FMO DATABASE

FMODB ID: 3JK8L

Calculation Name: 3NT8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NT8

Chain ID: A

ChEMBL ID:

UniProt ID: O76744

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6424287.856567
FMO2-HF: Nuclear repulsion	6265785.140186
FMO2-HF: Total energy	-158502.716381
FMO2-MP2: Total energy	-158943.577726

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:24:SER)

Summations of interaction energy for fragment #1(A:24: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.
-1.267	1.036	-0.001	-1.08	-1.22	0

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.005

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].
3	A	26	GLY	0	0.009	0.006	3.235	0.203	2.247	0.001	-1.046	-0.999
4	A	27	CYS	0	-0.043	-0.019	4.076	1.531	1.715	-0.001	-0.034	-0.148
5	A	28	SER	0	0.060	0.023	7.632	-0.141	-0.141	0.000	0.000	0.000
6	A	29	ASN	0	-0.076	-0.037	10.194	0.197	0.197	0.000	0.000	0.000
7	A	30	SER	0	0.028	0.010	11.634	-0.185	-0.185	0.000	0.000	0.000
8	A	31	GLY	0	-0.038	-0.009	13.921	0.054	0.054	0.000	0.000	0.000
9	A	32	ILE	0	-0.070	-0.028	11.594	0.094	0.094	0.000	0.000	0.000
10	A	33	THR	0	0.003	-0.028	10.826	-0.165	-0.165	0.000	0.000	0.000
11	A	34	ASP	-1	-0.789	-0.902	5.246	-4.186	-4.186	0.000	0.000	0.000
12	A	35	SER	0	0.009	0.005	7.080	0.117	0.117	0.000	0.000	0.000
13	A	36	ASP	-1	-0.776	-0.873	9.142	-0.610	-0.610	0.000	0.000	0.000
14	A	37	ARG	1	0.749	0.837	7.034	2.295	2.295	0.000	0.000	0.000
15	A	38	GLN	0	-0.066	-0.049	5.162	-0.155	-0.080	-0.001	0.000	-0.073
16	A	39	ALA	0	0.018	0.014	7.854	0.235	0.235	0.000	0.000	0.000
17	A	40	PHE	0	0.028	-0.013	11.631	0.142	0.142	0.000	0.000	0.000
18	A	41	LEU	0	-0.013	0.004	7.222	0.136	0.136	0.000	0.000	0.000
19	A	42	ASP	-1	-0.818	-0.904	9.826	-0.132	-0.132	0.000	0.000	0.000
20	A	43	PHE	0	-0.043	-0.007	11.887	0.068	0.068	0.000	0.000	0.000
21	A	44	HIS	0	0.014	0.000	14.435	0.059	0.059	0.000	0.000	0.000
22	A	45	ASN	0	0.024	0.010	11.380	0.032	0.032	0.000	0.000	0.000
23	A	46	ASN	0	-0.014	-0.009	13.895	0.060	0.060	0.000	0.000	0.000
24	A	47	ALA	0	0.001	0.012	16.880	0.014	0.014	0.000	0.000	0.000
25	A	48	ARG	1	0.814	0.871	17.100	-0.024	-0.024	0.000	0.000	0.000
26	A	49	ARG	1	0.860	0.924	14.517	-0.145	-0.145	0.000	0.000	0.000
27	A	50	ARG	1	0.881	0.920	20.097	0.042	0.042	0.000	0.000	0.000
28	A	51	VAL	0	-0.006	0.011	22.802	0.001	0.001	0.000	0.000	0.000
29	A	52	ALA	0	0.026	0.017	22.561	0.002	0.002	0.000	0.000	0.000
30	A	53	LYS	1	0.800	0.871	21.252	-0.072	-0.072	0.000	0.000	0.000
31	A	54	GLY	0	0.013	0.023	25.702	-0.001	-0.001	0.000	0.000	0.000
32	A	55	LEU	0	-0.039	-0.023	24.497	-0.005	-0.005	0.000	0.000	0.000
33	A	56	GLU	-1	-0.791	-0.856	24.998	-0.062	-0.062	0.000	0.000	0.000
34	A	57	ASP	-1	-0.834	-0.885	27.230	-0.037	-0.037	0.000	0.000	0.000
35	A	58	SER	0	0.004	-0.004	29.625	-0.005	-0.005	0.000	0.000	0.000
36	A	59	ASN	0	0.002	-0.002	32.404	0.000	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.049	-0.004	35.374	0.001	0.001	0.000	0.000	0.000
38	A	61	GLY	0	0.088	0.032	35.977	0.001	0.001	0.000	0.000	0.000
39	A	62	LYS	1	0.773	0.868	29.364	0.018	0.018	0.000	0.000	0.000
40	A	63	LEU	0	-0.033	-0.023	27.652	0.002	0.002	0.000	0.000	0.000
41	A	64	ASN	0	-0.026	-0.020	30.640	0.005	0.005	0.000	0.000	0.000
42	A	65	PRO	0	0.024	0.018	28.146	-0.001	-0.001	0.000	0.000	0.000
43	A	66	ALA	0	-0.033	-0.013	25.107	-0.001	-0.001	0.000	0.000	0.000
44	A	67	LYS	1	0.867	0.943	25.942	-0.047	-0.047	0.000	0.000	0.000
45	A	68	ASN	0	-0.011	-0.028	24.233	0.006	0.006	0.000	0.000	0.000
46	A	69	MET	0	0.009	0.027	20.446	-0.005	-0.005	0.000	0.000	0.000
47	A	70	TYR	0	-0.037	-0.026	18.189	0.016	0.016	0.000	0.000	0.000
48	A	71	LYS	1	0.808	0.903	10.165	-0.650	-0.650	0.000	0.000	0.000
49	A	72	LEU	0	-0.045	-0.025	13.449	0.017	0.017	0.000	0.000	0.000
50	A	73	SER	0	0.007	-0.001	9.830	0.154	0.154	0.000	0.000	0.000
51	A	74	TRP	0	0.026	-0.026	7.681	-0.027	-0.027	0.000	0.000	0.000
52	A	75	ASP	-1	-0.777	-0.881	9.389	-0.078	-0.078	0.000	0.000	0.000
53	A	77	ALA	0	0.028	0.028	10.911	-0.004	-0.004	0.000	0.000	0.000
54	A	78	MET	0	-0.102	-0.050	14.172	0.043	0.043	0.000	0.000	0.000
55	A	79	GLU	-1	-0.686	-0.810	10.785	-1.273	-1.273	0.000	0.000	0.000
56	A	80	GLN	0	-0.065	-0.038	14.125	-0.070	-0.070	0.000	0.000	0.000
57	A	81	GLN	0	0.056	0.021	15.725	0.067	0.067	0.000	0.000	0.000
58	A	82	LEU	0	0.008	0.003	17.689	0.030	0.030	0.000	0.000	0.000
59	A	83	GLN	0	-0.006	-0.006	16.842	-0.036	-0.036	0.000	0.000	0.000
60	A	84	ASP	-1	-0.865	-0.922	19.091	-0.343	-0.343	0.000	0.000	0.000
61	A	85	ALA	0	-0.040	-0.009	21.442	0.029	0.029	0.000	0.000	0.000
62	A	86	ILE	0	-0.032	-0.020	19.978	0.027	0.027	0.000	0.000	0.000
63	A	87	GLN	0	0.006	-0.004	20.655	0.006	0.006	0.000	0.000	0.000
64	A	88	SER	0	0.024	0.005	24.865	-0.002	-0.002	0.000	0.000	0.000
65	A	89	CYS	0	-0.110	-0.057	24.356	0.010	0.010	0.000	0.000	0.000
66	A	90	PRO	0	0.046	0.048	26.504	0.015	0.015	0.000	0.000	0.000
67	A	91	SER	0	-0.005	-0.016	28.868	-0.008	-0.008	0.000	0.000	0.000
68	A	92	GLY	0	-0.005	0.008	30.914	0.004	0.004	0.000	0.000	0.000
69	A	93	PHE	0	-0.040	-0.029	26.799	-0.011	-0.011	0.000	0.000	0.000
70	A	94	ALA	0	0.000	-0.009	24.899	0.004	0.004	0.000	0.000	0.000
71	A	95	GLY	0	0.011	0.016	26.898	0.004	0.004	0.000	0.000	0.000
72	A	96	ILE	0	-0.027	-0.005	21.378	0.005	0.005	0.000	0.000	0.000
73	A	97	GLN	0	-0.013	-0.004	23.444	0.029	0.029	0.000	0.000	0.000
74	A	98	GLY	0	0.009	-0.004	22.893	-0.010	-0.010	0.000	0.000	0.000
75	A	99	VAL	0	-0.071	-0.037	19.902	0.010	0.010	0.000	0.000	0.000
76	A	100	ALA	0	0.015	0.028	22.847	0.001	0.001	0.000	0.000	0.000
77	A	101	GLN	0	0.030	-0.003	22.259	0.000	0.000	0.000	0.000	0.000
78	A	102	ASN	0	0.008	0.025	21.577	0.028	0.028	0.000	0.000	0.000
79	A	103	THR	0	0.001	0.000	22.423	-0.033	-0.033	0.000	0.000	0.000
80	A	104	MET	0	0.022	0.030	23.857	0.024	0.024	0.000	0.000	0.000
81	A	105	SER	0	0.028	0.001	25.099	-0.020	-0.020	0.000	0.000	0.000
82	A	106	TRP	0	0.018	0.006	23.635	0.024	0.024	0.000	0.000	0.000
83	A	107	SER	0	-0.005	-0.012	28.221	-0.004	-0.004	0.000	0.000	0.000
84	A	108	SER	0	-0.007	-0.001	29.968	0.009	0.009	0.000	0.000	0.000
85	A	109	SER	0	0.021	0.002	31.934	-0.008	-0.008	0.000	0.000	0.000
86	A	110	GLY	0	0.009	0.008	32.276	0.003	0.003	0.000	0.000	0.000
87	A	111	GLY	0	-0.011	0.009	29.551	-0.006	-0.006	0.000	0.000	0.000
88	A	112	TYR	0	-0.020	-0.039	24.105	0.003	0.003	0.000	0.000	0.000
89	A	113	PRO	0	0.005	0.007	24.193	-0.022	-0.022	0.000	0.000	0.000
90	A	114	ASP	-1	-0.808	-0.888	19.303	-0.433	-0.433	0.000	0.000	0.000
91	A	115	PRO	0	-0.009	-0.016	19.006	0.017	0.017	0.000	0.000	0.000
92	A	116	SER	0	0.018	0.010	15.771	0.013	0.013	0.000	0.000	0.000
93	A	117	VAL	0	-0.001	0.002	17.575	0.016	0.016	0.000	0.000	0.000
94	A	118	LYS	1	0.846	0.927	20.259	0.243	0.243	0.000	0.000	0.000
95	A	119	ILE	0	-0.003	0.019	14.285	0.031	0.031	0.000	0.000	0.000
96	A	120	GLU	-1	-0.854	-0.931	18.298	-0.173	-0.173	0.000	0.000	0.000
97	A	121	PRO	0	0.036	0.028	19.509	0.024	0.024	0.000	0.000	0.000
98	A	122	THR	0	-0.060	-0.042	20.593	0.025	0.025	0.000	0.000	0.000
99	A	123	LEU	0	-0.005	0.010	16.189	0.019	0.019	0.000	0.000	0.000
100	A	124	SER	0	-0.008	-0.018	20.591	0.030	0.030	0.000	0.000	0.000
101	A	125	GLY	0	-0.019	-0.008	23.110	0.020	0.020	0.000	0.000	0.000
102	A	126	TRP	0	-0.048	-0.043	19.114	0.013	0.013	0.000	0.000	0.000
103	A	127	TRP	0	0.044	-0.003	22.035	0.013	0.013	0.000	0.000	0.000
104	A	128	SER	0	-0.110	-0.045	24.499	0.016	0.016	0.000	0.000	0.000
105	A	129	GLY	0	0.047	0.023	27.846	0.006	0.006	0.000	0.000	0.000
106	A	130	ALA	0	0.037	0.019	28.486	0.006	0.006	0.000	0.000	0.000
107	A	131	LYS	1	0.842	0.907	29.702	0.060	0.060	0.000	0.000	0.000
108	A	132	LYS	1	0.895	0.935	30.468	0.093	0.093	0.000	0.000	0.000
109	A	133	ASN	0	-0.041	-0.015	32.864	0.003	0.003	0.000	0.000	0.000
110	A	134	GLY	0	0.012	0.031	33.745	0.004	0.004	0.000	0.000	0.000
111	A	135	VAL	0	-0.017	-0.017	30.544	-0.002	-0.002	0.000	0.000	0.000
112	A	136	GLY	0	0.032	0.015	34.024	0.002	0.002	0.000	0.000	0.000
113	A	137	PRO	0	0.038	0.013	35.483	0.001	0.001	0.000	0.000	0.000
114	A	138	ASP	-1	-0.842	-0.897	35.991	0.007	0.007	0.000	0.000	0.000
115	A	139	ASN	0	-0.029	-0.033	30.736	-0.001	-0.001	0.000	0.000	0.000
116	A	140	LYS	1	0.823	0.921	31.770	-0.003	-0.003	0.000	0.000	0.000
117	A	141	TYR	0	0.025	0.023	30.804	-0.007	-0.007	0.000	0.000	0.000
118	A	142	THR	0	0.047	0.014	33.301	0.001	0.001	0.000	0.000	0.000
119	A	143	GLY	0	-0.005	0.012	33.980	-0.002	-0.002	0.000	0.000	0.000
120	A	144	GLY	0	0.036	0.008	34.583	-0.001	-0.001	0.000	0.000	0.000
121	A	145	GLY	0	0.001	0.002	33.379	-0.001	-0.001	0.000	0.000	0.000
122	A	146	LEU	0	-0.007	0.001	30.331	-0.006	-0.006	0.000	0.000	0.000
123	A	147	PHE	0	-0.030	-0.006	27.086	0.001	0.001	0.000	0.000	0.000
124	A	148	ALA	0	0.029	0.019	25.382	0.000	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.055	0.020	24.379	-0.004	-0.004	0.000	0.000	0.000
126	A	150	SER	0	-0.010	-0.026	24.622	0.006	0.006	0.000	0.000	0.000
127	A	151	ASN	0	-0.030	-0.031	22.545	0.022	0.022	0.000	0.000	0.000
128	A	152	MET	0	-0.064	-0.003	19.184	0.005	0.005	0.000	0.000	0.000
129	A	153	VAL	0	0.012	0.016	20.090	0.014	0.014	0.000	0.000	0.000
130	A	154	TYR	0	-0.078	-0.045	22.683	0.014	0.014	0.000	0.000	0.000
131	A	155	SER	0	0.050	0.024	22.023	0.003	0.003	0.000	0.000	0.000
132	A	156	GLU	-1	-0.874	-0.931	21.931	0.062	0.062	0.000	0.000	0.000
133	A	157	THR	0	-0.020	-0.009	18.209	0.012	0.012	0.000	0.000	0.000
134	A	158	THR	0	0.030	0.013	16.241	0.013	0.013	0.000	0.000	0.000
135	A	159	LYS	1	0.839	0.911	13.390	0.021	0.021	0.000	0.000	0.000
136	A	160	LEU	0	0.017	0.012	12.127	-0.018	-0.018	0.000	0.000	0.000
137	A	161	GLY	0	0.034	0.021	12.829	-0.043	-0.043	0.000	0.000	0.000
138	A	162	CYS	0	-0.049	-0.003	13.356	0.033	0.033	0.000	0.000	0.000
139	A	163	ALA	0	0.069	0.034	13.980	-0.109	-0.109	0.000	0.000	0.000
140	A	164	TYR	0	-0.038	-0.022	15.156	0.102	0.102	0.000	0.000	0.000
141	A	165	LYS	1	0.873	0.939	19.041	0.289	0.289	0.000	0.000	0.000
142	A	166	VAL	0	0.048	0.018	21.782	0.027	0.027	0.000	0.000	0.000
143	A	168	GLY	0	0.038	0.017	27.924	0.017	0.017	0.000	0.000	0.000
144	A	169	THR	0	0.008	0.004	29.500	-0.008	-0.008	0.000	0.000	0.000
145	A	170	LYS	1	0.865	0.932	28.641	0.185	0.185	0.000	0.000	0.000
146	A	171	LEU	0	-0.017	0.010	21.465	-0.013	-0.013	0.000	0.000	0.000
147	A	172	ALA	0	0.007	0.019	24.107	0.019	0.019	0.000	0.000	0.000
148	A	173	VAL	0	0.026	-0.001	18.753	-0.038	-0.038	0.000	0.000	0.000
149	A	174	SER	0	-0.048	-0.043	19.497	0.040	0.040	0.000	0.000	0.000
150	A	176	ILE	0	0.010	0.002	17.781	0.036	0.036	0.000	0.000	0.000
151	A	177	TYR	0	0.000	-0.031	17.627	-0.016	-0.016	0.000	0.000	0.000
152	A	178	ASN	0	0.046	0.029	18.216	-0.001	-0.001	0.000	0.000	0.000
153	A	179	GLY	0	0.024	0.008	20.297	0.023	0.023	0.000	0.000	0.000
154	A	180	VAL	0	-0.025	-0.008	23.173	-0.016	-0.016	0.000	0.000	0.000
155	A	181	GLY	0	0.041	0.020	26.179	0.010	0.010	0.000	0.000	0.000
156	A	182	TYR	0	-0.021	-0.015	26.928	0.000	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.020	-0.005	30.242	-0.002	-0.002	0.000	0.000	0.000
158	A	184	THR	0	0.007	-0.020	32.781	0.001	0.001	0.000	0.000	0.000
159	A	185	ASN	0	-0.036	-0.030	36.037	0.002	0.002	0.000	0.000	0.000
160	A	186	GLN	0	-0.015	0.007	29.263	0.007	0.007	0.000	0.000	0.000
161	A	187	PRO	0	-0.023	-0.010	31.577	-0.006	-0.006	0.000	0.000	0.000
162	A	188	MET	0	-0.029	-0.022	27.365	-0.002	-0.002	0.000	0.000	0.000
163	A	189	TRP	0	0.037	0.002	26.258	0.001	0.001	0.000	0.000	0.000
164	A	190	GLU	-1	-0.810	-0.886	28.090	0.049	0.049	0.000	0.000	0.000
165	A	191	THR	0	0.055	0.014	29.584	0.004	0.004	0.000	0.000	0.000
166	A	192	GLY	0	-0.025	-0.010	30.543	0.003	0.003	0.000	0.000	0.000
167	A	193	GLN	0	-0.034	-0.012	28.720	-0.006	-0.006	0.000	0.000	0.000
168	A	194	ALA	0	0.027	0.035	23.978	0.006	0.006	0.000	0.000	0.000
169	A	195	CYS	0	-0.062	-0.031	19.060	-0.025	-0.025	0.000	0.000	0.000
170	A	196	GLN	0	-0.063	-0.049	23.966	-0.001	-0.001	0.000	0.000	0.000
171	A	197	THR	0	0.005	-0.011	23.442	0.017	0.017	0.000	0.000	0.000
172	A	198	GLY	0	0.020	-0.003	22.438	-0.003	-0.003	0.000	0.000	0.000
173	A	199	ALA	0	-0.020	-0.013	23.010	-0.004	-0.004	0.000	0.000	0.000
174	A	200	ASP	-1	-0.818	-0.897	25.868	0.112	0.112	0.000	0.000	0.000
175	A	201	CYS	0	-0.082	-0.020	18.504	0.018	0.018	0.000	0.000	0.000
176	A	202	SER	0	0.033	0.002	25.010	0.005	0.005	0.000	0.000	0.000
177	A	203	THR	0	-0.060	-0.019	23.846	-0.001	-0.001	0.000	0.000	0.000
178	A	204	TYR	0	-0.030	-0.023	21.060	-0.006	-0.006	0.000	0.000	0.000
179	A	205	LYS	1	1.012	1.014	23.291	-0.102	-0.102	0.000	0.000	0.000
180	A	206	ASN	0	-0.020	-0.017	21.545	0.002	0.002	0.000	0.000	0.000
181	A	207	SER	0	0.022	0.026	19.416	0.030	0.030	0.000	0.000	0.000
182	A	208	GLY	0	0.008	0.010	18.125	-0.007	-0.007	0.000	0.000	0.000
183	A	210	GLU	-1	-0.785	-0.867	12.681	0.537	0.537	0.000	0.000	0.000
184	A	211	ASP	-1	-0.793	-0.873	17.323	0.079	0.079	0.000	0.000	0.000
185	A	212	GLY	0	0.035	0.016	19.663	-0.019	-0.019	0.000	0.000	0.000
186	A	213	LEU	0	-0.018	-0.008	15.729	-0.016	-0.016	0.000	0.000	0.000
187	A	215	THR	0	0.004	-0.005	14.659	0.002	0.002	0.000	0.000	0.000
188	A	216	LYS	1	0.837	0.921	16.116	-0.226	-0.226	0.000	0.000	0.000
189	A	217	GLY	0	0.055	0.034	14.950	0.060	0.060	0.000	0.000	0.000
190	A	218	PRO	0	-0.007	-0.030	14.254	-0.026	-0.026	0.000	0.000	0.000
191	A	219	ASP	-1	-0.890	-0.924	16.032	0.167	0.167	0.000	0.000	0.000
192	A	220	VAL	0	0.017	0.013	18.776	0.013	0.013	0.000	0.000	0.000
193	A	221	PRO	0	-0.028	-0.027	21.679	-0.016	-0.016	0.000	0.000	0.000
194	A	222	GLU	-1	-0.795	-0.836	23.543	0.076	0.076	0.000	0.000	0.000
195	A	223	THR	0	-0.008	-0.020	26.468	0.001	0.001	0.000	0.000	0.000
196	A	224	ASN	0	0.005	-0.005	29.862	-0.005	-0.005	0.000	0.000	0.000
197	A	225	GLN	0	-0.023	-0.018	33.411	-0.001	-0.001	0.000	0.000	0.000
198	A	226	GLN	0	-0.088	-0.043	34.984	-0.007	-0.007	0.000	0.000	0.000
199	A	227	CYS	0	0.009	-0.012	37.606	-0.004	-0.004	0.000	0.000	0.000
200	A	228	PRO	0	0.041	0.020	37.865	-0.002	-0.002	0.000	0.000	0.000
201	A	229	SER	0	-0.007	-0.001	38.953	0.000	0.000	0.000	0.000	0.000
202	A	230	ASN	0	-0.067	-0.022	38.921	-0.005	-0.005	0.000	0.000	0.000
203	A	231	THR	0	0.014	-0.005	35.110	0.004	0.004	0.000	0.000	0.000
204	A	232	GLY	0	0.020	0.003	33.535	-0.004	-0.004	0.000	0.000	0.000
205	A	233	MET	0	-0.085	-0.014	33.056	-0.003	-0.003	0.000	0.000	0.000
206	A	234	THR	0	-0.029	-0.035	28.752	-0.002	-0.002	0.000	0.000	0.000
207	A	235	ASP	-1	-0.698	-0.844	31.443	0.063	0.063	0.000	0.000	0.000
208	A	236	SER	0	-0.004	-0.009	27.239	-0.004	-0.004	0.000	0.000	0.000
209	A	237	VAL	0	0.012	-0.006	29.380	-0.003	-0.003	0.000	0.000	0.000
210	A	238	ARG	1	0.739	0.844	31.381	-0.048	-0.048	0.000	0.000	0.000
211	A	239	ASP	-1	-0.820	-0.913	32.315	0.065	0.065	0.000	0.000	0.000
212	A	240	THR	0	-0.034	0.014	30.054	0.001	0.001	0.000	0.000	0.000
213	A	241	PHE	0	0.000	-0.005	32.742	-0.004	-0.004	0.000	0.000	0.000
214	A	242	LEU	0	0.013	0.017	36.020	-0.003	-0.003	0.000	0.000	0.000
215	A	243	SER	0	-0.038	-0.041	34.176	-0.002	-0.002	0.000	0.000	0.000
216	A	244	VAL	0	0.036	0.014	33.682	-0.002	-0.002	0.000	0.000	0.000
217	A	245	HIS	0	0.005	0.014	36.636	-0.006	-0.006	0.000	0.000	0.000
218	A	246	ASN	0	-0.014	-0.021	40.072	-0.004	-0.004	0.000	0.000	0.000
219	A	247	GLU	-1	-0.920	-0.947	35.878	0.056	0.056	0.000	0.000	0.000
220	A	248	PHE	0	0.006	0.003	37.453	-0.001	-0.001	0.000	0.000	0.000
221	A	249	ARG	1	0.807	0.875	41.667	-0.026	-0.026	0.000	0.000	0.000
222	A	250	SER	0	-0.024	-0.023	42.762	0.000	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.046	-0.048	42.190	-0.001	-0.001	0.000	0.000	0.000
224	A	252	VAL	0	0.009	-0.010	44.324	-0.001	-0.001	0.000	0.000	0.000
225	A	253	ALA	0	-0.008	0.008	47.094	-0.002	-0.002	0.000	0.000	0.000
226	A	254	ARG	1	0.846	0.913	42.844	-0.038	-0.038	0.000	0.000	0.000
227	A	255	GLY	0	-0.030	-0.002	49.306	0.000	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.046	-0.017	44.270	-0.001	-0.001	0.000	0.000	0.000
229	A	257	GLU	-1	-0.799	-0.861	42.451	0.022	0.022	0.000	0.000	0.000
230	A	258	PRO	0	-0.004	0.001	43.304	-0.001	-0.001	0.000	0.000	0.000
231	A	259	ASP	-1	-0.728	-0.876	46.445	0.005	0.005	0.000	0.000	0.000
232	A	260	ALA	0	-0.014	-0.005	47.826	0.000	0.000	0.000	0.000	0.000
233	A	261	LEU	0	-0.092	-0.050	49.157	-0.001	-0.001	0.000	0.000	0.000
234	A	262	GLY	0	-0.041	-0.017	51.808	0.000	0.000	0.000	0.000	0.000
235	A	263	GLY	0	-0.047	-0.003	51.361	0.001	0.001	0.000	0.000	0.000
236	A	264	ASN	0	-0.016	-0.026	47.317	-0.001	-0.001	0.000	0.000	0.000
237	A	265	ALA	0	0.026	0.025	49.460	-0.001	-0.001	0.000	0.000	0.000
238	A	266	PRO	0	-0.002	0.002	51.250	0.002	0.002	0.000	0.000	0.000
239	A	267	LYS	1	0.926	0.973	52.317	-0.021	-0.021	0.000	0.000	0.000
240	A	268	ALA	0	0.013	0.018	51.715	-0.001	-0.001	0.000	0.000	0.000
241	A	269	ALA	0	-0.035	-0.019	53.598	0.001	0.001	0.000	0.000	0.000
242	A	270	LYS	1	0.839	0.893	54.686	-0.016	-0.016	0.000	0.000	0.000
243	A	271	MET	0	-0.005	0.018	48.504	-0.001	-0.001	0.000	0.000	0.000
244	A	272	LEU	0	-0.007	0.017	50.210	0.002	0.002	0.000	0.000	0.000
245	A	273	LYS	1	0.829	0.905	43.032	-0.046	-0.046	0.000	0.000	0.000
246	A	274	MET	0	-0.048	-0.018	43.443	-0.001	-0.001	0.000	0.000	0.000
247	A	275	VAL	0	0.017	0.003	43.340	0.003	0.003	0.000	0.000	0.000
248	A	276	TYR	0	0.009	-0.033	38.066	-0.003	-0.003	0.000	0.000	0.000
249	A	277	ASP	-1	-0.805	-0.894	41.920	0.027	0.027	0.000	0.000	0.000
250	A	279	GLU	-1	-0.867	-0.928	43.148	0.020	0.020	0.000	0.000	0.000
251	A	280	VAL	0	-0.041	-0.012	44.627	-0.003	-0.003	0.000	0.000	0.000
252	A	281	GLU	-1	-0.720	-0.816	37.829	0.031	0.031	0.000	0.000	0.000
253	A	282	ALA	0	-0.029	0.001	41.805	-0.003	-0.003	0.000	0.000	0.000
254	A	283	SER	0	-0.062	-0.051	43.385	-0.003	-0.003	0.000	0.000	0.000
255	A	284	ALA	0	-0.006	-0.001	41.474	-0.003	-0.003	0.000	0.000	0.000
256	A	285	ILE	0	-0.029	-0.022	38.172	-0.003	-0.003	0.000	0.000	0.000
257	A	286	ARG	1	0.927	0.981	40.872	-0.012	-0.012	0.000	0.000	0.000
258	A	287	HIS	0	0.035	0.007	43.905	-0.002	-0.002	0.000	0.000	0.000
259	A	288	GLY	0	0.022	0.003	39.717	-0.003	-0.003	0.000	0.000	0.000
260	A	289	ASN	0	-0.028	-0.044	38.464	-0.004	-0.004	0.000	0.000	0.000
261	A	290	LYS	1	0.821	0.932	40.225	0.002	0.002	0.000	0.000	0.000
262	A	291	CYS	0	-0.019	0.008	32.364	-0.001	-0.001	0.000	0.000	0.000
263	A	292	VAL	0	0.044	0.037	40.519	-0.004	-0.004	0.000	0.000	0.000
264	A	293	TYR	0	0.008	-0.004	40.340	0.002	0.002	0.000	0.000	0.000
265	A	294	GLN	0	-0.027	-0.011	42.695	0.000	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.067	-0.048	45.442	0.000	0.000	0.000	0.000	0.000
267	A	296	SER	0	-0.011	-0.013	47.331	-0.001	-0.001	0.000	0.000	0.000
268	A	297	HIS	0	0.050	0.011	48.795	0.001	0.001	0.000	0.000	0.000
269	A	298	GLY	0	0.026	0.008	51.944	0.001	0.001	0.000	0.000	0.000
270	A	299	GLU	-1	-0.936	-0.988	53.750	0.001	0.001	0.000	0.000	0.000
271	A	300	ASP	-1	-0.892	-0.939	49.891	0.000	0.000	0.000	0.000	0.000
272	A	301	ARG	1	0.748	0.888	48.158	-0.001	-0.001	0.000	0.000	0.000
273	A	302	PRO	0	0.019	0.015	50.862	0.000	0.000	0.000	0.000	0.000
274	A	303	GLY	0	-0.013	-0.012	53.508	0.001	0.001	0.000	0.000	0.000
275	A	304	LEU	0	-0.009	0.010	48.126	0.002	0.002	0.000	0.000	0.000
276	A	305	GLY	0	0.010	0.010	49.667	-0.002	-0.002	0.000	0.000	0.000
277	A	306	GLU	-1	-0.784	-0.880	45.107	0.001	0.001	0.000	0.000	0.000
278	A	307	ASN	0	-0.034	-0.006	42.485	-0.003	-0.003	0.000	0.000	0.000
279	A	308	ILE	0	0.002	0.012	41.232	0.001	0.001	0.000	0.000	0.000
280	A	309	TYR	0	0.012	-0.013	32.305	0.000	0.000	0.000	0.000	0.000
281	A	310	LYS	1	0.892	0.965	36.057	0.028	0.028	0.000	0.000	0.000
282	A	311	THR	0	-0.013	0.000	30.906	-0.003	-0.003	0.000	0.000	0.000
283	A	312	SER	0	0.043	0.008	32.461	0.001	0.001	0.000	0.000	0.000
284	A	313	VAL	0	-0.002	0.025	26.379	-0.006	-0.006	0.000	0.000	0.000
285	A	314	LEU	0	0.069	0.051	28.267	0.009	0.009	0.000	0.000	0.000
286	A	315	LYS	1	0.914	0.936	25.938	0.061	0.061	0.000	0.000	0.000
287	A	316	PHE	0	-0.017	0.002	25.124	0.003	0.003	0.000	0.000	0.000
288	A	317	ASP	-1	-0.776	-0.885	23.240	0.055	0.055	0.000	0.000	0.000
289	A	318	LYS	1	0.932	0.950	25.464	-0.015	-0.015	0.000	0.000	0.000
290	A	319	ASN	0	0.022	0.004	25.966	-0.004	-0.004	0.000	0.000	0.000
291	A	320	LYS	1	0.877	0.937	21.564	-0.056	-0.056	0.000	0.000	0.000
292	A	321	ALA	0	-0.041	-0.026	27.604	-0.004	-0.004	0.000	0.000	0.000
293	A	322	ALA	0	0.035	0.023	30.572	-0.002	-0.002	0.000	0.000	0.000
294	A	323	LYS	1	0.926	0.976	28.922	-0.047	-0.047	0.000	0.000	0.000
295	A	324	GLN	0	0.018	0.011	29.975	-0.006	-0.006	0.000	0.000	0.000
296	A	325	ALA	0	-0.016	0.009	32.773	-0.003	-0.003	0.000	0.000	0.000
297	A	326	SER	0	0.032	-0.010	35.660	-0.001	-0.001	0.000	0.000	0.000
298	A	327	GLN	0	0.010	0.015	32.103	0.005	0.005	0.000	0.000	0.000
299	A	328	LEU	0	-0.017	-0.003	35.212	-0.002	-0.002	0.000	0.000	0.000
300	A	329	TRP	0	-0.033	-0.043	38.458	0.000	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.020	-0.018	40.127	-0.001	-0.001	0.000	0.000	0.000
302	A	331	ASN	0	-0.041	-0.042	38.116	0.004	0.004	0.000	0.000	0.000
303	A	332	GLU	-1	-0.744	-0.842	41.648	-0.002	-0.002	0.000	0.000	0.000
304	A	333	LEU	0	-0.023	0.009	45.027	-0.001	-0.001	0.000	0.000	0.000
305	A	334	LYS	1	0.922	0.954	40.363	-0.013	-0.013	0.000	0.000	0.000
306	A	335	GLU	-1	-0.899	-0.936	40.507	-0.008	-0.008	0.000	0.000	0.000
307	A	336	TYR	0	-0.001	-0.006	44.092	-0.002	-0.002	0.000	0.000	0.000
308	A	337	GLY	0	0.045	0.042	48.653	0.000	0.000	0.000	0.000	0.000
309	A	338	VAL	0	-0.082	-0.041	50.439	-0.001	-0.001	0.000	0.000	0.000
310	A	339	GLY	0	0.030	0.010	53.156	-0.001	-0.001	0.000	0.000	0.000
311	A	340	PRO	0	0.020	0.003	55.441	0.001	0.001	0.000	0.000	0.000
312	A	341	SER	0	-0.015	-0.013	57.314	0.001	0.001	0.000	0.000	0.000
313	A	342	ASN	0	0.017	-0.008	53.812	0.000	0.000	0.000	0.000	0.000
314	A	343	VAL	0	-0.003	0.010	56.296	0.000	0.000	0.000	0.000	0.000
315	A	344	LEU	0	0.044	0.031	53.519	-0.001	-0.001	0.000	0.000	0.000
316	A	345	THR	0	0.022	0.011	56.664	-0.001	-0.001	0.000	0.000	0.000
317	A	346	THR	0	0.057	0.007	57.766	0.000	0.000	0.000	0.000	0.000
318	A	347	ALA	0	-0.007	0.000	59.049	-0.001	-0.001	0.000	0.000	0.000
319	A	348	LEU	0	0.000	0.005	54.894	-0.001	-0.001	0.000	0.000	0.000
320	A	349	TRP	0	0.002	0.014	51.589	0.000	0.000	0.000	0.000	0.000
321	A	350	ASN	0	-0.042	-0.030	54.453	-0.001	-0.001	0.000	0.000	0.000
322	A	351	ARG	1	0.807	0.902	52.012	0.002	0.002	0.000	0.000	0.000
323	A	352	PRO	0	0.035	0.003	53.534	0.000	0.000	0.000	0.000	0.000
324	A	353	ASN	0	-0.064	-0.028	48.719	-0.001	-0.001	0.000	0.000	0.000
325	A	354	MET	0	0.015	0.017	48.445	0.000	0.000	0.000	0.000	0.000
326	A	355	GLN	0	-0.022	0.002	47.098	0.001	0.001	0.000	0.000	0.000
327	A	356	ILE	0	0.054	0.018	47.751	0.001	0.001	0.000	0.000	0.000
328	A	357	GLY	0	0.018	0.008	48.854	0.002	0.002	0.000	0.000	0.000
329	A	358	HIS	1	0.805	0.890	43.831	0.004	0.004	0.000	0.000	0.000
330	A	359	TYR	0	0.089	0.048	45.005	0.003	0.003	0.000	0.000	0.000
331	A	360	THR	0	-0.041	-0.044	45.932	0.002	0.002	0.000	0.000	0.000
332	A	361	GLN	0	0.024	0.011	46.912	0.001	0.001	0.000	0.000	0.000
333	A	362	MET	0	-0.043	0.001	40.027	0.001	0.001	0.000	0.000	0.000
334	A	363	ALA	0	-0.007	0.008	45.462	0.003	0.003	0.000	0.000	0.000
335	A	364	TRP	0	0.026	0.031	47.882	0.000	0.000	0.000	0.000	0.000
336	A	365	ASP	-1	-0.773	-0.874	50.287	0.018	0.018	0.000	0.000	0.000
337	A	366	THR	0	0.011	-0.002	52.138	0.001	0.001	0.000	0.000	0.000
338	A	367	THR	0	-0.004	0.001	47.982	0.000	0.000	0.000	0.000	0.000
339	A	368	TYR	0	-0.008	-0.010	47.910	0.001	0.001	0.000	0.000	0.000
340	A	369	LYS	1	0.878	0.948	46.277	-0.021	-0.021	0.000	0.000	0.000
341	A	370	LEU	0	0.020	0.014	39.808	-0.003	-0.003	0.000	0.000	0.000
342	A	371	GLY	0	0.050	0.020	41.099	0.003	0.003	0.000	0.000	0.000
343	A	372	CYS	0	-0.062	-0.021	37.593	0.001	0.001	0.000	0.000	0.000
344	A	373	ALA	0	0.029	0.001	36.697	0.002	0.002	0.000	0.000	0.000
345	A	374	VAL	0	0.036	0.015	31.329	-0.003	-0.003	0.000	0.000	0.000
346	A	375	VAL	0	-0.005	-0.003	33.411	0.002	0.002	0.000	0.000	0.000
347	A	376	PHE	0	-0.038	-0.029	27.076	-0.004	-0.004	0.000	0.000	0.000
348	A	378	ASN	0	-0.041	-0.035	33.279	0.000	0.000	0.000	0.000	0.000
349	A	379	ASP	-1	-0.875	-0.937	34.115	-0.054	-0.054	0.000	0.000	0.000
350	A	380	PHE	0	-0.054	-0.027	33.408	0.000	0.000	0.000	0.000	0.000
351	A	381	THR	0	-0.056	-0.027	30.317	0.002	0.002	0.000	0.000	0.000
352	A	382	PHE	0	-0.012	-0.012	32.808	0.001	0.001	0.000	0.000	0.000
353	A	383	GLY	0	0.007	0.005	35.613	0.004	0.004	0.000	0.000	0.000
354	A	384	VAL	0	0.001	-0.002	36.739	-0.002	-0.002	0.000	0.000	0.000
355	A	386	GLN	0	0.028	0.008	41.478	-0.001	-0.001	0.000	0.000	0.000
356	A	387	TYR	0	-0.017	-0.034	42.161	0.002	0.002	0.000	0.000	0.000
357	A	388	GLY	0	0.062	0.064	47.186	-0.002	-0.002	0.000	0.000	0.000
358	A	389	PRO	0	-0.019	-0.032	49.875	0.002	0.002	0.000	0.000	0.000
359	A	390	GLY	0	0.053	0.030	50.891	-0.001	-0.001	0.000	0.000	0.000
360	A	391	GLY	0	-0.047	-0.031	51.522	0.000	0.000	0.000	0.000	0.000
361	A	392	ASN	0	-0.013	-0.012	49.910	0.000	0.000	0.000	0.000	0.000
362	A	393	TYR	0	-0.033	-0.014	53.981	-0.001	-0.001	0.000	0.000	0.000
363	A	394	MET	0	-0.005	-0.008	56.974	0.000	0.000	0.000	0.000	0.000
364	A	395	GLY	0	-0.015	-0.006	59.276	0.000	0.000	0.000	0.000	0.000
365	A	396	HIS	0	-0.057	-0.031	57.896	0.001	0.001	0.000	0.000	0.000
366	A	397	VAL	0	-0.006	-0.010	57.663	0.000	0.000	0.000	0.000	0.000
367	A	398	ILE	0	0.001	0.022	51.000	0.000	0.000	0.000	0.000	0.000
368	A	399	TYR	0	-0.030	-0.043	50.543	0.001	0.001	0.000	0.000	0.000
369	A	400	THR	0	-0.036	-0.029	54.636	-0.001	-0.001	0.000	0.000	0.000
370	A	401	MET	0	0.003	0.017	56.254	0.001	0.001	0.000	0.000	0.000
371	A	402	GLY	0	-0.020	-0.017	56.761	-0.001	-0.001	0.000	0.000	0.000
372	A	403	GLN	0	0.032	0.011	56.076	0.002	0.002	0.000	0.000	0.000
373	A	404	PRO	0	0.074	0.055	51.763	0.000	0.000	0.000	0.000	0.000
374	A	405	CYS	0	-0.009	-0.046	50.594	0.001	0.001	0.000	0.000	0.000
375	A	406	SER	0	-0.046	-0.033	54.847	0.000	0.000	0.000	0.000	0.000
376	A	407	GLN	0	-0.006	-0.009	57.693	-0.001	-0.001	0.000	0.000	0.000
377	A	408	CYS	0	-0.099	-0.010	48.794	0.001	0.001	0.000	0.000	0.000
378	A	409	SER	0	0.022	0.010	57.014	-0.001	-0.001	0.000	0.000	0.000
379	A	410	PRO	0	0.022	-0.001	58.300	0.001	0.001	0.000	0.000	0.000
380	A	411	GLY	0	0.005	0.016	58.726	0.000	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.053	-0.009	53.976	0.001	0.001	0.000	0.000	0.000
382	A	413	THR	0	-0.012	-0.005	50.951	0.001	0.001	0.000	0.000	0.000
383	A	415	SER	0	0.052	0.047	47.363	0.000	0.000	0.000	0.000	0.000
384	A	416	VAL	0	0.050	0.005	49.536	0.000	0.000	0.000	0.000	0.000
385	A	417	THR	0	-0.005	-0.001	45.674	-0.001	-0.001	0.000	0.000	0.000
386	A	418	GLU	-1	-0.850	-0.896	43.294	0.046	0.046	0.000	0.000	0.000
387	A	419	GLY	0	0.000	-0.005	46.078	-0.002	-0.002	0.000	0.000	0.000
388	A	420	LEU	0	-0.021	-0.014	44.424	-0.002	-0.002	0.000	0.000	0.000
389	A	422	SER	0	0.056	0.021	47.973	0.000	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.018	0.002	50.060	-0.001	-0.001	0.000	0.000	0.000
391	A	424	PRO	0	0.003	0.019	46.761	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)