FMO DATABASE

FMODB ID: NNVLQ

Calculation Name: 2F4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q59045

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3227298.958194
FMO2-HF: Nuclear repulsion	3128644.522277
FMO2-HF: Total energy	-98654.435917
FMO2-MP2: Total energy	-98945.683392

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:9:ASP)

Summations of interaction energy for fragment #1(A:9: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.
19.955	22.71	4.877	-3.164	-4.469	0.023

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.996

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	11	ILE	0	-0.014	0.007	2.411	-13.660	-11.210	4.874	-3.037	-4.287	0.024
4	A	12	LEU	0	-0.005	0.011	3.827	0.096	0.401	0.003	-0.127	-0.182	-0.001
5	A	13	ASP	-1	-0.854	-0.940	5.390	39.727	39.727	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.042	-0.017	7.306	-4.177	-4.177	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.007	0.003	9.660	-0.589	-0.589	0.000	0.000	0.000	0.000
8	A	16	THR	0	-0.050	-0.052	13.086	-1.022	-1.022	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.007	-0.014	15.908	-0.495	-0.495	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.002	-0.001	19.593	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.019	0.009	22.426	0.018	0.018	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.783	-0.881	25.952	9.871	9.871	0.000	0.000	0.000	0.000
13	A	21	PHE	0	-0.069	-0.051	26.902	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.072	0.061	29.730	-0.305	-0.305	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.075	-0.070	28.787	0.208	0.208	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.084	-0.038	31.335	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.833	-0.888	33.567	8.350	8.350	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.018	-0.001	31.017	0.235	0.235	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.025	-0.023	29.647	0.297	0.297	0.000	0.000	0.000	0.000
20	A	28	VAL	0	0.058	0.031	24.395	0.378	0.378	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.017	0.010	24.959	0.495	0.495	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.003	-0.005	25.614	0.374	0.374	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.007	0.010	22.094	0.249	0.249	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.855	0.901	20.956	-12.987	-12.987	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.023	0.013	21.283	0.549	0.549	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.886	0.957	23.072	-11.322	-11.322	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.038	0.027	17.029	0.160	0.160	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.025	0.001	17.510	0.533	0.533	0.000	0.000	0.000	0.000
29	A	37	ASN	0	-0.088	-0.039	19.636	0.400	0.400	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.004	-0.005	18.358	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	39	LEU	0	0.074	0.031	14.060	0.042	0.042	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.967	1.008	16.277	-13.376	-13.376	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.865	0.949	18.702	-12.399	-12.399	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.025	0.009	16.271	-0.805	-0.805	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.078	-0.039	14.637	0.122	0.122	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.899	0.960	7.606	-33.482	-33.482	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.978	-0.999	10.252	25.433	25.433	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.033	0.014	9.535	2.910	2.910	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.918	0.967	10.814	-26.746	-26.746	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.009	-0.001	12.714	0.044	0.044	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.047	-0.017	13.778	-0.636	-0.636	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.772	-0.855	16.535	13.483	13.483	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.003	0.011	17.102	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.004	-0.026	20.498	-0.604	-0.604	0.000	0.000	0.000	0.000
45	A	53	HIS	1	0.785	0.861	22.602	-12.206	-12.206	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.851	-0.922	26.663	9.427	9.427	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.052	-0.006	26.007	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.948	0.948	29.475	-8.948	-8.948	0.000	0.000	0.000	0.000
49	A	57	PRO	0	0.054	0.013	32.621	0.120	0.120	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.035	-0.022	32.824	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.001	0.010	32.738	0.054	0.054	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.064	0.010	29.264	0.254	0.254	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.010	0.010	28.636	0.298	0.298	0.000	0.000	0.000	0.000
54	A	62	HIS	0	-0.003	0.020	28.747	0.035	0.035	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.020	0.003	26.341	0.283	0.283	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.052	0.030	24.552	0.470	0.470	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.032	-0.026	23.934	0.347	0.347	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.017	0.000	22.740	0.247	0.247	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.011	-0.014	19.927	0.550	0.550	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.042	-0.022	19.186	0.732	0.732	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.029	-0.025	19.694	0.340	0.340	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.014	-0.002	18.205	0.259	0.259	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.016	0.010	14.092	0.681	0.681	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.067	-0.034	13.424	1.177	1.177	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.027	-0.008	12.935	0.393	0.393	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.024	0.006	10.688	0.409	0.409	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.027	0.059	5.313	-0.788	-0.788	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.047	0.023	4.900	-1.513	-1.513	0.000	0.000	0.000	0.000
69	A	77	SER	0	0.003	-0.019	6.791	1.271	1.271	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.013	0.017	9.224	-1.721	-1.721	0.000	0.000	0.000	0.000
71	A	79	HIS	0	0.010	0.039	11.833	-1.299	-1.299	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.007	0.008	15.678	-0.671	-0.671	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.030	-0.017	18.965	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.028	-0.029	22.096	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.002	-0.007	25.510	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.842	-0.949	28.532	9.684	9.684	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.028	0.029	31.122	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.029	0.027	33.911	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.053	0.013	34.613	0.043	0.043	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.029	-0.031	37.755	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.045	-0.056	38.139	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.810	-0.887	34.503	8.158	8.158	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.831	0.910	32.027	-8.079	-8.079	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.865	0.929	28.647	-10.081	-10.081	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.011	0.014	25.697	0.143	0.143	0.000	0.000	0.000	0.000
86	A	94	ILE	0	-0.022	-0.011	23.511	-0.200	-0.200	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.026	0.022	17.641	0.296	0.296	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.027	0.002	17.966	-0.352	-0.352	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.729	-0.844	13.649	20.223	20.223	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.014	-0.014	12.664	-0.454	-0.454	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.852	0.905	13.464	-14.031	-14.031	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.039	-0.034	8.662	0.140	0.140	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.034	0.023	8.272	2.267	2.267	0.000	0.000	0.000	0.000
94	A	102	TYR	0	-0.076	-0.060	9.543	0.887	0.887	0.000	0.000	0.000	0.000
95	A	103	TYR	0	0.056	0.018	11.247	-1.743	-1.743	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.043	-0.017	14.018	0.043	0.043	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.036	0.014	16.907	-0.503	-0.503	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.041	-0.001	19.500	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	107	PRO	0	-0.018	0.001	23.137	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.775	-0.885	26.260	10.625	10.625	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.024	-0.032	27.758	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.044	0.017	27.725	-0.252	-0.252	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.001	0.010	24.360	0.153	0.153	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.011	-0.003	20.094	0.162	0.162	0.000	0.000	0.000	0.000
105	A	113	THR	0	0.008	-0.004	22.156	0.282	0.282	0.000	0.000	0.000	0.000
106	A	114	TYR	0	0.004	-0.006	23.374	0.136	0.136	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.025	0.011	17.281	0.138	0.138	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.041	0.025	18.285	0.622	0.622	0.000	0.000	0.000	0.000
109	A	117	GLH	0	-0.110	-0.073	19.426	0.108	0.108	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.928	0.968	17.489	-13.852	-13.852	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.003	0.009	13.309	0.461	0.461	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.013	0.009	15.274	0.683	0.683	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.057	0.023	16.678	0.871	0.871	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.758	0.901	12.724	-20.769	-20.769	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.856	0.928	17.081	-16.370	-16.370	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.006	0.004	19.516	0.561	0.561	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.007	0.028	19.045	-0.316	-0.316	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.908	0.966	22.657	-9.934	-9.934	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.086	-0.040	22.192	0.292	0.292	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.844	-0.907	25.372	9.858	9.858	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.979	-1.005	28.294	9.185	9.185	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-1.028	-1.015	24.581	12.481	12.481	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.784	0.890	21.402	-13.208	-13.208	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.076	0.024	29.212	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.914	0.936	27.261	-10.177	-10.177	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.883	-0.946	25.528	11.540	11.540	0.000	0.000	0.000	0.000
127	A	143	VAL	0	0.027	0.015	25.401	0.079	0.079	0.000	0.000	0.000	0.000
128	A	144	TYR	0	0.054	0.016	22.098	0.386	0.386	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.033	-0.010	20.459	0.675	0.675	0.000	0.000	0.000	0.000
130	A	146	VAL	0	0.004	-0.009	19.585	0.679	0.679	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.046	0.044	18.832	0.666	0.666	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.040	0.012	16.388	0.781	0.781	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.010	-0.018	14.852	1.237	1.237	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.820	-0.914	15.147	15.962	15.962	0.000	0.000	0.000	0.000
135	A	151	ILE	0	-0.010	0.005	12.181	0.651	0.651	0.000	0.000	0.000	0.000
136	A	152	LEU	0	-0.047	-0.025	9.928	1.498	1.498	0.000	0.000	0.000	0.000
137	A	153	ILE	0	-0.096	-0.044	10.921	2.217	2.217	0.000	0.000	0.000	0.000
138	A	154	ASN	0	0.006	0.005	12.769	1.237	1.237	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.065	-0.037	7.381	-0.241	-0.241	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.046	0.026	10.535	0.512	0.512	0.000	0.000	0.000	0.000
141	A	157	TYR	0	-0.031	-0.026	13.133	-0.736	-0.736	0.000	0.000	0.000	0.000
142	A	158	ASP	-1	-0.922	-0.963	16.806	16.732	16.732	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.018	-0.008	20.134	-0.277	-0.277	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.928	-0.958	23.669	10.179	10.179	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.834	-0.950	22.555	13.659	13.659	0.000	0.000	0.000	0.000
146	A	162	LEU	0	-0.042	-0.028	25.394	-0.563	-0.563	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.944	-0.961	26.065	10.175	10.175	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.946	-0.969	27.164	10.622	10.622	0.000	0.000	0.000	0.000
149	A	165	MET	0	-0.053	-0.028	22.471	0.094	0.094	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.024	0.000	27.942	-0.319	-0.319	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.915	0.952	26.017	-10.371	-10.371	0.000	0.000	0.000	0.000
152	A	168	ILE	0	-0.044	-0.015	27.950	-0.391	-0.391	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.806	-0.881	30.499	8.475	8.475	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.868	-0.936	27.435	10.384	10.384	0.000	0.000	0.000	0.000
155	A	171	THR	0	-0.049	-0.051	32.151	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.868	0.947	35.209	-7.324	-7.324	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.766	0.887	33.695	-8.395	-8.395	0.000	0.000	0.000	0.000
158	A	174	ARG	1	0.942	0.969	34.146	-8.556	-8.556	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.064	-0.027	35.994	0.205	0.205	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.075	-0.027	29.184	0.001	0.001	0.000	0.000	0.000	0.000
161	A	177	HIS	0	0.060	-0.004	30.191	0.139	0.139	0.000	0.000	0.000	0.000
162	A	178	ILE	0	-0.088	-0.016	32.683	-0.209	-0.209	0.000	0.000	0.000	0.000
163	A	179	ASP	-1	-0.789	-0.865	32.538	9.127	9.127	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.960	0.970	31.508	-9.395	-9.395	0.000	0.000	0.000	0.000
165	A	181	PHE	0	-0.109	-0.069	33.009	-0.182	-0.182	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.000	-0.012	36.782	-0.261	-0.261	0.000	0.000	0.000	0.000
167	A	183	ASN	0	0.002	0.024	34.894	-0.423	-0.423	0.000	0.000	0.000	0.000
168	A	184	ILE	0	0.044	0.020	36.016	0.145	0.145	0.000	0.000	0.000	0.000
169	A	185	ILE	0	0.047	0.041	30.644	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	186	THR	0	0.023	0.007	34.218	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.045	0.011	31.789	0.053	0.053	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.007	-0.017	32.688	0.041	0.041	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.942	0.969	27.409	-10.066	-10.066	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.802	0.898	31.659	-8.282	-8.282	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.841	-0.905	29.590	9.704	9.704	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.798	-0.901	32.401	8.426	8.426	0.000	0.000	0.000	0.000
177	A	193	VAL	0	-0.022	-0.023	35.827	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	194	THR	0	0.005	0.014	35.609	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	195	PHE	0	0.006	-0.021	37.818	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	196	LYS	1	0.840	0.935	40.256	-6.606	-6.606	0.000	0.000	0.000	0.000
181	A	197	TYR	0	0.015	0.006	42.173	0.013	0.013	0.000	0.000	0.000	0.000
182	A	198	TYR	0	0.022	0.005	40.355	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.802	-0.885	45.080	6.003	6.003	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.066	-0.054	45.630	0.175	0.175	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.014	0.003	41.784	-0.084	-0.084	0.000	0.000	0.000	0.000
186	A	202	MET	0	-0.011	0.012	45.936	-0.100	-0.100	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.013	-0.020	41.443	0.110	0.110	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.885	0.946	45.499	-6.359	-6.359	0.000	0.000	0.000	0.000
189	A	205	ILE	0	-0.028	-0.023	43.270	0.150	0.150	0.000	0.000	0.000	0.000
190	A	206	ARG	1	0.836	0.915	44.720	-6.343	-6.343	0.000	0.000	0.000	0.000
191	A	207	HIS	0	-0.040	-0.025	44.655	0.019	0.019	0.000	0.000	0.000	0.000
192	A	208	LYS	1	0.898	0.930	40.910	-7.430	-7.430	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.014	-0.004	45.869	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.071	0.049	48.904	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.037	-0.017	50.389	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.800	-0.908	49.372	6.159	6.159	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.818	0.932	47.753	-6.416	-6.416	0.000	0.000	0.000	0.000
198	A	214	ILE	0	0.030	0.015	48.694	0.102	0.102	0.000	0.000	0.000	0.000
199	A	215	ILE	0	-0.014	-0.001	44.359	-0.103	-0.103	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.938	0.958	48.212	-5.657	-5.657	0.000	0.000	0.000	0.000
201	A	217	CYS	0	-0.033	-0.007	43.364	0.039	0.039	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.955	0.983	45.010	-6.383	-6.383	0.000	0.000	0.000	0.000
203	A	219	PHE	0	-0.005	-0.003	36.950	0.112	0.112	0.000	0.000	0.000	0.000
204	A	220	VAL	0	-0.013	-0.007	39.282	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	221	LYS	1	0.820	0.922	36.420	-7.580	-7.580	0.000	0.000	0.000	0.000
206	A	222	SER	0	0.001	-0.001	35.646	0.305	0.305	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.015	-0.017	33.032	-0.153	-0.153	0.000	0.000	0.000	0.000
208	A	224	PHE	0	-0.059	-0.033	37.314	-0.219	-0.219	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.800	-0.913	40.114	7.218	7.218	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.859	-0.939	43.107	6.461	6.461	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.922	0.971	44.076	-6.800	-6.800	0.000	0.000	0.000	0.000
212	A	228	ASN	0	-0.045	-0.027	46.419	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	229	ASN	0	0.048	0.020	48.294	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.015	-0.002	44.020	0.096	0.096	0.000	0.000	0.000	0.000
215	A	231	ILE	0	0.021	0.022	39.856	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	232	CYS	0	-0.013	-0.002	39.252	0.055	0.055	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.029	-0.024	34.703	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	234	ILE	0	0.058	0.034	30.541	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	ASN	0	-0.002	-0.010	29.265	0.233	0.233	0.000	0.000	0.000	0.000
220	A	236	SER	0	0.002	-0.018	25.654	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.856	-0.910	24.280	11.383	11.383	0.000	0.000	0.000	0.000
222	A	238	GLY	0	-0.059	-0.030	25.897	0.154	0.154	0.000	0.000	0.000	0.000
223	A	239	PHE	0	-0.013	-0.013	26.458	-0.184	-0.184	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.038	-0.004	30.950	-0.103	-0.103	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.814	-0.893	32.765	8.882	8.882	0.000	0.000	0.000	0.000
226	A	242	ILE	0	-0.007	0.001	35.688	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	243	SER	0	-0.015	-0.038	38.079	0.061	0.061	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.914	0.957	40.142	-6.748	-6.748	0.000	0.000	0.000	0.000
229	A	245	PHE	0	0.016	0.008	42.299	0.069	0.069	0.000	0.000	0.000	0.000
230	A	246	MET	0	-0.050	-0.034	39.142	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.748	-0.836	42.807	6.570	6.570	0.000	0.000	0.000	0.000
232	A	248	ASN	0	0.007	0.003	40.500	0.158	0.158	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.043	0.003	40.947	-0.158	-0.158	0.000	0.000	0.000	0.000
234	A	250	SER	0	0.004	0.011	39.647	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	251	LYS	1	0.858	0.923	41.767	-6.786	-6.786	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.084	-0.043	44.763	-0.156	-0.156	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.032	-0.019	43.695	-0.161	-0.161	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.044	-0.029	45.674	-0.173	-0.173	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.044	-0.004	40.591	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.814	-0.902	39.588	7.793	7.793	0.000	0.000	0.000	0.000
241	A	257	TYR	0	-0.010	-0.021	31.973	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	258	LEU	0	-0.060	-0.044	35.187	-0.179	-0.179	0.000	0.000	0.000	0.000
243	A	259	ASP	-1	-0.761	-0.856	38.298	6.965	6.965	0.000	0.000	0.000	0.000
244	A	260	GLU	-1	-0.857	-0.932	40.116	7.070	7.070	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.035	-0.024	38.989	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	262	GLU	-1	-0.861	-0.917	41.688	6.615	6.615	0.000	0.000	0.000	0.000
247	A	263	ILE	0	-0.011	-0.008	39.925	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.969	-0.983	44.047	6.121	6.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)