FMO DATABASE

FMODB ID: 39N3L

Calculation Name: 5H3X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H3X

Chain ID: A

ChEMBL ID:

UniProt ID: A4VWG9

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683320.554232
FMO2-HF: Nuclear repulsion	3577682.756028
FMO2-HF: Total energy	-105637.798204
FMO2-MP2: Total energy	-105952.110061

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.
-37.847	-39.314	35.913	-17.663	-16.783	-0.109

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 : -0.030 / q_NPA : -0.049

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	ASP	-1	-0.759	-0.852	3.111	-0.894	2.203	0.104	-1.461	-1.740	0.008
4	A	5	GLY	0	0.021	0.003	4.805	-1.055	-0.908	-0.001	-0.022	-0.124	0.000
5	A	6	PHE	0	0.047	0.030	5.332	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.034	0.009	4.391	-0.535	-0.240	-0.001	-0.069	-0.225	0.000
7	A	8	LEU	0	-0.026	-0.005	6.455	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.055	0.066	9.608	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.870	0.923	9.109	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.018	-0.004	9.992	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.020	-0.027	11.852	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.018	-0.004	14.430	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.710	-0.802	13.927	0.105	0.105	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.005	-0.006	14.448	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.837	0.900	17.519	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.016	0.014	19.628	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.055	-0.036	18.799	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.047	-0.017	19.651	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.753	-0.834	22.854	0.095	0.095	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.012	0.012	24.474	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.041	-0.016	26.555	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.924	0.961	27.723	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.027	0.019	25.912	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.046	-0.017	28.487	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.863	0.922	28.668	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.076	0.060	25.291	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.022	-0.006	25.567	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.060	0.052	22.823	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.039	-0.016	21.677	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.034	0.024	19.622	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.872	-0.947	20.774	0.078	0.078	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.032	-0.025	17.492	0.026	0.026	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.774	-0.831	14.986	0.107	0.107	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.024	-0.011	18.706	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.016	0.009	19.668	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.026	0.006	21.600	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.008	0.003	23.129	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.044	0.021	22.503	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.880	0.939	26.270	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.010	-0.018	25.385	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.082	0.049	25.266	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.901	0.955	28.867	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.010	0.008	26.170	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.049	-0.047	27.259	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.005	0.027	21.925	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.766	0.856	21.273	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.024	0.026	17.114	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.026	-0.005	14.714	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.012	0.002	15.418	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.039	-0.049	13.071	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.026	0.014	13.395	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.041	0.014	13.291	0.028	0.028	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.033	-0.028	12.468	0.039	0.039	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.047	-0.026	10.417	0.075	0.075	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.033	0.008	9.078	0.015	0.015	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.002	0.031	10.528	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.776	0.854	8.633	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.024	-0.020	10.209	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.041	0.010	11.533	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.031	0.010	13.578	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.066	-0.063	15.344	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.036	0.005	17.610	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.013	0.021	18.554	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.889	-0.931	20.457	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.014	-0.003	19.013	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.014	0.012	24.941	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.030	-0.027	27.014	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.002	-0.002	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.971	0.978	30.389	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.008	0.008	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.020	-0.006	31.123	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.046	0.032	26.459	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.069	0.014	31.007	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.058	0.042	23.001	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.017	-0.015	27.671	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.056	-0.022	28.718	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.022	0.012	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.046	0.024	24.547	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.839	0.905	29.038	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.892	0.955	31.255	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.050	0.018	30.588	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.020	0.018	25.738	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.030	-0.023	29.807	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.032	-0.017	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.014	0.019	29.756	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.022	-0.018	29.960	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.017	-0.001	23.295	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.868	-0.907	26.552	0.065	0.065	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.869	-0.923	24.535	0.096	0.096	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.034	-0.013	18.355	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.778	0.862	19.605	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.003	-0.007	11.199	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.017	0.011	16.327	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.840	-0.912	15.579	0.267	0.267	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.029	-0.028	10.090	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.809	-0.886	11.182	0.559	0.559	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.792	0.873	5.483	-1.435	-1.435	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.019	-0.020	10.659	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.004	-0.002	14.192	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.899	-0.939	16.079	0.167	0.167	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.007	-0.010	16.881	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.008	-0.014	21.991	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.061	-0.040	25.550	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.031	-0.024	28.494	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.032	-0.044	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.830	0.923	34.607	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.843	-0.920	37.779	0.047	0.047	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-1.015	-1.010	40.052	0.035	0.035	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.000	0.007	43.379	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.003	0.010	42.620	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.879	-0.941	41.729	0.044	0.044	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.060	-0.049	35.207	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.012	0.004	33.521	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.042	0.004	31.983	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.025	-0.007	28.845	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.024	0.017	23.056	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.025	0.000	21.310	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.044	0.024	18.834	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.016	-0.018	14.328	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.715	-0.797	14.698	0.297	0.297	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.014	0.003	9.125	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	MET	0	0.020	0.004	10.381	0.226	0.226	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.055	0.040	10.464	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.959	0.969	11.293	-0.325	-0.325	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.003	0.000	14.671	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.052	-0.011	12.357	0.028	0.028	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.004	-0.025	14.615	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.011	0.009	17.061	0.016	0.016	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.002	0.003	19.529	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.029	0.002	22.672	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.010	0.002	24.823	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.813	-0.885	27.488	0.074	0.074	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.887	0.933	28.167	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.035	-0.022	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.837	-0.910	34.210	0.072	0.072	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.009	-0.001	28.099	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.820	0.899	30.577	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.013	-0.006	25.617	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.019	-0.005	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.837	-0.937	27.446	0.089	0.089	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.041	-0.022	23.357	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.051	0.002	19.432	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.819	0.914	16.850	-0.229	-0.229	0.000	0.000	0.000	0.000
144	A	145	HIS	0	-0.006	-0.002	22.924	0.011	0.011	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.028	-0.017	22.793	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.037	0.026	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.016	0.006	28.591	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.012	-0.009	28.513	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.046	-0.016	30.626	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.035	-0.025	26.630	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.041	-0.012	25.464	0.011	0.011	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.039	0.027	20.067	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.771	0.843	19.593	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.006	-0.004	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.014	-0.004	22.062	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.032	0.009	26.371	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.025	0.017	29.546	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.003	0.011	31.579	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.053	-0.039	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.005	-0.007	30.023	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.022	-0.033	20.449	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.010	-0.002	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.807	0.886	17.431	-0.245	-0.245	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.071	-0.037	16.990	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.028	-0.017	18.907	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.797	-0.880	18.524	0.236	0.236	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.041	-0.015	15.018	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.006	-0.008	18.324	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.079	-0.033	14.697	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.023	0.007	16.786	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.087	0.041	15.424	0.014	0.014	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.001	0.006	11.945	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.008	-0.029	11.521	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.042	-0.023	16.612	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.027	0.016	18.321	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.083	0.032	20.808	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.797	-0.910	23.459	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.945	-0.967	24.654	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.802	0.887	22.908	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.015	0.007	18.310	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.017	0.006	22.020	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.820	-0.894	24.743	0.018	0.018	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.000	0.018	18.936	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.001	-0.001	17.947	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.042	-0.012	21.697	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.087	-0.056	24.320	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.009	0.005	20.357	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.821	-0.879	17.748	-0.130	-0.130	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.002	-0.004	16.799	0.015	0.015	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.028	-0.031	15.179	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.022	-0.006	10.052	0.045	0.045	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.812	0.913	10.186	-0.277	-0.277	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.013	-0.012	12.253	0.112	0.112	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.032	0.018	11.538	0.062	0.062	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.039	-0.033	6.733	-0.192	-0.192	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.042	-0.003	10.621	0.144	0.144	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.022	0.026	14.174	0.029	0.029	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.012	0.005	12.415	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.005	-0.025	11.715	0.035	0.035	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.001	0.015	8.671	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.014	0.023	6.571	0.231	0.231	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.043	0.011	2.652	-0.346	0.932	0.385	-0.744	-0.919	0.006
203	A	204	ARG	1	0.933	0.962	3.679	-2.038	-1.822	0.002	0.037	-0.255	0.000
204	A	205	ASP	-1	-0.756	-0.841	1.684	-31.291	-43.997	31.415	-11.038	-7.672	-0.104
205	A	206	THR	0	0.022	-0.015	3.302	0.062	0.957	0.028	-0.387	-0.537	-0.002
206	A	207	ALA	0	-0.012	-0.006	5.034	0.782	0.832	-0.001	-0.002	-0.047	0.000
207	A	208	SER	0	-0.054	-0.061	7.172	0.423	0.423	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.792	-0.859	7.848	-0.420	-0.420	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.001	0.004	9.151	0.226	0.226	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.005	-0.015	11.138	0.120	0.120	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.062	-0.025	11.992	0.103	0.103	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.036	-0.020	12.523	0.115	0.115	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.034	-0.012	15.053	0.051	0.051	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.016	-0.009	18.002	0.038	0.038	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.006	-0.016	20.881	0.022	0.022	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.826	-0.907	21.575	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.856	0.941	20.275	0.102	0.102	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.014	0.016	19.660	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.874	0.907	20.476	0.055	0.055	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.017	0.008	17.882	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.018	-0.002	15.033	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.785	0.880	15.490	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.060	0.031	16.345	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.001	0.000	7.840	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.041	-0.032	9.875	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.904	-0.955	13.069	0.027	0.027	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.068	-0.020	12.318	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.004	-0.011	13.191	0.027	0.027	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.007	0.002	10.830	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.047	-0.022	11.017	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.012	0.007	9.512	0.082	0.082	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.004	0.008	8.390	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.004	-0.004	7.206	0.369	0.369	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.026	-0.002	4.099	-0.039	0.054	-0.001	-0.009	-0.082	0.000
235	A	236	ASP	-1	-0.846	-0.930	7.246	-1.049	-1.049	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.884	0.929	6.962	0.909	0.909	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.028	0.003	2.337	-0.477	1.529	1.398	-1.555	-1.849	-0.006
238	A	239	TYR	0	0.009	-0.003	2.867	-0.780	-0.138	0.041	-0.234	-0.448	0.000
239	A	240	ALA	0	0.023	0.024	2.533	1.391	3.356	2.486	-2.000	-2.451	-0.012
240	A	241	ALA	0	-0.004	-0.018	4.283	-1.689	-1.537	0.008	-0.074	-0.086	0.001
241	A	242	LEU	0	-0.004	-0.003	6.834	-0.298	-0.298	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.026	0.017	7.468	0.139	0.139	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.004	0.006	3.159	-0.097	0.306	0.050	-0.105	-0.348	0.000
244	A	245	ALA	0	0.054	0.029	8.584	0.108	0.108	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.109	-0.066	9.512	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.038	-0.026	9.375	0.036	0.036	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.051	-0.014	10.523	0.045	0.045	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.828	-0.904	13.455	-0.111	-0.111	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.125	-0.068	16.669	0.010	0.010	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.019	-0.005	10.817	0.069	0.069	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.002	0.011	14.902	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	HIS	0	-0.005	-0.014	15.646	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.003	0.003	12.362	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.884	-0.916	14.997	0.052	0.052	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.082	-0.067	14.488	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.021	-0.001	8.444	0.014	0.014	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.048	-0.047	10.351	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.058	-0.042	12.871	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.002	0.016	7.183	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.030	-0.019	6.984	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.788	-0.872	10.088	0.008	0.008	0.000	0.000	0.000	0.000
262	A	263	PHE	0	-0.038	-0.014	11.531	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.027	-0.028	6.924	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.005	0.012	7.172	-0.082	-0.082	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.043	-0.008	12.158	0.020	0.020	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.947	-0.964	14.542	-0.087	-0.087	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.897	0.952	12.974	-0.033	-0.033	0.000	0.000	0.000	0.000

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