FMO DATABASE

FMODB ID: GN9Q1

Calculation Name: 3JS6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JS6

Chain ID: A

ChEMBL ID:

UniProt ID: O87364

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:

Apendix: None

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4728591.896041
FMO2-HF: Nuclear repulsion	4602547.491002
FMO2-HF: Total energy	-126044.40504
FMO2-MP2: Total energy	-126414.066301

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-10.867	-7.578	1.652	-2.133	-2.805	-0.003

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.008

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	4	VAL	0	-0.018	-0.010	2.223	1.119	3.117	1.620	-1.601	-2.017	0.000
4	A	5	TYR	0	0.019	-0.003	4.709	-0.422	-0.371	-0.001	-0.010	-0.039	0.000
5	A	6	VAL	0	0.015	-0.003	8.528	0.257	0.257	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.036	0.009	11.330	0.073	0.073	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.001	0.014	14.176	0.047	0.047	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.001	-0.014	17.459	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.861	-0.932	20.299	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.002	0.002	21.178	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.047	0.017	26.097	0.012	0.012	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.013	-0.029	29.409	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.052	0.044	33.057	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.014	0.005	30.022	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.004	0.011	24.221	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.846	0.932	24.646	0.123	0.123	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.022	-0.002	20.831	0.013	0.013	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.815	0.889	18.424	0.572	0.572	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.014	0.010	12.144	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.021	0.026	12.449	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.941	-0.976	15.601	-0.637	-0.637	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.902	-0.931	18.370	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.877	0.924	19.702	0.291	0.291	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.015	0.009	20.684	0.023	0.023	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.000	-0.016	24.695	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.005	0.030	25.873	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.006	-0.004	29.300	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.021	-0.014	29.963	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.784	0.875	30.984	0.039	0.039	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.012	0.004	28.133	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.005	-0.002	31.746	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.907	0.952	32.067	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.882	0.942	32.698	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.009	-0.007	35.251	0.007	0.007	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.026	-0.002	38.166	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.986	-0.959	40.849	0.023	0.023	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.032	-0.031	41.787	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.006	-0.005	40.968	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.023	-0.010	44.892	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.041	0.010	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.835	0.925	40.517	0.022	0.022	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.063	0.033	38.214	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.072	-0.022	39.168	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.036	-0.024	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.835	-0.925	39.461	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.117	-0.051	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.961	0.979	32.106	0.074	0.074	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.049	-0.028	34.285	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.850	-0.929	29.124	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.087	-0.058	29.736	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.003	0.015	25.825	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.891	-0.960	27.513	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.000	-0.006	22.035	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.009	0.025	24.392	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.006	-0.005	21.478	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.033	-0.041	20.186	0.028	0.028	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.036	0.022	22.484	0.008	0.008	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.004	0.006	25.189	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.053	0.005	27.936	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.959	-0.957	30.155	0.096	0.096	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-1.017	-1.034	29.669	0.068	0.068	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.036	0.041	29.221	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.002	-0.006	26.100	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.032	-0.009	28.924	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.002	-0.008	24.559	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.086	0.029	28.252	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.010	-0.004	29.543	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.862	-0.905	32.123	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.002	0.015	32.485	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.820	-0.927	34.393	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.851	0.918	37.370	0.073	0.073	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.013	0.000	34.244	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.016	0.039	35.794	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.010	-0.009	38.590	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.026	-0.013	36.580	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.012	0.024	35.770	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.914	0.946	35.485	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.832	-0.898	34.746	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.027	-0.015	29.987	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.063	-0.034	32.399	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.039	0.006	31.983	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.018	-0.016	33.687	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.060	0.023	33.162	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.855	-0.920	32.487	0.041	0.041	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.901	0.946	27.591	0.024	0.024	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.060	-0.033	26.004	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.823	-0.890	27.940	0.113	0.113	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.050	-0.025	30.575	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.842	0.914	29.931	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.002	0.030	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.074	0.038	25.327	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.939	0.970	25.414	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.792	-0.902	24.590	0.083	0.083	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.002	0.006	25.145	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.041	-0.018	20.610	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.775	-0.860	20.048	0.164	0.164	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.006	0.004	20.622	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.012	-0.005	21.595	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.006	-0.010	15.516	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.013	-0.004	17.037	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.014	-0.015	18.668	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.013	0.000	15.947	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.000	-0.005	14.214	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.844	0.915	15.223	0.116	0.116	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.915	-0.956	16.702	-0.324	-0.324	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.069	-0.006	10.694	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.009	-0.012	13.403	0.123	0.123	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.835	-0.912	9.451	-0.958	-0.958	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.913	-0.956	12.866	0.222	0.222	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.063	-0.034	8.325	0.099	0.099	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.024	0.022	9.111	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.022	-0.024	4.730	0.848	0.940	-0.001	-0.001	-0.089	0.000
113	A	114	VAL	0	0.055	0.025	6.793	-0.587	-0.587	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.020	0.014	7.865	0.411	0.411	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.017	0.001	10.154	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.015	-0.001	13.922	0.055	0.055	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.012	-0.030	16.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.017	0.003	20.120	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.062	-0.006	23.613	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.009	-0.002	26.696	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.076	0.009	29.994	0.005	0.005	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.022	0.008	31.201	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.804	-0.903	29.848	0.015	0.015	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.053	-0.010	24.648	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.050	0.021	27.727	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.093	-0.026	28.681	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.870	-0.949	28.620	0.081	0.081	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.886	0.933	28.450	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.071	0.037	22.485	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.008	0.001	23.736	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.816	0.880	23.667	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.014	0.009	22.681	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.862	-0.960	18.097	0.292	0.292	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.975	0.997	19.045	-0.194	-0.194	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.149	-0.052	20.365	0.027	0.027	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.007	-0.008	17.077	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.022	-0.008	13.989	0.098	0.098	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.917	0.968	15.168	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.013	-0.045	12.208	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.679	0.813	14.427	-0.296	-0.296	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.030	0.031	15.741	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.022	-0.015	17.818	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.892	-0.939	19.126	0.073	0.073	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.015	-0.010	18.907	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.795	-0.897	22.784	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.003	0.001	25.451	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.053	-0.026	19.277	0.012	0.012	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.001	0.003	19.273	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.891	0.967	14.592	0.158	0.158	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.016	-0.003	12.143	0.055	0.055	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.001	0.002	11.603	0.015	0.015	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.020	0.024	8.338	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.005	0.009	9.115	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.903	0.942	5.073	-3.087	-3.087	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.028	0.009	8.540	0.021	0.021	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.012	0.017	11.393	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.916	0.961	14.735	0.122	0.122	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.026	0.010	16.969	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.046	-0.019	20.651	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.051	0.024	23.361	0.008	0.008	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.010	-0.016	26.444	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.033	0.033	27.458	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.004	0.002	25.092	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.005	0.006	23.774	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.001	-0.022	24.729	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.010	0.011	27.797	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.007	-0.008	21.534	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.812	-0.876	24.151	-0.317	-0.317	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.015	-0.001	25.200	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.031	-0.006	26.458	0.015	0.015	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.040	-0.007	18.405	0.012	0.012	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.836	-0.905	21.781	-0.437	-0.437	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.047	-0.030	18.465	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.019	0.003	17.434	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.883	0.946	18.201	0.457	0.457	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.048	0.026	21.700	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.009	-0.009	24.662	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.972	0.960	27.874	0.242	0.242	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.043	0.032	30.047	0.010	0.010	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.050	0.031	26.862	0.008	0.008	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.087	-0.078	27.760	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-1.012	-1.012	30.311	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.071	0.055	33.552	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.801	0.906	35.003	0.075	0.075	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.010	-0.003	33.444	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.024	-0.001	35.564	0.007	0.007	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.061	-0.017	31.643	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.029	0.013	34.949	0.010	0.010	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.922	-0.976	33.977	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.039	0.019	36.753	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.072	0.030	37.534	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.015	-0.028	38.357	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.013	-0.017	40.105	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.038	-0.001	39.087	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.009	0.003	40.285	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.050	-0.018	36.329	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.045	0.034	37.903	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.832	-0.910	33.953	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.056	0.024	35.494	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.059	-0.022	29.416	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.096	0.046	34.182	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.027	0.000	32.800	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.038	-0.017	26.717	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.895	0.959	29.297	0.065	0.065	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.829	0.907	31.538	0.054	0.054	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.014	-0.003	33.340	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.935	-0.973	37.111	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.963	-0.979	38.535	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.847	-0.939	40.192	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.042	-0.018	37.619	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.010	-0.004	39.754	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.018	-0.012	39.574	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.017	0.038	42.132	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.033	-0.036	43.642	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.864	0.922	44.911	0.049	0.049	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.024	0.030	42.953	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.003	-0.020	41.106	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.001	0.005	42.156	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.845	-0.934	45.460	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.050	-0.008	46.656	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.087	0.032	43.405	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.857	0.921	49.043	0.043	0.043	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.940	0.985	51.270	0.046	0.046	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.103	0.080	50.342	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.064	-0.056	52.622	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.117	-0.048	54.571	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.014	0.006	57.149	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.000	0.016	56.285	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.117	-0.057	59.219	0.002	0.002	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.001	-0.029	52.432	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	PRO	0	0.041	0.024	48.106	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ARG	1	0.964	0.965	46.941	0.040	0.040	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.031	-0.014	47.852	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.032	0.057	49.127	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.958	-0.991	42.669	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.858	0.935	44.414	0.065	0.065	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.042	0.024	47.125	0.003	0.003	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.022	-0.018	44.676	0.004	0.004	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.942	-0.960	47.279	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	262	PHE	0	0.035	0.013	50.747	0.001	0.001	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.961	0.973	54.549	0.061	0.061	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.961	-0.984	55.411	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	265	GLU	-1	-0.794	-0.912	56.015	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	266	PHE	0	-0.014	-0.008	47.389	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	TYR	0	0.003	-0.025	52.005	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	268	LYS	1	0.980	1.008	53.839	0.055	0.055	0.000	0.000	0.000	0.000
247	A	269	GLU	-1	-0.821	-0.940	51.733	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.064	-0.016	48.193	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.905	-0.941	50.420	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.021	-0.003	52.736	0.001	0.001	0.000	0.000	0.000	0.000
251	A	273	LEU	0	-0.083	-0.031	45.476	0.001	0.001	0.000	0.000	0.000	0.000
252	A	274	ILE	0	0.012	-0.014	46.828	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.871	-0.923	48.749	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	276	GLU	-1	-0.869	-0.908	49.267	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	277	VAL	0	-0.056	-0.038	43.823	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	MET	0	0.001	0.003	43.473	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.028	0.009	47.724	0.001	0.001	0.000	0.000	0.000	0.000
258	A	280	ASN	0	-0.026	-0.029	46.916	0.004	0.004	0.000	0.000	0.000	0.000
259	A	281	PHE	0	-0.015	-0.016	40.098	0.001	0.001	0.000	0.000	0.000	0.000
260	A	282	GLU	-1	-0.926	-0.956	45.856	-0.058	-0.058	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.097	-0.030	48.649	0.002	0.002	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.079	-0.031	43.776	0.003	0.003	0.000	0.000	0.000	0.000
263	A	285	VAL	0	-0.032	-0.009	41.387	0.000	0.000	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.027	0.015	44.067	0.000	0.000	0.000	0.000	0.000	0.000
265	A	287	ASN	0	0.052	0.019	46.743	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.073	0.049	44.550	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	289	ASN	0	-0.048	-0.034	44.612	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	290	SER	0	-0.149	-0.076	43.801	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	291	ILE	0	-0.027	-0.013	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.810	-0.884	36.683	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.803	0.886	34.103	0.154	0.154	0.000	0.000	0.000	0.000
272	A	294	ILE	0	0.029	0.028	37.032	0.004	0.004	0.000	0.000	0.000	0.000
273	A	295	ILE	0	-0.022	-0.008	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.008	0.000	35.122	0.009	0.009	0.000	0.000	0.000	0.000
275	A	297	THR	0	0.012	-0.016	31.645	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.074	0.048	33.673	0.011	0.011	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.058	-0.035	35.256	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	300	GLY	0	-0.007	-0.028	36.967	0.000	0.000	0.000	0.000	0.000	0.000
279	A	301	ALA	0	-0.004	0.010	36.628	0.002	0.002	0.000	0.000	0.000	0.000
280	A	302	ASN	0	0.007	-0.028	36.420	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.043	0.011	39.760	0.002	0.002	0.000	0.000	0.000	0.000
282	A	304	HIS	1	0.884	0.933	42.374	0.087	0.087	0.000	0.000	0.000	0.000
283	A	305	PHE	0	0.064	0.047	39.247	0.003	0.003	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.851	-0.920	41.993	-0.112	-0.112	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.016	-0.041	44.891	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	LEU	0	-0.018	-0.007	42.194	0.003	0.003	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.005	-0.003	42.702	0.000	0.000	0.000	0.000	0.000	0.000
288	A	310	HIS	0	-0.102	-0.058	44.951	0.000	0.000	0.000	0.000	0.000	0.000
289	A	311	TYR	0	-0.081	-0.018	47.620	0.003	0.003	0.000	0.000	0.000	0.000
290	A	312	TYR	0	0.036	-0.007	46.081	0.003	0.003	0.000	0.000	0.000	0.000
291	A	313	SER	0	-0.001	0.006	45.639	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	314	ASP	-1	-0.977	-0.986	42.460	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.056	0.032	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.008	-0.015	39.286	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.862	-0.931	32.744	-0.196	-0.196	0.000	0.000	0.000	0.000
296	A	318	LYS	1	0.873	0.945	34.640	0.165	0.165	0.000	0.000	0.000	0.000
297	A	319	ALA	0	0.028	0.030	29.837	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	320	ASP	-1	-0.879	-0.944	30.872	-0.198	-0.198	0.000	0.000	0.000	0.000
299	A	321	ASP	-1	-0.899	-0.973	28.943	-0.229	-0.229	0.000	0.000	0.000	0.000
300	A	322	SER	0	0.043	0.011	29.337	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	323	GLN	0	-0.053	-0.011	28.976	0.016	0.016	0.000	0.000	0.000	0.000
302	A	324	PHE	0	-0.020	-0.039	24.422	0.000	0.000	0.000	0.000	0.000	0.000
303	A	325	SER	0	0.006	0.007	24.899	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	326	ASN	0	0.012	0.026	25.062	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	327	VAL	0	0.012	0.004	20.170	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	328	ARG	1	0.823	0.894	20.372	0.243	0.243	0.000	0.000	0.000	0.000
307	A	329	GLY	0	0.017	0.019	20.700	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	330	TYR	0	-0.041	-0.045	19.108	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	331	GLU	-1	-0.817	-0.898	15.678	-0.648	-0.648	0.000	0.000	0.000	0.000
310	A	332	LYS	1	0.891	0.955	15.425	0.301	0.301	0.000	0.000	0.000	0.000
311	A	333	LEU	0	-0.035	-0.023	15.854	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.015	0.004	13.503	0.017	0.017	0.000	0.000	0.000	0.000
313	A	335	GLU	-1	-0.871	-0.937	11.388	-1.470	-1.470	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.085	-0.028	10.875	-0.161	-0.161	0.000	0.000	0.000	0.000
315	A	337	LEU	0	-0.078	-0.034	10.751	0.033	0.033	0.000	0.000	0.000	0.000
316	A	338	LYS	1	0.964	0.981	6.108	3.548	3.548	0.000	0.000	0.000	0.000
317	A	339	ASN	0	0.012	0.006	6.508	-0.603	-0.603	0.000	0.000	0.000	0.000
318	A	340	LYS	1	0.904	0.956	8.042	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	341	VAL	0	-0.048	-0.026	4.594	0.251	0.314	-0.001	-0.002	-0.060	0.000
320	A	342	GLU	-1	-0.958	-0.972	3.343	-8.942	-7.948	0.036	-0.515	-0.514	-0.003
321	A	343	GLN	0	-0.085	-0.025	4.518	0.467	0.558	-0.001	-0.004	-0.086	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)