.859	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.032	-0.025	16.290	0.203	0.203	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.082	-0.055	14.254	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.783	-0.911	12.567	19.927	19.927	0.000	0.000	0.000	0.000
33	A	58	MET	0	-0.024	0.005	7.467	0.571	0.571	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.017	0.000	8.458	2.589	2.589	0.000	0.000	0.000	0.000
35	A	60	TYR	0	0.020	-0.013	9.984	0.610	0.610	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.915	-0.955	5.659	35.919	35.919	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.081	-0.024	6.817	3.195	3.195	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.045	-0.027	8.101	-0.837	-0.837	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.012	0.005	10.106	1.210	1.210	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.019	-0.017	11.085	-1.204	-1.204	0.000	0.000	0.000	0.000
41	A	66	THR	0	-0.048	-0.014	13.119	-0.769	-0.769	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.843	-0.939	16.667	14.965	14.965	0.000	0.000	0.000	0.000
43	A	68	SER	0	-0.059	-0.042	19.935	0.066	0.066	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.893	-0.915	20.286	13.226	13.226	0.000	0.000	0.000	0.000
45	A	70	GLY	0	-0.006	-0.023	20.405	-0.567	-0.567	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.043	-0.013	15.709	0.766	0.766	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.821	0.914	9.676	-26.118	-26.118	0.000	0.000	0.000	0.000
48	A	73	THR	0	0.013	0.003	16.114	-0.783	-0.783	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.850	0.939	14.626	-17.659	-17.659	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.036	0.004	15.021	1.092	1.092	0.000	0.000	0.000	0.000
51	A	76	LYS	1	0.866	0.929	16.290	-18.166	-18.166	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.858	-0.944	17.848	15.437	15.437	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.761	-0.818	20.124	13.338	13.338	0.000	0.000	0.000	0.000
54	A	79	PHE	0	0.031	0.013	18.489	-0.656	-0.656	0.000	0.000	0.000	0.000
55	A	80	SER	0	0.002	-0.003	20.833	-0.761	-0.761	0.000	0.000	0.000	0.000
56	A	81	ALA	0	0.007	0.003	23.224	-0.600	-0.600	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.803	0.868	22.564	-13.474	-13.474	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.018	-0.001	23.385	-0.412	-0.412	0.000	0.000	0.000	0.000
59	A	84	LEU	0	-0.054	-0.024	25.890	-0.466	-0.466	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.048	-0.029	28.829	-0.398	-0.398	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.013	0.011	29.282	-0.310	-0.310	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.858	-0.895	27.602	11.002	11.002	0.000	0.000	0.000	0.000
63	A	88	TYR	0	0.034	-0.005	25.885	0.384	0.384	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.798	-0.875	25.075	11.087	11.087	0.000	0.000	0.000	0.000
65	A	90	SER	0	-0.037	-0.039	24.785	0.584	0.584	0.000	0.000	0.000	0.000
66	A	91	LEU	0	0.008	0.018	20.821	0.626	0.626	0.000	0.000	0.000	0.000
67	A	92	GLN	0	-0.040	-0.027	20.382	0.357	0.357	0.000	0.000	0.000	0.000
68	A	93	LYS	1	0.886	0.931	20.448	-10.575	-10.575	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.044	-0.008	19.567	0.394	0.394	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.034	-0.059	15.779	1.306	1.306	0.000	0.000	0.000	0.000
71	A	96	ILE	0	-0.023	-0.007	15.650	1.103	1.103	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.859	-0.926	16.329	14.439	14.439	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.076	-0.040	14.235	0.152	0.152	0.000	0.000	0.000	0.000
74	A	99	TYR	0	-0.061	-0.028	9.613	1.812	1.812	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.042	-0.024	10.199	1.782	1.782	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.066	0.053	6.912	1.729	1.729	0.000	0.000	0.000	0.000
77	A	102	GLN	0	0.007	0.010	6.659	-2.314	-2.314	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.060	-0.039	6.901	-2.177	-2.177	0.000	0.000	0.000	0.000
79	A	104	THR	0	-0.010	0.010	8.688	-1.833	-1.833	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.051	0.008	11.912	0.399	0.399	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.804	-0.865	14.262	14.398	14.398	0.000	0.000	0.000	0.000
82	A	107	TRP	0	0.009	0.015	11.089	-1.017	-1.017	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.799	-0.879	16.963	11.877	11.877	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.002	0.001	20.043	0.345	0.345	0.000	0.000	0.000	0.000
85	A	110	PRO	0	0.027	0.023	21.399	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	111	THR	0	0.035	0.019	23.738	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	112	ARG	1	0.838	0.880	27.144	-9.015	-9.015	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.862	-0.923	29.504	9.440	9.440	0.000	0.000	0.000	0.000
89	A	114	GLN	0	-0.024	-0.009	22.807	0.050	0.050	0.000	0.000	0.000	0.000
90	A	115	ILE	0	0.020	0.012	25.032	0.306	0.306	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.725	-0.844	26.522	9.260	9.260	0.000	0.000	0.000	0.000
92	A	117	THR	0	-0.009	-0.009	24.815	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.024	-0.016	20.474	0.160	0.160	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.031	0.026	24.271	0.198	0.198	0.000	0.000	0.000	0.000
95	A	120	ASN	0	-0.050	-0.017	27.190	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	121	TYR	0	0.004	-0.015	21.541	0.134	0.134	0.000	0.000	0.000	0.000
97	A	122	ALA	0	-0.047	-0.001	23.576	0.233	0.233	0.000	0.000	0.000	0.000
98	A	123	ASN	0	-0.045	-0.045	24.521	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.863	-0.910	26.608	10.391	10.391	0.000	0.000	0.000	0.000
100	A	125	GLY	0	-0.040	-0.005	23.600	0.061	0.061	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.759	0.863	21.755	-10.776	-10.776	0.000	0.000	0.000	0.000
102	A	127	LEU	0	-0.015	-0.009	18.331	0.707	0.707	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.006	0.006	14.834	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	129	THR	0	0.049	0.010	16.913	-0.689	-0.689	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.018	0.011	17.431	-0.681	-0.681	0.000	0.000	0.000	0.000
106	A	131	LEU	0	0.001	0.007	16.141	-0.734	-0.734	0.000	0.000	0.000	0.000
107	A	132	ASN	0	-0.001	-0.014	19.905	-0.808	-0.808	0.000	0.000	0.000	0.000
108	A	133	GLN	0	-0.001	0.003	22.388	-0.403	-0.403	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.868	-0.908	20.522	13.967	13.967	0.000	0.000	0.000	0.000
110	A	135	TYR	0	0.044	0.009	20.090	-0.449	-0.449	0.000	0.000	0.000	0.000
111	A	136	ILE	0	-0.010	0.012	25.299	-0.347	-0.347	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.020	0.006	28.522	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	138	GLY	0	-0.003	-0.003	29.026	0.419	0.419	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.852	0.937	30.318	-9.047	-9.047	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.009	-0.008	24.997	0.411	0.411	0.000	0.000	0.000	0.000
116	A	141	LEU	0	0.002	0.014	24.746	-0.344	-0.344	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.041	-0.017	26.091	0.193	0.193	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.871	0.915	25.292	-11.626	-11.626	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.757	-0.874	27.736	10.071	10.071	0.000	0.000	0.000	0.000
120	A	145	ASN	0	-0.076	-0.049	29.799	-0.484	-0.484	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.026	0.011	29.107	0.311	0.311	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.870	0.941	31.036	-8.806	-8.806	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.002	-0.028	26.317	0.301	0.301	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.875	-0.922	30.535	8.443	8.443	0.000	0.000	0.000	0.000
125	A	150	ILE	0	-0.045	-0.023	30.381	0.432	0.432	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.007	0.012	30.686	-0.322	-0.322	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.035	-0.021	31.609	0.357	0.357	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.036	0.027	29.627	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.042	-0.003	32.856	0.101	0.101	0.000	0.000	0.000	0.000
130	A	155	GLY	0	-0.007	0.015	35.417	-0.143	-0.143	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.040	-0.004	33.343	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	157	PRO	0	0.026	0.008	36.629	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.770	-0.894	36.453	8.382	8.382	0.000	0.000	0.000	0.000
134	A	159	ASN	0	-0.070	-0.032	36.767	0.048	0.048	0.000	0.000	0.000	0.000
135	A	160	THR	0	-0.042	-0.022	31.497	0.139	0.139	0.000	0.000	0.000	0.000
136	A	161	PRO	0	-0.003	-0.004	28.963	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.004	0.005	27.198	0.043	0.043	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.811	0.899	24.674	-11.019	-11.019	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.018	0.000	20.367	-0.305	-0.305	0.000	0.000	0.000	0.000
140	A	165	PRO	0	0.028	0.031	20.144	0.582	0.582	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.017	-0.006	16.628	0.943	0.943	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.009	0.016	14.540	-0.933	-0.933	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.023	-0.013	16.491	0.784	0.784	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.045	-0.034	16.294	-0.243	-0.243	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.758	0.861	18.013	-12.526	-12.526	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.847	0.899	20.290	-13.688	-13.688	0.000	0.000	0.000	0.000
147	A	172	GLY	0	-0.004	0.000	18.630	-0.343	-0.343	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.043	-0.016	19.708	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	174	MET	0	-0.015	-0.004	21.469	-0.422	-0.422	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.046	0.024	25.147	0.077	0.077	0.000	0.000	0.000	0.000
151	A	176	THR	0	-0.036	-0.022	27.643	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.057	0.021	30.557	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.004	0.015	33.962	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.011	-0.005	34.364	0.269	0.269	0.000	0.000	0.000	0.000
155	A	180	VAL	0	-0.055	-0.026	34.998	-0.274	-0.274	0.000	0.000	0.000	0.000
156	A	181	ASN	0	-0.040	-0.037	31.862	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.031	-0.014	30.802	0.011	0.011	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.038	0.014	32.798	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	184	PRO	0	-0.003	-0.004	35.324	0.106	0.106	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.011	-0.002	35.731	-0.383	-0.383	0.000	0.000	0.000	0.000
161	A	186	GLU	-1	-0.763	-0.858	38.647	7.779	7.779	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.007	-0.006	41.347	-0.156	-0.156	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.075	-0.067	43.903	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	189	PRO	0	-0.054	-0.010	47.044	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	190	HIS	0	0.024	0.009	49.611	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	191	ILE	0	-0.035	-0.024	51.672	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.809	0.899	55.186	-5.205	-5.205	0.000	0.000	0.000	0.000
168	A	193	VAL	0	-0.015	-0.012	57.755	0.045	0.045	0.000	0.000	0.000	0.000
169	A	194	TYR	0	-0.090	-0.069	60.213	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.829	-0.870	62.619	4.948	4.948	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.002	0.005	65.362	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.038	-0.036	68.840	0.018	0.018	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.039	-0.005	63.602	0.011	0.011	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.058	-0.055	61.665	0.010	0.010	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.940	0.975	62.436	-4.899	-4.899	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.016	0.022	57.240	0.059	0.059	0.000	0.000	0.000	0.000
177	A	202	LYS	1	0.896	0.928	61.587	-4.739	-4.739	0.000	0.000	0.000	0.000
178	A	203	PRO	0	-0.005	0.008	63.275	0.035	0.035	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.003	-0.002	64.013	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	205	GLY	0	-0.049	-0.032	63.805	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.014	0.018	60.465	0.063	0.063	0.000	0.000	0.000	0.000
182	A	207	MET	0	-0.059	-0.007	56.302	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.007	0.011	58.881	0.056	0.056	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.019	-0.024	57.097	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	210	DVA	0	0.006	0.042	56.918	0.038	0.038	0.000	0.000	0.000	0.000
186	A	211	DLE	0	0.010	0.011	53.328	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.737	-0.866	55.965	5.149	5.149	0.000	0.000	0.000	0.000
188	A	213	TYR	0	0.054	0.036	49.863	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.780	-0.872	53.484	5.532	5.532	0.000	0.000	0.000	0.000
190	A	215	VAL	0	0.013	0.002	52.272	0.112	0.112	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.047	-0.041	51.074	0.194	0.194	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.793	-0.880	48.713	6.373	6.373	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.010	0.000	47.704	0.147	0.147	0.000	0.000	0.000	0.000
194	A	219	SER	0	0.006	0.000	46.384	0.135	0.135	0.000	0.000	0.000	0.000
195	A	220	LYS	1	0.794	0.896	44.939	-6.400	-6.400	0.000	0.000	0.000	0.000
196	A	221	HIS	0	0.012	0.008	42.101	0.027	0.027	0.000	0.000	0.000	0.000
197	A	222	GLY	0	0.010	0.013	41.620	0.117	0.117	0.000	0.000	0.000	0.000
198	A	223	TYR	0	-0.061	-0.047	42.653	0.006	0.006	0.000	0.000	0.000	0.000
199	A	224	THR	0	0.024	0.007	45.638	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	225	ASN	0	-0.009	0.004	44.918	-0.130	-0.130	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.037	0.007	48.426	0.030	0.030	0.000	0.000	0.000	0.000
202	A	227	TRP	0	0.025	0.015	46.574	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	228	ASP	-1	-0.836	-0.899	44.129	6.993	6.993	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.005	0.006	46.395	0.108	0.108	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.098	-0.050	44.363	-0.218	-0.218	0.000	0.000	0.000	0.000
206	A	231	PHE	0	0.030	0.000	47.300	0.035	0.035	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.851	0.920	41.625	-7.225	-7.225	0.000	0.000	0.000	0.000
208	A	233	VAL	0	-0.014	-0.008	47.762	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	234	LEU	0	-0.019	0.001	44.958	0.027	0.027	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.029	0.002	48.759	-0.140	-0.140	0.000	0.000	0.000	0.000
211	A	236	GLY	0	0.029	0.011	49.028	0.091	0.091	0.000	0.000	0.000	0.000
212	A	237	VAL	0	0.021	0.002	48.256	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	238	PRO	0	-0.038	-0.008	46.830	0.107	0.107	0.000	0.000	0.000	0.000
214	A	239	HIS	0	0.032	0.003	39.681	-0.206	-0.206	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.026	-0.024	44.606	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	241	GLU	-1	-0.915	-0.947	40.276	7.594	7.594	0.000	0.000	0.000	0.000
217	A	242	THR	0	0.035	0.005	40.103	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.004	0.027	43.492	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	244	VAL	0	-0.038	-0.013	41.980	-0.150	-0.150	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.040	-0.012	44.428	0.012	0.012	0.000	0.000	0.000	0.000
221	A	246	TYR	0	-0.023	-0.040	39.383	0.015	0.015	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.921	-0.948	40.982	7.383	7.383	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.064	-0.014	42.679	-0.168	-0.168	0.000	0.000	0.000	0.000
224	A	249	VAL	0	-0.005	-0.013	45.725	0.050	0.050	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.083	-0.068	48.383	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	251	GLU	-1	-0.797	-0.883	43.537	7.135	7.135	0.000	0.000	0.000	0.000
227	A	252	GLU	-1	-0.821	-0.905	47.659	5.728	5.728	0.000	0.000	0.000	0.000
228	A	253	THR	0	0.022	0.026	45.348	0.058	0.058	0.000	0.000	0.000	0.000
229	A	254	VAL	0	0.001	-0.006	48.317	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.927	0.959	48.690	-6.180	-6.180	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.034	-0.004	51.498	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	257	TYR	0	0.038	0.014	54.555	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	258	DGN	0	-0.033	-0.022	56.767	-0.135	-0.135	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.035	-0.008	57.256	0.078	0.078	0.000	0.000	0.000	0.000
235	A	260	SER	0	0.039	0.018	59.946	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	261	ASN	0	-0.007	-0.016	62.228	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	262	ASN	0	-0.056	-0.056	58.907	0.111	0.111	0.000	0.000	0.000	0.000
238	A	263	LEU	0	-0.006	0.042	60.611	0.028	0.028	0.000	0.000	0.000	0.000
239	A	264	THR	0	0.038	0.006	62.624	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	265	GLY	0	0.023	0.021	58.832	0.009	0.009	0.000	0.000	0.000	0.000
241	A	266	LYS	1	0.821	0.895	57.022	-5.332	-5.332	0.000	0.000	0.000	0.000
242	A	267	LYS	1	0.885	0.949	54.240	-5.750	-5.750	0.000	0.000	0.000	0.000
243	A	268	LEU	0	0.017	0.025	56.694	0.044	0.044	0.000	0.000	0.000	0.000
244	A	269	TYR	0	0.004	-0.043	51.460	0.025	0.025	0.000	0.000	0.000	0.000
245	A	270	ASN	0	0.026	-0.002	56.510	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	271	VAL	0	0.013	0.011	53.193	0.032	0.032	0.000	0.000	0.000	0.000
247	A	272	SER	0	0.006	-0.011	56.098	-0.111	-0.111	0.000	0.000	0.000	0.000
248	A	273	THR	0	0.035	0.028	54.534	0.050	0.050	0.000	0.000	0.000	0.000
249	A	274	ASN	0	-0.025	-0.013	55.849	-0.204	-0.204	0.000	0.000	0.000	0.000
250	A	275	ASP	-1	-0.767	-0.908	57.178	5.425	5.425	0.000	0.000	0.000	0.000
251	A	276	MET	0	-0.058	-0.020	59.813	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	277	HIS	0	-0.002	-0.004	59.710	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	278	ASN	0	-0.018	-0.013	54.026	0.117	0.117	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.033	0.029	56.802	0.072	0.072	0.000	0.000	0.000	0.000
255	A	280	TYR	0	0.036	0.024	58.528	0.059	0.059	0.000	0.000	0.000	0.000
256	A	281	LYS	1	0.844	0.905	53.376	-5.743	-5.743	0.000	0.000	0.000	0.000
257	A	282	TRP	0	0.044	0.052	54.329	0.006	0.006	0.000	0.000	0.000	0.000
258	A	283	SER	0	0.048	0.017	56.493	0.001	0.001	0.000	0.000	0.000	0.000
259	A	284	ASN	0	-0.038	-0.030	58.723	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.035	0.023	52.550	0.023	0.023	0.000	0.000	0.000	0.000
261	A	286	MET	0	-0.027	0.026	55.724	0.065	0.065	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.054	-0.044	56.676	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.024	-0.003	56.414	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	289	ASN	0	0.009	-0.011	54.575	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	290	SER	0	0.016	0.009	57.290	0.045	0.045	0.000	0.000	0.000	0.000
266	A	291	ASN	0	-0.034	-0.021	53.579	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	292	TYR	0	-0.052	-0.006	51.899	0.138	0.138	0.000	0.000	0.000	0.000
268	A	293	LYS	1	0.910	0.957	52.130	-5.812	-5.812	0.000	0.000	0.000	0.000
269	A	294	THR	0	0.037	-0.017	52.210	0.073	0.073	0.000	0.000	0.000	0.000
270	A	295	GLN	0	-0.046	-0.021	46.934	0.007	0.007	0.000	0.000	0.000	0.000
271	A	296	ILE	0	-0.006	-0.003	50.140	0.020	0.020	0.000	0.000	0.000	0.000
272	A	297	LEU	0	-0.015	0.002	42.691	0.030	0.030	0.000	0.000	0.000	0.000
273	A	298	LEU	0	-0.041	-0.006	45.941	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	299	THR	0	0.004	-0.001	41.688	0.140	0.140	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.896	0.925	41.046	-7.277	-7.277	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.032	-0.009	43.020	0.013	0.013	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.853	-0.913	38.226	7.803	7.803	0.000	0.000	0.000	0.000
278	A	303	GLY	0	-0.029	-0.010	39.085	0.179	0.179	0.000	0.000	0.000	0.000
279	A	304	SER	0	-0.094	-0.055	36.647	0.147	0.147	0.000	0.000	0.000	0.000
280	A	305	GLY	0	0.019	-0.005	37.509	-0.208	-0.208	0.000	0.000	0.000	0.000
281	A	306	VAL	0	0.006	0.000	38.497	0.094	0.094	0.000	0.000	0.000	0.000
282	A	307	LYS	1	0.849	0.922	37.581	-8.065	-8.065	0.000	0.000	0.000	0.000
283	A	308	LEU	0	-0.003	0.012	41.589	-0.058	-0.058	0.000	0.000	0.000	0.000
284	A	309	TYR	0	0.055	0.042	41.538	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	310	SER	0	0.019	0.010	47.047	-0.069	-0.069	0.000	0.000	0.000	0.000
286	A	311	LYS	1	0.985	0.977	49.614	-5.502	-5.502	0.000	0.000	0.000	0.000
287	A	312	ALA	0	0.049	0.032	49.864	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	313	TYR	0	-0.022	-0.009	51.860	-0.057	-0.057	0.000	0.000	0.000	0.000
289	A	314	SER	0	0.037	0.000	55.620	0.047	0.047	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.806	-0.903	58.272	4.810	4.810	0.000	0.000	0.000	0.000
291	A	316	ASN	0	-0.015	-0.022	61.376	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	317	PHE	0	0.048	0.034	57.529	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	318	LYS	1	0.845	0.934	58.053	-4.782	-4.782	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:DGL)