FMO DATABASE

FMODB ID: 9G1V2

Calculation Name: 3VX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX6

Chain ID: A

ChEMBL ID:

UniProt ID: L7MTK3

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	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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3916186.028283
FMO2-HF: Nuclear repulsion	3807922.878592
FMO2-HF: Total energy	-108263.14969
FMO2-MP2: Total energy	-108582.138629

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
-131.251	-131.4	37.863	-19.418	-18.297	0.166

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.792 / q_NPA : -0.886

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	6	LYS	1	0.816	0.896	1.668	-107.496	-111.586	19.331	-8.947	-6.293	0.094
4	A	7	PHE	0	0.032	0.003	5.526	-3.547	-3.547	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.034	0.031	9.112	-0.378	-0.378	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.041	-0.021	12.622	0.570	0.570	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.008	-0.026	14.768	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.008	0.004	16.597	-0.899	-0.899	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.035	0.042	19.277	0.900	0.900	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.070	-0.076	22.001	-0.628	-0.628	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.036	-0.029	25.199	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.013	0.002	28.621	-0.219	-0.219	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.802	-0.881	31.015	8.679	8.679	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.059	-0.049	34.442	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.015	-0.054	37.225	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.039	0.026	32.123	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	20	PHE	0	0.034	-0.006	31.544	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.035	0.010	37.072	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.805	-0.885	38.178	7.692	7.692	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.043	-0.017	34.617	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.068	-0.075	38.335	-0.121	-0.121	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.782	0.868	41.490	-7.788	-7.788	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.088	0.053	38.624	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.751	0.902	38.330	-8.249	-8.249	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.074	-0.051	41.959	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.886	-0.937	44.748	7.010	7.010	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.024	-0.024	45.171	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.012	0.002	44.738	0.178	0.178	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.818	0.895	38.663	-8.373	-8.373	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.019	0.006	42.079	0.118	0.118	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.823	-0.902	39.236	8.448	8.448	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.004	-0.014	35.241	0.037	0.037	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.813	-0.902	36.326	8.343	8.343	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.950	-0.967	31.810	10.408	10.408	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.814	0.890	33.521	-8.653	-8.653	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.031	-0.009	32.343	0.374	0.374	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.032	-0.014	29.201	-0.193	-0.193	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.009	-0.013	30.868	0.292	0.292	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.007	-0.013	27.668	-0.151	-0.151	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.005	0.010	29.836	0.153	0.153	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.028	-0.022	24.401	0.176	0.176	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.782	-0.877	27.998	10.603	10.603	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.025	-0.028	23.631	0.389	0.389	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.052	0.002	25.529	0.317	0.317	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.028	-0.012	26.779	0.278	0.278	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.011	0.007	20.555	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.025	-0.005	23.641	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.034	-0.041	21.048	0.407	0.407	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.015	-0.001	18.914	0.315	0.315	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.013	0.010	16.870	0.999	0.999	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.029	0.024	19.683	-0.802	-0.802	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.039	0.007	22.009	0.155	0.155	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.006	0.011	23.293	-0.351	-0.351	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.016	-0.015	25.840	-0.285	-0.285	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.038	-0.005	28.052	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.979	0.977	31.486	-9.647	-9.647	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.742	-0.847	35.314	8.127	8.127	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.849	-0.906	35.012	9.155	9.155	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.002	-0.006	32.373	0.062	0.062	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.001	-0.013	33.537	0.356	0.356	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.023	0.011	36.111	0.027	0.027	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.909	0.957	35.175	-8.730	-8.730	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.000	-0.007	34.493	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.850	-0.929	37.487	8.208	8.208	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.121	-0.081	33.319	0.046	0.046	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.898	-0.936	36.020	8.221	8.221	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.870	-0.948	33.878	9.555	9.555	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.041	0.007	35.314	0.325	0.325	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.012	-0.036	33.270	0.328	0.328	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.025	0.039	27.009	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.028	-0.008	30.278	0.013	0.013	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.013	0.010	23.486	0.217	0.217	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.914	0.952	27.744	-10.620	-10.620	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.027	0.016	26.794	0.644	0.644	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.002	0.000	26.965	-0.790	-0.790	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.014	-0.006	28.396	0.378	0.378	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.059	0.028	30.171	-0.219	-0.219	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.011	0.010	31.458	0.256	0.256	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.059	0.003	29.872	-0.220	-0.220	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.035	0.007	34.876	0.099	0.099	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.032	-0.036	37.250	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.018	0.011	33.850	0.325	0.325	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.857	-0.920	34.350	8.664	8.664	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.026	0.017	34.088	0.333	0.333	0.000	0.000	0.000	0.000
85	A	88	PHE	0	-0.005	0.018	28.705	0.334	0.334	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.909	0.958	29.956	-8.911	-8.911	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.016	0.000	29.309	0.576	0.576	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.036	0.019	28.274	0.332	0.332	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.042	0.022	24.642	0.884	0.884	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.886	0.918	22.532	-11.699	-11.699	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.003	0.012	17.979	0.548	0.548	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.010	-0.010	20.815	0.937	0.937	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.045	0.022	23.476	0.123	0.123	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.015	-0.006	17.544	0.105	0.105	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.879	0.937	19.175	-13.843	-13.843	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.822	-0.889	20.173	12.298	12.298	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.851	0.921	22.539	-12.197	-12.197	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.007	-0.006	18.714	0.208	0.208	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.025	-0.029	19.563	0.186	0.186	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.827	-0.895	21.605	12.262	12.262	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.033	-0.004	20.332	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.025	-0.018	17.344	0.170	0.170	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.033	-0.032	20.282	0.253	0.253	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.914	0.929	23.809	-11.565	-11.565	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.004	-0.015	21.285	-0.280	-0.280	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.070	-0.037	20.866	0.037	0.037	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.874	-0.918	23.094	11.173	11.173	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.080	-0.045	26.270	-0.768	-0.768	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.784	-0.918	25.411	12.296	12.296	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.020	0.014	18.911	0.291	0.291	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.057	-0.063	21.696	0.497	0.497	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.845	-0.893	24.069	11.624	11.624	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.046	-0.001	17.829	0.133	0.133	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.016	-0.005	18.629	1.004	1.004	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.004	-0.013	21.314	-0.864	-0.864	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.001	0.000	21.872	0.809	0.809	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.015	-0.013	23.077	-0.549	-0.549	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.037	-0.002	24.333	0.483	0.483	0.000	0.000	0.000	0.000
119	A	122	ILE	0	-0.001	0.009	26.026	-0.306	-0.306	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.012	-0.052	28.703	0.200	0.200	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.049	-0.012	31.452	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.065	0.033	34.821	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.778	-0.880	37.433	7.791	7.791	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.052	0.006	39.766	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.942	0.983	42.760	-6.965	-6.965	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.784	0.871	40.590	-7.997	-7.997	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.046	0.031	42.097	0.086	0.086	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.797	0.898	37.442	-7.770	-7.770	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.017	0.018	34.911	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.020	-0.012	31.744	0.303	0.303	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.024	0.000	27.268	0.026	0.026	0.000	0.000	0.000	0.000
132	A	135	TRP	0	-0.029	-0.032	20.846	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.056	0.042	23.218	-0.239	-0.239	0.000	0.000	0.000	0.000
134	A	137	CYS	0	-0.052	-0.022	19.513	0.672	0.672	0.000	0.000	0.000	0.000
135	A	138	MET	0	0.043	0.028	18.508	-0.503	-0.503	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.044	-0.005	17.161	1.243	1.243	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.005	-0.001	11.821	0.774	0.774	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.008	-0.006	13.301	1.050	1.050	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.016	0.020	7.792	2.050	2.050	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.005	0.008	11.562	-1.404	-1.404	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.886	-0.973	10.796	27.588	27.588	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.004	0.007	9.714	-1.032	-1.032	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.054	-0.011	7.779	2.702	2.702	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.041	-0.021	2.545	-5.273	-2.201	1.964	-2.103	-2.933	0.028
145	A	148	TYR	0	0.038	0.016	2.073	-23.706	-22.509	3.900	-2.457	-2.641	0.036
146	A	149	GLN	0	0.015	0.025	1.993	-5.303	-5.961	12.664	-5.856	-6.151	0.008
147	A	150	ILE	0	0.014	0.010	3.850	-4.938	-4.752	0.005	-0.053	-0.138	0.000
148	A	151	ILE	0	-0.026	0.000	6.461	0.654	0.654	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.005	0.001	9.003	-1.756	-1.756	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.012	-0.014	10.807	0.677	0.677	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.876	0.943	12.508	-16.606	-16.606	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.048	0.021	15.880	0.494	0.494	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.069	-0.024	18.219	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.033	0.034	20.855	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.012	-0.026	24.451	0.114	0.114	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.886	-0.952	25.631	10.274	10.274	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.042	-0.008	26.565	-0.253	-0.253	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.858	-0.934	28.540	9.544	9.544	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.030	-0.019	25.477	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.009	-0.020	25.050	0.320	0.320	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.045	0.025	26.636	0.045	0.045	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.044	-0.020	29.800	-0.248	-0.248	0.000	0.000	0.000	0.000
163	A	166	PHE	0	0.038	0.018	22.180	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.012	-0.007	26.541	0.034	0.034	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.828	0.924	28.917	-9.757	-9.757	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.030	-0.010	28.818	0.044	0.044	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.003	-0.016	29.795	0.524	0.524	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.044	-0.004	26.740	0.202	0.202	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.040	0.020	22.011	0.071	0.071	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.020	-0.011	19.277	0.725	0.725	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.011	0.011	22.540	-0.755	-0.755	0.000	0.000	0.000	0.000
172	A	175	CYS	0	-0.046	-0.013	22.161	0.748	0.748	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.014	-0.002	22.926	-0.555	-0.555	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.032	0.016	24.559	0.341	0.341	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.041	-0.033	27.395	-0.522	-0.522	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.023	-0.008	27.345	-0.360	-0.360	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.028	-0.016	28.325	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.018	-0.006	25.930	0.248	0.248	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.012	-0.006	27.195	-0.457	-0.457	0.000	0.000	0.000	0.000
180	A	183	LYS	1	1.003	1.001	26.828	-9.525	-9.525	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.042	0.043	22.690	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.054	0.015	24.240	0.414	0.414	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.054	0.018	24.517	0.222	0.222	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.842	-0.917	25.041	11.437	11.437	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.003	-0.008	26.827	-0.214	-0.214	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.016	-0.016	20.411	0.262	0.262	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.800	0.903	22.181	-11.264	-11.264	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.009	0.000	23.929	0.198	0.198	0.000	0.000	0.000	0.000
189	A	192	CYS	0	-0.099	0.000	21.891	0.192	0.192	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.752	-0.869	22.089	12.511	12.511	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.816	0.892	18.488	-13.383	-13.383	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.043	0.026	17.502	-0.823	-0.823	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.044	-0.023	18.807	0.392	0.392	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.007	-0.015	15.727	-0.196	-0.196	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.809	0.914	19.565	-11.731	-11.731	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.688	-0.820	15.628	20.409	20.409	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.007	-0.017	17.889	-0.764	-0.764	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.079	-0.062	14.589	-0.182	-0.182	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.090	0.044	17.491	0.451	0.451	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.030	-0.006	14.239	-0.127	-0.127	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.855	0.918	13.919	-17.260	-17.260	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.853	-0.911	10.086	20.678	20.678	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.023	0.008	9.154	2.637	2.637	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.018	0.033	9.557	-1.811	-1.811	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.023	-0.031	11.712	1.696	1.696	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.004	0.003	10.919	0.991	0.991	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.016	0.008	11.916	1.305	1.305	0.000	0.000	0.000	0.000
208	A	211	THR	0	0.028	-0.005	11.050	-0.932	-0.932	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.837	0.932	7.475	-36.189	-36.189	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.001	0.007	11.233	1.044	1.044	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.045	0.023	14.355	-0.649	-0.649	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.009	0.015	8.832	-0.593	-0.593	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.046	-0.024	12.182	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.002	0.004	13.680	-0.919	-0.919	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.011	-0.011	15.680	-0.294	-0.294	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.009	-0.033	13.266	-0.276	-0.276	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.818	0.906	15.217	-20.473	-20.473	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.035	0.014	18.711	-0.818	-0.818	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.026	-0.006	19.437	-0.827	-0.827	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.012	0.028	17.647	0.972	0.972	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.809	0.885	16.635	-16.456	-16.456	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.920	-0.959	15.283	18.935	18.935	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.090	-0.071	12.655	2.438	2.438	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.026	-0.020	12.444	-1.180	-1.180	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.004	0.000	12.659	1.737	1.737	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.002	0.000	12.532	-0.966	-0.966	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.059	-0.031	15.141	0.378	0.378	0.000	0.000	0.000	0.000
228	A	231	PHE	0	0.034	0.014	11.942	-0.211	-0.211	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.027	0.008	16.975	-0.256	-0.256	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.757	0.856	14.782	-17.919	-17.919	0.000	0.000	0.000	0.000
231	A	234	SER	0	-0.048	-0.052	21.687	-0.205	-0.205	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.795	-0.868	20.772	13.673	13.673	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.845	-0.891	22.464	11.922	11.922	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.111	-0.087	17.303	0.602	0.602	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.009	-0.018	16.980	1.067	1.067	0.000	0.000	0.000	0.000
236	A	239	PHE	0	-0.012	-0.009	11.165	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.777	-0.875	15.871	15.435	15.435	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.025	-0.026	10.431	0.056	0.056	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.855	-0.891	12.036	19.986	19.986	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.028	-0.028	7.144	2.243	2.243	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.073	0.049	6.548	-2.324	-2.324	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.017	-0.019	6.982	5.894	5.894	0.000	0.000	0.000	0.000
243	A	246	ASN	0	-0.007	-0.015	4.868	-0.563	-0.419	-0.001	-0.002	-0.141	0.000
244	A	247	ASN	0	0.005	-0.032	7.160	-1.240	-1.240	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.040	0.034	9.850	-1.489	-1.489	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.030	-0.038	11.256	-2.193	-2.193	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.015	0.027	13.666	-3.057	-3.057	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.018	0.000	15.385	0.329	0.329	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.013	0.010	16.575	-0.867	-0.867	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.015	0.015	15.307	1.377	1.377	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.862	0.947	10.987	-25.263	-25.263	0.000	0.000	0.000	0.000
252	A	255	VAL	0	0.010	0.006	13.259	1.354	1.354	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.087	-0.048	11.943	1.074	1.074	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.122	0.044	14.264	-0.405	-0.405	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.056	-0.024	15.740	-1.020	-1.020	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.712	-0.800	17.437	14.478	14.478	0.000	0.000	0.000	0.000
257	A	260	LYS	1	0.851	0.933	16.920	-16.248	-16.248	0.000	0.000	0.000	0.000
258	A	261	ASN	0	0.043	0.004	20.104	-0.516	-0.516	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.014	0.001	22.409	0.391	0.391	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.050	0.025	22.121	0.690	0.690	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.027	0.032	21.801	0.422	0.422	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.852	0.916	17.682	-15.607	-15.607	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.060	0.010	16.085	0.610	0.610	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.019	-0.007	20.025	-0.400	-0.400	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.011	0.013	23.777	0.194	0.194	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.807	0.929	24.167	-12.586	-12.586	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.013	-0.023	27.819	-0.137	-0.137	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.004	0.012	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.784	-0.893	34.495	7.875	7.875	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.011	-0.002	37.352	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	274	SER	0	0.025	0.005	40.055	-0.234	-0.234	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.075	-0.023	40.669	-0.117	-0.117	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.001	0.012	42.727	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)