FMO DATABASE

FMODB ID: 1NY5Z

Calculation Name: 1CNV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CNV

Chain ID: A

ChEMBL ID:

UniProt ID: P49347

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4219757.001345
FMO2-HF: Nuclear repulsion	4107283.841765
FMO2-HF: Total energy	-112473.15958
FMO2-MP2: Total energy	-112802.348032

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:1:ASP)

Summations of interaction energy for fragment #1(A:1: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.
-97.344	-136.115	93.593	-33.186	-21.635	0.194

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.776 / q_NPA : -0.812

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	3	SER	0	-0.045	-0.033	1.605	-37.813	-55.193	38.876	-14.052	-7.445	0.099
4	A	4	SER	0	-0.059	-0.072	1.552	-39.458	-57.416	35.880	-11.669	-6.252	0.066
5	A	5	THR	0	-0.051	-0.026	3.646	-11.829	-11.641	0.041	0.073	-0.301	0.002
6	A	6	GLU	-1	-0.817	-0.897	6.445	22.018	22.018	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	-0.016	9.597	-0.477	-0.477	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.016	0.014	12.783	-1.088	-1.088	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.050	-0.021	16.113	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.019	-0.024	19.687	-0.508	-0.508	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.022	-0.036	23.084	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.003	-0.010	25.960	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.064	-0.031	29.707	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.780	0.857	31.345	-8.747	-8.747	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.813	-0.889	31.420	9.603	9.603	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.772	-0.892	27.394	12.250	12.250	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.023	-0.010	27.743	0.404	0.404	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.007	0.005	29.590	0.066	0.066	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.046	0.046	25.150	0.446	0.446	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.859	0.887	25.821	-9.741	-9.741	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.884	-0.958	26.014	11.420	11.420	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.044	-0.031	22.594	0.499	0.499	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.062	-0.027	21.375	1.072	1.072	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.906	0.944	21.034	-10.897	-10.897	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.064	-0.028	20.495	0.347	0.347	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.076	-0.037	17.129	0.759	0.759	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.023	-0.022	15.877	1.257	1.257	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.036	-0.039	15.136	0.674	0.674	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.853	0.919	12.253	-20.789	-20.789	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.010	0.023	14.305	-0.787	-0.787	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.004	-0.010	17.547	0.094	0.094	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.010	0.010	17.877	-0.495	-0.495	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.015	0.013	22.994	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.047	-0.028	25.659	0.090	0.090	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.012	-0.005	26.105	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	0.001	30.153	-0.357	-0.357	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.782	-0.884	32.290	9.088	9.088	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.833	0.907	34.131	-8.582	-8.582	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.005	-0.013	31.960	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.113	0.050	37.918	0.087	0.087	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.102	-0.035	35.757	-0.307	-0.307	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.895	-0.939	42.864	6.586	6.586	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.006	40.498	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.803	0.865	41.059	-7.119	-7.119	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.879	0.928	40.345	-7.764	-7.764	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.017	0.027	36.580	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.873	-0.928	38.220	8.306	8.306	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.058	-0.030	32.131	0.110	0.110	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.881	-0.953	35.626	7.876	7.876	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	-0.006	31.181	0.234	0.234	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.787	-0.885	34.534	8.511	8.511	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.041	0.013	35.369	0.201	0.201	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.060	-0.020	32.682	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	CYS	0	0.006	-0.024	34.912	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.119	0.058	37.602	0.149	0.149	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.020	-0.024	39.960	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.031	-0.003	41.974	-0.141	-0.141	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.029	0.006	39.318	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.024	-0.005	42.756	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.006	-0.008	37.582	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.027	0.023	40.155	0.118	0.118	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.055	0.031	35.063	0.272	0.272	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.037	-0.011	34.733	0.143	0.143	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.005	-0.012	30.992	0.189	0.189	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.819	-0.883	31.324	9.601	9.601	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.009	-0.019	31.390	0.335	0.335	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.013	0.002	29.168	0.530	0.530	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.057	0.029	26.859	0.520	0.520	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.842	0.918	26.298	-9.318	-9.318	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.848	-0.897	27.081	10.910	10.910	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.019	-0.006	22.071	0.183	0.183	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.858	0.938	22.357	-10.970	-10.970	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.056	-0.011	21.012	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.026	0.013	18.328	0.938	0.938	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.093	-0.033	17.213	1.418	1.418	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.920	0.949	16.439	-17.866	-17.866	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.019	-0.020	19.789	0.161	0.161	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.047	0.020	18.192	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.025	-0.003	23.379	-0.262	-0.262	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.010	-0.005	24.757	0.217	0.217	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.030	-0.021	26.138	-0.549	-0.549	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.014	-0.006	28.009	0.260	0.260	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.049	0.015	28.045	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.052	-0.023	27.875	-0.368	-0.368	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.836	0.916	30.696	-9.589	-9.589	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.066	0.033	33.541	0.191	0.191	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.109	-0.064	36.236	-0.256	-0.256	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.031	0.009	31.103	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.005	-0.027	35.770	0.042	0.042	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.037	0.022	33.659	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.044	0.002	38.678	-0.213	-0.213	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.021	0.009	37.513	0.194	0.194	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.901	-0.945	38.200	7.490	7.490	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.018	-0.030	37.470	0.149	0.149	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.016	0.014	34.412	0.174	0.174	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.816	0.900	34.933	-8.458	-8.458	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.781	-0.867	36.645	7.674	7.674	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.040	-0.017	33.514	0.073	0.073	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.044	0.022	32.433	0.234	0.234	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.804	-0.910	33.094	8.964	8.964	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.090	-0.030	35.651	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.020	-0.007	29.858	0.058	0.058	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.062	0.030	31.379	0.371	0.371	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.078	-0.037	32.475	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.058	-0.044	34.839	-0.263	-0.263	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.014	-0.003	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.013	0.030	26.469	0.392	0.392	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.006	-0.027	29.400	0.038	0.038	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.889	-0.926	31.982	9.463	9.463	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.922	0.967	34.311	-8.289	-8.289	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.889	0.931	37.086	-8.063	-8.063	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.859	-0.933	37.408	8.522	8.522	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.000	-0.005	36.797	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.008	0.000	35.164	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.010	-0.006	30.171	0.065	0.065	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.020	0.012	34.038	0.153	0.153	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.859	0.938	35.593	-8.742	-8.742	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.026	-0.018	30.051	0.202	0.202	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.023	0.010	28.526	-0.239	-0.239	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.019	-0.005	25.572	0.386	0.386	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.768	-0.873	20.460	14.847	14.847	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.038	0.019	21.551	0.503	0.503	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.043	-0.004	23.080	-0.343	-0.343	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.003	0.011	19.802	0.421	0.421	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.032	0.001	23.385	-0.466	-0.466	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.763	-0.868	24.047	12.952	12.952	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.006	-0.001	25.257	-0.406	-0.406	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.094	-0.068	25.673	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.912	0.941	28.761	-9.197	-9.197	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.002	0.031	31.398	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.078	-0.047	34.186	-0.151	-0.151	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.821	-0.887	36.329	8.201	8.201	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.852	-0.934	32.735	8.825	8.825	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.013	0.007	33.200	0.200	0.200	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.026	-0.031	34.566	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	139	TRP	0	-0.003	-0.018	29.418	0.243	0.243	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.789	-0.887	29.030	9.840	9.840	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.027	-0.018	30.061	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.012	0.020	30.288	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.030	-0.006	24.103	0.123	0.123	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.809	-0.893	27.786	11.024	11.024	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.816	-0.914	29.783	8.844	8.844	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.031	-0.010	27.755	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.067	-0.043	23.935	0.386	0.386	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.004	-0.005	27.550	0.024	0.024	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.049	-0.011	30.768	-0.130	-0.130	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.804	0.895	20.745	-14.138	-14.138	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.823	-0.897	27.112	11.325	11.325	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.059	-0.023	29.151	-0.179	-0.179	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.052	-0.033	31.078	-0.358	-0.358	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.080	-0.042	28.253	0.295	0.295	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.062	-0.022	26.931	0.136	0.136	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.018	-0.027	22.152	0.163	0.163	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.011	0.018	21.569	0.737	0.737	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.034	-0.023	16.818	0.164	0.164	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.005	0.007	20.723	-0.578	-0.578	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.013	-0.031	18.656	0.622	0.622	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.053	0.033	19.571	-0.815	-0.815	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.014	0.001	19.381	1.042	1.042	0.000	0.000	0.000	0.000
160	A	163	PRO	0	0.005	0.029	19.461	-0.665	-0.665	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.018	0.008	21.287	0.501	0.501	0.000	0.000	0.000	0.000
162	A	165	CYS	0	-0.067	-0.041	19.429	0.323	0.323	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.001	0.010	20.661	0.298	0.298	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.015	0.001	21.507	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.005	-0.006	23.659	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.788	-0.913	24.053	11.857	11.857	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.911	-0.932	26.027	9.359	9.359	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.040	-0.050	28.399	-0.306	-0.306	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.034	-0.014	23.764	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.888	-0.932	24.725	12.088	12.088	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.012	-0.020	25.873	0.218	0.218	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.028	0.017	26.063	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.020	0.003	20.525	0.360	0.360	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.086	-0.057	22.651	0.412	0.412	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.049	-0.030	24.858	0.046	0.046	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.848	0.925	21.061	-12.628	-12.628	0.000	0.000	0.000	0.000
177	A	180	HIS	1	0.829	0.893	21.391	-11.306	-11.306	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.008	0.022	19.541	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.794	-0.889	17.111	15.593	15.593	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.090	-0.065	11.962	1.066	1.066	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.004	-0.005	14.850	-1.288	-1.288	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.019	-0.023	14.501	1.469	1.469	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.007	0.017	15.779	-0.961	-0.961	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.923	0.968	17.148	-12.268	-12.268	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.038	-0.033	14.380	-0.657	-0.657	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.080	-0.088	19.068	-0.292	-0.292	0.000	0.000	0.000	0.000
187	A	190	ASN	0	0.000	0.008	22.338	-0.414	-0.414	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.703	-0.828	24.183	11.193	11.193	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.935	0.954	24.229	-9.582	-9.582	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.081	-0.044	25.522	0.085	0.085	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.040	0.024	19.692	0.878	0.878	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.008	-0.005	17.551	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.042	-0.023	19.693	-0.900	-0.900	0.000	0.000	0.000	0.000
194	A	198	THR	0	0.021	-0.008	21.486	0.571	0.571	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.019	0.028	21.279	-0.529	-0.529	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.054	-0.029	21.075	0.358	0.358	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.068	0.027	14.432	-0.256	-0.256	0.000	0.000	0.000	0.000
198	A	202	GLN	0	0.010	-0.005	17.357	0.744	0.744	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.870	0.941	19.116	-11.532	-11.532	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.075	0.050	14.826	0.024	0.024	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.856	0.929	12.948	-17.835	-17.835	0.000	0.000	0.000	0.000
202	A	206	ASN	0	0.004	-0.004	15.212	0.654	0.654	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.033	0.032	17.991	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	208	TRP	0	0.008	-0.007	8.753	-0.223	-0.223	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.039	-0.013	14.297	0.397	0.397	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.008	-0.014	15.185	-0.283	-0.283	0.000	0.000	0.000	0.000
207	A	211	TRP	0	0.053	0.020	15.681	-0.164	-0.164	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.079	-0.033	11.370	0.069	0.069	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.754	0.843	13.551	-18.648	-18.648	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.018	0.017	17.566	-0.372	-0.372	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.057	0.040	15.999	-0.578	-0.578	0.000	0.000	0.000	0.000
212	A	216	TYR	0	-0.076	-0.024	16.477	0.879	0.879	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.102	0.048	16.002	-0.626	-0.626	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.849	0.916	13.257	-15.535	-15.535	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.823	-0.913	10.812	20.716	20.716	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.834	0.912	1.877	-83.483	-90.607	16.134	-5.647	-3.364	0.041
217	A	221	ASN	0	0.032	0.026	8.696	0.316	0.316	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.000	0.013	10.444	-1.906	-1.906	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.010	0.005	9.933	3.325	3.325	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.049	-0.027	10.069	-1.739	-1.739	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.770	-0.846	13.530	15.869	15.869	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.014	-0.022	14.368	-0.598	-0.598	0.000	0.000	0.000	0.000
223	A	227	PRO	0	-0.017	0.013	18.232	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.022	-0.001	20.260	0.396	0.396	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.011	-0.003	21.265	-0.258	-0.258	0.000	0.000	0.000	0.000
226	A	230	GLN	0	0.015	-0.007	24.262	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.017	0.013	26.121	-0.246	-0.246	0.000	0.000	0.000	0.000
228	A	232	THR	0	-0.020	-0.011	24.853	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.017	-0.008	24.568	0.153	0.153	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.025	0.026	26.619	0.022	0.022	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.002	0.010	28.568	-0.304	-0.304	0.000	0.000	0.000	0.000
232	A	236	GLY	0	-0.047	-0.023	25.890	0.006	0.006	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.069	0.011	21.576	0.085	0.085	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.017	0.005	20.099	0.648	0.648	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.004	0.003	15.500	-0.299	-0.299	0.000	0.000	0.000	0.000
236	A	240	PRO	0	0.022	0.024	18.228	0.547	0.547	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.058	0.026	15.616	0.730	0.730	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.023	0.011	14.371	1.451	1.451	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.021	0.018	14.993	0.841	0.841	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.010	0.003	11.667	0.600	0.600	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.036	0.008	8.882	1.241	1.241	0.000	0.000	0.000	0.000
242	A	246	GLY	0	0.012	0.011	10.224	1.719	1.719	0.000	0.000	0.000	0.000
243	A	247	GLN	0	-0.075	-0.055	12.792	-0.861	-0.861	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.022	-0.003	11.723	-0.844	-0.844	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.050	0.023	6.793	-0.215	-0.215	0.000	0.000	0.000	0.000
246	A	250	PRO	0	-0.007	-0.004	7.154	1.444	1.444	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.039	-0.005	8.174	-1.067	-1.067	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.003	0.016	8.002	-2.532	-2.532	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.014	-0.018	8.344	1.705	1.705	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.798	-0.881	8.857	21.771	21.771	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.002	0.026	2.995	1.269	1.749	0.099	-0.141	-0.438	0.000
252	A	256	GLN	0	0.029	-0.013	2.579	6.543	8.920	2.563	-1.609	-3.331	-0.014
253	A	257	THR	0	-0.031	-0.019	3.762	1.528	1.811	0.001	-0.050	-0.235	0.000
254	A	258	ARG	1	0.808	0.892	6.492	-22.848	-22.848	0.000	0.000	0.000	0.000
255	A	259	TYR	0	-0.030	-0.032	4.260	-6.116	-5.812	0.000	-0.089	-0.214	0.000
256	A	260	ALA	0	0.014	0.017	5.090	8.625	8.684	-0.001	-0.002	-0.055	0.000
257	A	261	GLY	0	0.035	0.014	7.093	3.679	3.679	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.048	-0.020	8.739	-2.257	-2.257	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.012	0.003	12.159	-0.242	-0.242	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.026	-0.010	15.879	-0.352	-0.352	0.000	0.000	0.000	0.000
261	A	265	TRP	0	0.062	0.042	18.829	-0.544	-0.544	0.000	0.000	0.000	0.000
262	A	266	ASN	0	0.044	0.009	22.342	0.229	0.229	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.901	0.955	22.640	-13.335	-13.335	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.027	-0.024	23.992	0.140	0.140	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.029	0.020	24.619	0.022	0.022	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.746	-0.814	19.979	17.148	17.148	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.890	0.954	22.519	-11.298	-11.298	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.912	-0.943	25.119	10.841	10.841	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.069	-0.057	22.881	0.052	0.052	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.011	0.006	21.508	0.183	0.183	0.000	0.000	0.000	0.000
271	A	275	TYR	0	-0.032	-0.021	15.561	1.308	1.308	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.026	-0.027	15.676	1.232	1.232	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.019	0.010	15.032	1.503	1.503	0.000	0.000	0.000	0.000
274	A	278	ASN	0	-0.058	-0.028	15.828	0.771	0.771	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.001	0.007	11.077	0.850	0.850	0.000	0.000	0.000	0.000
276	A	280	ILE	0	0.035	0.021	11.175	2.381	2.381	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.863	0.932	11.291	-15.981	-15.981	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.082	-0.048	11.299	-1.368	-1.368	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.045	0.001	6.731	4.712	4.712	0.000	0.000	0.000	0.000

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