FMO DATABASE

FMODB ID: 4JY4N

Calculation Name: 3HS3-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3HS3

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5FJ32

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3521493.55473
FMO2-HF: Nuclear repulsion	3418688.070591
FMO2-HF: Total energy	-102805.484139
FMO2-MP2: Total energy	-103109.165231

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:57:LYS)

Summations of interaction energy for fragment #1(A:57:LYS)

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.
-104.727	-102.661	0.009	-0.818	-1.257	0.001

Interaction energy analysis for fragmet #1(A:57:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.968

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	59	SER	0	0.002	-0.027	3.552	4.992	6.602	0.007	-0.644	-0.973	0.001
4	A	60	LYS	1	0.703	0.848	6.234	29.622	29.622	0.000	0.000	0.000	0.000
5	A	61	MET	0	0.010	0.019	8.862	3.771	3.771	0.000	0.000	0.000	0.000
6	A	62	ILE	0	-0.005	0.000	10.150	-2.222	-2.222	0.000	0.000	0.000	0.000
7	A	63	GLY	0	0.043	0.026	12.716	1.604	1.604	0.000	0.000	0.000	0.000
8	A	64	ILE	0	-0.025	-0.020	15.062	0.017	0.017	0.000	0.000	0.000	0.000
9	A	65	ILE	0	0.010	0.009	18.528	0.515	0.515	0.000	0.000	0.000	0.000
10	A	66	ILE	0	0.005	0.015	21.636	0.101	0.101	0.000	0.000	0.000	0.000
11	A	67	PRO	0	-0.021	-0.003	25.009	0.138	0.138	0.000	0.000	0.000	0.000
12	A	68	ASP	-1	-0.811	-0.919	28.330	-9.194	-9.194	0.000	0.000	0.000	0.000
13	A	69	LEU	0	-0.002	-0.013	27.687	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	70	ASN	0	-0.051	-0.024	30.220	0.118	0.118	0.000	0.000	0.000	0.000
15	A	71	ASN	0	0.014	0.034	32.763	0.379	0.379	0.000	0.000	0.000	0.000
16	A	72	ARG	1	0.953	0.952	32.111	8.336	8.336	0.000	0.000	0.000	0.000
17	A	73	PHE	0	0.023	0.022	30.588	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	74	TYR	0	0.005	-0.042	27.760	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	75	ALA	0	0.002	0.014	27.295	-0.434	-0.434	0.000	0.000	0.000	0.000
20	A	76	GLN	0	-0.012	-0.022	27.809	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	77	ILE	0	0.000	0.020	24.176	-0.305	-0.305	0.000	0.000	0.000	0.000
22	A	78	ILE	0	0.024	0.002	22.739	-0.581	-0.581	0.000	0.000	0.000	0.000
23	A	79	ASP	-1	-0.844	-0.906	23.036	-12.090	-12.090	0.000	0.000	0.000	0.000
24	A	80	GLY	0	0.009	-0.002	24.141	-0.202	-0.202	0.000	0.000	0.000	0.000
25	A	81	ILE	0	-0.025	-0.009	18.267	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	82	GLN	0	-0.038	-0.027	19.227	-1.140	-1.140	0.000	0.000	0.000	0.000
27	A	83	GLU	-1	-0.814	-0.873	19.984	-12.482	-12.482	0.000	0.000	0.000	0.000
28	A	84	VAL	0	-0.027	-0.011	16.888	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	85	ILE	0	0.010	-0.009	14.594	-0.685	-0.685	0.000	0.000	0.000	0.000
30	A	86	GLN	0	-0.024	-0.014	15.303	-1.029	-1.029	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.843	0.936	17.527	15.880	15.880	0.000	0.000	0.000	0.000
32	A	88	GLU	-1	-0.859	-0.915	12.897	-18.549	-18.549	0.000	0.000	0.000	0.000
33	A	89	GLY	0	0.010	0.006	12.631	-1.997	-1.997	0.000	0.000	0.000	0.000
34	A	90	TYR	0	-0.045	-0.023	8.412	-2.297	-2.297	0.000	0.000	0.000	0.000
35	A	91	THR	0	0.018	0.012	13.099	1.908	1.908	0.000	0.000	0.000	0.000
36	A	92	ALA	0	-0.012	-0.010	14.214	-1.186	-1.186	0.000	0.000	0.000	0.000
37	A	93	LEU	0	0.010	0.017	13.204	0.832	0.832	0.000	0.000	0.000	0.000
38	A	94	ILE	0	-0.027	-0.026	16.400	-0.260	-0.260	0.000	0.000	0.000	0.000
39	A	95	SER	0	-0.010	0.011	19.223	0.512	0.512	0.000	0.000	0.000	0.000
40	A	96	PHE	0	0.007	-0.013	21.676	0.013	0.013	0.000	0.000	0.000	0.000
41	A	97	SER	0	-0.022	-0.004	25.454	0.123	0.123	0.000	0.000	0.000	0.000
42	A	98	THR	0	0.041	0.019	27.300	0.185	0.185	0.000	0.000	0.000	0.000
43	A	99	ASN	0	0.036	-0.004	30.000	0.235	0.235	0.000	0.000	0.000	0.000
44	A	100	SER	0	0.040	0.030	29.543	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	101	ASP	-1	-0.854	-0.918	29.483	-10.537	-10.537	0.000	0.000	0.000	0.000
46	A	102	VAL	0	0.086	0.034	25.784	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	103	LYS	1	0.964	0.989	25.345	9.726	9.726	0.000	0.000	0.000	0.000
48	A	104	LYS	1	0.810	0.890	24.723	10.030	10.030	0.000	0.000	0.000	0.000
49	A	105	TYR	0	0.033	0.024	22.980	-0.178	-0.178	0.000	0.000	0.000	0.000
50	A	106	GLN	0	0.002	-0.018	20.915	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	107	ASN	0	-0.031	-0.013	19.880	-0.767	-0.767	0.000	0.000	0.000	0.000
52	A	108	ALA	0	0.023	0.011	19.510	-0.479	-0.479	0.000	0.000	0.000	0.000
53	A	109	ILE	0	0.012	0.003	15.726	-0.743	-0.743	0.000	0.000	0.000	0.000
54	A	110	ILE	0	0.029	0.017	15.286	-1.184	-1.184	0.000	0.000	0.000	0.000
55	A	111	ASN	0	-0.018	-0.014	14.830	-1.042	-1.042	0.000	0.000	0.000	0.000
56	A	112	PHE	0	-0.001	0.005	13.615	-0.514	-0.514	0.000	0.000	0.000	0.000
57	A	113	GLU	-1	-0.783	-0.871	10.753	-26.543	-26.543	0.000	0.000	0.000	0.000
58	A	114	ASN	0	-0.048	-0.014	10.006	-2.187	-2.187	0.000	0.000	0.000	0.000
59	A	115	ASN	0	-0.106	-0.057	10.442	0.222	0.222	0.000	0.000	0.000	0.000
60	A	116	ASN	0	-0.075	-0.037	3.631	-0.990	-0.534	0.002	-0.174	-0.284	0.000
61	A	117	VAL	0	-0.015	0.016	7.006	-2.734	-2.734	0.000	0.000	0.000	0.000
62	A	118	ASP	-1	-0.754	-0.882	5.533	-44.715	-44.715	0.000	0.000	0.000	0.000
63	A	119	GLY	0	0.035	0.002	7.440	-1.710	-1.710	0.000	0.000	0.000	0.000
64	A	120	ILE	0	-0.027	-0.013	10.756	1.614	1.614	0.000	0.000	0.000	0.000
65	A	121	ILE	0	0.006	0.011	14.309	0.310	0.310	0.000	0.000	0.000	0.000
66	A	122	THR	0	0.011	-0.013	17.641	0.581	0.581	0.000	0.000	0.000	0.000
67	A	123	SER	0	0.045	0.041	20.630	0.125	0.125	0.000	0.000	0.000	0.000
68	A	124	ALA	0	-0.006	-0.033	23.697	-0.362	-0.362	0.000	0.000	0.000	0.000
69	A	125	PHE	0	-0.025	-0.013	21.018	0.423	0.423	0.000	0.000	0.000	0.000
70	A	126	THR	0	-0.011	-0.013	25.747	-0.307	-0.307	0.000	0.000	0.000	0.000
71	A	127	ILE	0	0.026	0.019	22.121	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	128	PRO	0	-0.029	0.005	23.842	0.455	0.455	0.000	0.000	0.000	0.000
73	A	129	PRO	0	0.044	-0.008	24.769	-0.448	-0.448	0.000	0.000	0.000	0.000
74	A	130	ASN	0	-0.016	0.000	24.078	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	131	PHE	0	-0.027	-0.011	18.381	-0.401	-0.401	0.000	0.000	0.000	0.000
76	A	132	HIS	0	0.008	-0.005	14.555	0.780	0.780	0.000	0.000	0.000	0.000
77	A	133	LEU	0	-0.018	0.006	13.438	0.380	0.380	0.000	0.000	0.000	0.000
78	A	134	ASN	0	-0.084	-0.040	9.653	1.375	1.375	0.000	0.000	0.000	0.000
79	A	135	THR	0	0.017	-0.012	8.583	-5.218	-5.218	0.000	0.000	0.000	0.000
80	A	136	PRO	0	-0.032	-0.009	7.848	2.960	2.960	0.000	0.000	0.000	0.000
81	A	137	LEU	0	0.023	0.003	10.764	0.662	0.662	0.000	0.000	0.000	0.000
82	A	138	VAL	0	-0.023	0.003	14.460	0.556	0.556	0.000	0.000	0.000	0.000
83	A	139	MET	0	-0.031	0.026	17.356	0.453	0.453	0.000	0.000	0.000	0.000
84	A	140	TYR	0	-0.021	-0.031	20.977	0.653	0.653	0.000	0.000	0.000	0.000
85	A	141	ASP	-1	-0.857	-0.928	23.727	-10.669	-10.669	0.000	0.000	0.000	0.000
86	A	142	SER	0	-0.019	-0.002	25.147	0.082	0.082	0.000	0.000	0.000	0.000
87	A	143	ALA	0	0.030	0.021	27.238	0.193	0.193	0.000	0.000	0.000	0.000
88	A	144	ASN	0	-0.012	-0.025	27.807	-0.916	-0.916	0.000	0.000	0.000	0.000
89	A	145	ILE	0	-0.020	-0.010	26.259	0.341	0.341	0.000	0.000	0.000	0.000
90	A	146	ASN	0	-0.034	-0.016	25.649	-0.414	-0.414	0.000	0.000	0.000	0.000
91	A	147	ASP	-1	-0.775	-0.856	23.134	-13.437	-13.437	0.000	0.000	0.000	0.000
92	A	148	ASP	-1	-0.943	-0.973	18.853	-15.741	-15.741	0.000	0.000	0.000	0.000
93	A	149	ILE	0	-0.001	0.003	18.162	-1.142	-1.142	0.000	0.000	0.000	0.000
94	A	150	VAL	0	-0.005	0.013	16.478	0.765	0.765	0.000	0.000	0.000	0.000
95	A	151	ARG	1	0.824	0.873	19.024	13.312	13.312	0.000	0.000	0.000	0.000
96	A	152	ILE	0	-0.061	-0.032	20.240	0.238	0.238	0.000	0.000	0.000	0.000
97	A	153	VAL	0	-0.039	-0.023	23.762	0.228	0.228	0.000	0.000	0.000	0.000
98	A	154	SER	0	0.040	0.040	27.376	0.150	0.150	0.000	0.000	0.000	0.000
99	A	155	ASN	0	0.041	0.019	30.362	0.223	0.223	0.000	0.000	0.000	0.000
100	A	156	ASN	0	0.024	-0.016	31.900	0.447	0.447	0.000	0.000	0.000	0.000
101	A	157	THR	0	0.021	0.015	35.215	0.212	0.212	0.000	0.000	0.000	0.000
102	A	158	LYS	1	0.825	0.897	36.608	8.881	8.881	0.000	0.000	0.000	0.000
103	A	159	GLY	0	0.041	0.024	37.311	0.235	0.235	0.000	0.000	0.000	0.000
104	A	160	GLY	0	0.026	0.018	38.845	0.220	0.220	0.000	0.000	0.000	0.000
105	A	161	LYS	1	0.924	0.960	41.213	7.600	7.600	0.000	0.000	0.000	0.000
106	A	162	GLU	-1	-0.800	-0.914	41.146	-7.234	-7.234	0.000	0.000	0.000	0.000
107	A	163	SER	0	-0.015	-0.011	42.336	0.121	0.121	0.000	0.000	0.000	0.000
108	A	164	ILE	0	-0.009	0.004	44.765	0.163	0.163	0.000	0.000	0.000	0.000
109	A	165	LYS	1	0.749	0.853	44.438	7.356	7.356	0.000	0.000	0.000	0.000
110	A	166	LEU	0	-0.054	-0.015	44.780	0.118	0.118	0.000	0.000	0.000	0.000
111	A	167	LEU	0	-0.007	0.023	48.667	0.119	0.119	0.000	0.000	0.000	0.000
112	A	168	SER	0	-0.035	-0.038	51.839	0.045	0.045	0.000	0.000	0.000	0.000
113	A	169	LYS	1	0.893	0.932	51.717	6.172	6.172	0.000	0.000	0.000	0.000
114	A	170	LYS	1	0.978	0.995	56.728	5.503	5.503	0.000	0.000	0.000	0.000
115	A	171	ILE	0	-0.071	-0.021	54.393	0.069	0.069	0.000	0.000	0.000	0.000
116	A	172	GLU	-1	-0.910	-0.948	57.231	-5.237	-5.237	0.000	0.000	0.000	0.000
117	A	173	LYS	1	0.840	0.914	56.629	5.388	5.388	0.000	0.000	0.000	0.000
118	A	174	VAL	0	-0.042	-0.024	50.991	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	175	LEU	0	-0.023	0.003	51.702	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	176	ILE	0	0.002	-0.017	46.188	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	177	GLN	0	-0.043	-0.036	47.233	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	178	HIS	0	-0.042	-0.046	42.651	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	179	TRP	0	0.038	0.023	37.279	0.019	0.019	0.000	0.000	0.000	0.000
124	A	180	PRO	0	0.065	0.036	39.219	0.031	0.031	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.029	0.018	38.872	-0.234	-0.234	0.000	0.000	0.000	0.000
126	A	182	SER	0	-0.043	-0.018	37.103	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	183	LEU	0	0.002	0.015	34.147	-0.349	-0.349	0.000	0.000	0.000	0.000
128	A	184	PRO	0	0.028	-0.007	31.092	0.170	0.170	0.000	0.000	0.000	0.000
129	A	185	THR	0	0.035	0.020	30.821	0.244	0.244	0.000	0.000	0.000	0.000
130	A	186	ILE	0	-0.006	0.003	33.597	0.204	0.204	0.000	0.000	0.000	0.000
131	A	187	ARG	1	0.877	0.940	36.689	8.417	8.417	0.000	0.000	0.000	0.000
132	A	188	GLU	-1	-0.788	-0.889	32.454	-9.846	-9.846	0.000	0.000	0.000	0.000
133	A	189	ARG	1	0.885	0.957	36.394	8.712	8.712	0.000	0.000	0.000	0.000
134	A	190	ILE	0	0.039	-0.005	38.882	0.220	0.220	0.000	0.000	0.000	0.000
135	A	191	GLU	-1	-0.848	-0.915	39.731	-7.895	-7.895	0.000	0.000	0.000	0.000
136	A	192	ALA	0	-0.035	-0.010	39.966	0.156	0.156	0.000	0.000	0.000	0.000
137	A	193	MET	0	-0.068	-0.013	42.029	0.181	0.181	0.000	0.000	0.000	0.000
138	A	194	THR	0	0.030	0.019	44.789	0.178	0.178	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.005	0.029	44.525	0.178	0.178	0.000	0.000	0.000	0.000
140	A	196	GLU	-1	-0.814	-0.916	45.655	-6.739	-6.739	0.000	0.000	0.000	0.000
141	A	197	ALA	0	-0.007	0.000	47.489	0.140	0.140	0.000	0.000	0.000	0.000
142	A	198	SER	0	0.008	-0.012	49.902	0.183	0.183	0.000	0.000	0.000	0.000
143	A	199	LYS	1	0.772	0.887	48.250	6.762	6.762	0.000	0.000	0.000	0.000
144	A	200	LEU	0	-0.086	-0.050	50.392	0.107	0.107	0.000	0.000	0.000	0.000
145	A	201	LYS	1	0.900	0.961	53.491	5.607	5.607	0.000	0.000	0.000	0.000
146	A	202	ILE	0	-0.008	0.008	52.262	0.076	0.076	0.000	0.000	0.000	0.000
147	A	203	ASP	-1	-0.871	-0.928	53.835	-5.728	-5.728	0.000	0.000	0.000	0.000
148	A	204	TYR	0	-0.020	-0.037	50.028	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	205	LEU	0	-0.023	0.002	52.729	0.065	0.065	0.000	0.000	0.000	0.000
150	A	206	LEU	0	-0.025	-0.006	46.526	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	207	GLU	-1	-0.755	-0.833	48.709	-6.152	-6.152	0.000	0.000	0.000	0.000
152	A	208	GLU	-1	-0.868	-0.937	43.891	-7.568	-7.568	0.000	0.000	0.000	0.000
153	A	209	THR	0	-0.040	-0.042	44.549	0.174	0.174	0.000	0.000	0.000	0.000
154	A	210	PRO	0	0.019	-0.009	44.011	-0.192	-0.192	0.000	0.000	0.000	0.000
155	A	211	GLU	-1	-0.864	-0.938	37.645	-8.591	-8.591	0.000	0.000	0.000	0.000
156	A	212	ASN	0	-0.035	-0.010	38.229	-0.180	-0.180	0.000	0.000	0.000	0.000
157	A	213	ASN	0	-0.014	-0.009	41.882	0.177	0.177	0.000	0.000	0.000	0.000
158	A	214	PRO	0	0.072	0.033	43.677	0.135	0.135	0.000	0.000	0.000	0.000
159	A	215	TYR	0	-0.006	0.006	46.423	0.129	0.129	0.000	0.000	0.000	0.000
160	A	216	ILE	0	0.023	-0.001	49.404	0.127	0.127	0.000	0.000	0.000	0.000
161	A	217	SER	0	0.033	0.035	47.536	0.066	0.066	0.000	0.000	0.000	0.000
162	A	218	ALA	0	0.020	0.016	49.661	0.080	0.080	0.000	0.000	0.000	0.000
163	A	219	GLN	0	-0.051	-0.030	51.818	0.223	0.223	0.000	0.000	0.000	0.000
164	A	220	SER	0	-0.059	-0.048	52.273	0.171	0.171	0.000	0.000	0.000	0.000
165	A	221	ALA	0	0.022	0.014	51.934	0.092	0.092	0.000	0.000	0.000	0.000
166	A	222	LEU	0	0.014	0.000	54.007	0.093	0.093	0.000	0.000	0.000	0.000
167	A	223	ASN	0	-0.039	0.002	57.134	0.151	0.151	0.000	0.000	0.000	0.000
168	A	224	LYS	1	0.808	0.892	54.197	6.065	6.065	0.000	0.000	0.000	0.000
169	A	225	SER	0	-0.003	-0.006	57.553	0.036	0.036	0.000	0.000	0.000	0.000
170	A	226	ASN	0	-0.008	0.005	58.672	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	227	GLN	0	-0.017	0.001	59.717	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	228	PHE	0	-0.037	-0.025	55.944	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	229	ASP	-1	-0.719	-0.841	57.727	-5.433	-5.433	0.000	0.000	0.000	0.000
174	A	230	ALA	0	-0.047	-0.034	52.974	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	231	ILE	0	-0.020	-0.002	50.523	0.001	0.001	0.000	0.000	0.000	0.000
176	A	232	ILE	0	0.014	0.006	45.538	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	233	THR	0	-0.014	-0.013	45.552	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	234	VAL	0	-0.001	0.015	41.145	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	235	ASN	0	0.056	0.018	38.610	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	236	ASP	-1	-0.683	-0.835	40.973	-7.630	-7.630	0.000	0.000	0.000	0.000
181	A	237	LEU	0	-0.021	0.008	41.349	0.181	0.181	0.000	0.000	0.000	0.000
182	A	238	TYR	0	0.010	-0.030	42.263	0.167	0.167	0.000	0.000	0.000	0.000
183	A	239	ALA	0	0.017	0.017	45.569	0.186	0.186	0.000	0.000	0.000	0.000
184	A	240	ALA	0	0.006	-0.001	46.614	0.183	0.183	0.000	0.000	0.000	0.000
185	A	241	GLU	-1	-0.811	-0.914	47.907	-6.286	-6.286	0.000	0.000	0.000	0.000
186	A	242	ILE	0	0.005	0.011	49.556	0.168	0.168	0.000	0.000	0.000	0.000
187	A	243	ILE	0	0.000	0.005	50.198	0.157	0.157	0.000	0.000	0.000	0.000
188	A	244	LYS	1	0.789	0.884	50.097	6.536	6.536	0.000	0.000	0.000	0.000
189	A	245	GLU	-1	-0.758	-0.847	53.999	-5.598	-5.598	0.000	0.000	0.000	0.000
190	A	246	ALA	0	0.035	0.015	55.754	0.121	0.121	0.000	0.000	0.000	0.000
191	A	247	LYS	1	0.887	0.946	54.791	5.978	5.978	0.000	0.000	0.000	0.000
192	A	248	ARG	1	0.806	0.906	53.365	5.991	5.991	0.000	0.000	0.000	0.000
193	A	249	ARG	1	0.791	0.865	58.264	5.630	5.630	0.000	0.000	0.000	0.000
194	A	250	ASN	0	-0.079	-0.028	62.239	0.070	0.070	0.000	0.000	0.000	0.000
195	A	251	LEU	0	0.015	0.026	60.301	0.050	0.050	0.000	0.000	0.000	0.000
196	A	252	LYS	1	0.771	0.856	59.784	5.249	5.249	0.000	0.000	0.000	0.000
197	A	253	ILE	0	-0.021	0.030	53.705	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	254	PRO	0	-0.045	-0.046	55.549	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	255	ASP	-1	-0.882	-0.938	57.143	-5.324	-5.324	0.000	0.000	0.000	0.000
200	A	256	ASP	-1	-0.836	-0.917	60.472	-5.161	-5.161	0.000	0.000	0.000	0.000
201	A	257	PHE	0	0.000	-0.002	54.311	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	258	GLN	0	-0.008	-0.007	53.233	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	259	LEU	0	-0.025	-0.006	49.567	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	260	VAL	0	-0.021	0.010	45.288	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	261	GLY	0	0.018	0.014	44.523	0.017	0.017	0.000	0.000	0.000	0.000
206	A	262	TYR	0	-0.039	-0.045	36.236	0.000	0.000	0.000	0.000	0.000	0.000
207	A	263	ASP	-1	-0.846	-0.928	36.588	-8.897	-8.897	0.000	0.000	0.000	0.000
208	A	264	ASN	0	0.008	0.004	36.906	0.086	0.086	0.000	0.000	0.000	0.000
209	A	265	ASN	0	0.014	-0.005	37.952	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	266	ILE	0	0.042	0.008	38.716	0.182	0.182	0.000	0.000	0.000	0.000
211	A	267	LEU	0	-0.010	-0.008	40.422	0.182	0.182	0.000	0.000	0.000	0.000
212	A	268	CYS	0	-0.034	0.002	42.004	0.207	0.207	0.000	0.000	0.000	0.000
213	A	269	GLY	0	0.003	0.003	44.475	0.161	0.161	0.000	0.000	0.000	0.000
214	A	270	TYR	0	-0.029	-0.020	43.269	0.144	0.144	0.000	0.000	0.000	0.000
215	A	271	THR	0	-0.052	-0.016	47.583	0.074	0.074	0.000	0.000	0.000	0.000
216	A	272	SER	0	-0.029	0.003	50.076	0.054	0.054	0.000	0.000	0.000	0.000
217	A	273	PRO	0	0.073	0.019	52.918	0.083	0.083	0.000	0.000	0.000	0.000
218	A	274	THR	0	0.030	0.005	48.527	-0.138	-0.138	0.000	0.000	0.000	0.000
219	A	275	ILE	0	0.002	-0.014	45.386	0.066	0.066	0.000	0.000	0.000	0.000
220	A	276	SER	0	0.008	-0.002	45.946	-0.154	-0.154	0.000	0.000	0.000	0.000
221	A	277	THR	0	-0.041	-0.052	41.471	-0.088	-0.088	0.000	0.000	0.000	0.000
222	A	278	ILE	0	0.010	0.013	37.877	0.045	0.045	0.000	0.000	0.000	0.000
223	A	279	ASP	-1	-0.809	-0.897	35.209	-9.143	-9.143	0.000	0.000	0.000	0.000
224	A	280	GLN	0	-0.013	-0.036	32.787	-0.218	-0.218	0.000	0.000	0.000	0.000
225	A	281	ASN	0	-0.048	-0.029	30.853	-0.285	-0.285	0.000	0.000	0.000	0.000
226	A	282	PRO	0	0.045	0.017	29.238	-0.424	-0.424	0.000	0.000	0.000	0.000
227	A	283	LYS	1	0.814	0.889	26.399	11.036	11.036	0.000	0.000	0.000	0.000
228	A	284	LEU	0	0.057	0.031	25.712	-0.491	-0.491	0.000	0.000	0.000	0.000
229	A	285	ILE	0	-0.003	0.011	25.017	-0.635	-0.635	0.000	0.000	0.000	0.000
230	A	286	GLY	0	0.024	0.010	22.995	-0.626	-0.626	0.000	0.000	0.000	0.000
231	A	287	GLN	0	-0.041	-0.033	21.230	-0.588	-0.588	0.000	0.000	0.000	0.000
232	A	288	THR	0	-0.049	-0.045	20.323	-0.717	-0.717	0.000	0.000	0.000	0.000
233	A	289	ALA	0	-0.005	-0.001	19.741	-0.726	-0.726	0.000	0.000	0.000	0.000
234	A	290	ALA	0	0.009	0.001	16.668	-1.109	-1.109	0.000	0.000	0.000	0.000
235	A	291	HIS	0	0.012	-0.002	15.516	-1.850	-1.850	0.000	0.000	0.000	0.000
236	A	292	ARG	1	0.836	0.918	15.709	16.082	16.082	0.000	0.000	0.000	0.000
237	A	293	LEU	0	-0.007	0.008	11.987	-1.106	-1.106	0.000	0.000	0.000	0.000
238	A	294	LEU	0	0.017	-0.002	10.970	-2.416	-2.416	0.000	0.000	0.000	0.000
239	A	295	ASP	-1	-0.861	-0.917	10.943	-21.454	-21.454	0.000	0.000	0.000	0.000
240	A	296	LEU	0	-0.044	-0.019	11.152	-1.486	-1.486	0.000	0.000	0.000	0.000
241	A	297	MET	0	-0.089	-0.030	7.340	-1.595	-1.595	0.000	0.000	0.000	0.000
242	A	298	SER	0	-0.071	-0.046	6.522	-6.012	-6.012	0.000	0.000	0.000	0.000
243	A	299	GLY	0	-0.039	-0.015	8.296	1.299	1.299	0.000	0.000	0.000	0.000
244	A	300	ASN	0	-0.083	-0.029	9.136	3.742	3.742	0.000	0.000	0.000	0.000
245	A	301	ASN	0	0.054	0.002	11.661	-1.246	-1.246	0.000	0.000	0.000	0.000
246	A	302	SER	0	-0.050	-0.016	13.987	1.131	1.131	0.000	0.000	0.000	0.000
247	A	303	THR	0	0.074	0.032	16.738	-0.623	-0.623	0.000	0.000	0.000	0.000
248	A	304	ARG	1	0.921	0.988	18.923	14.405	14.405	0.000	0.000	0.000	0.000
249	A	305	ASN	0	0.086	0.029	20.959	-1.146	-1.146	0.000	0.000	0.000	0.000
250	A	306	SER	0	-0.081	-0.045	22.025	0.152	0.152	0.000	0.000	0.000	0.000
251	A	307	ILE	0	-0.006	0.004	24.299	0.091	0.091	0.000	0.000	0.000	0.000
252	A	308	ILE	0	-0.018	-0.014	25.297	0.034	0.034	0.000	0.000	0.000	0.000
253	A	309	ASP	-1	-0.814	-0.897	29.260	-8.766	-8.766	0.000	0.000	0.000	0.000
254	A	310	VAL	0	0.003	0.021	32.904	-0.118	-0.118	0.000	0.000	0.000	0.000
255	A	311	LEU	0	-0.017	-0.020	35.569	0.198	0.198	0.000	0.000	0.000	0.000
256	A	312	PRO	0	0.006	0.022	38.592	0.013	0.013	0.000	0.000	0.000	0.000
257	A	313	ILE	0	-0.029	-0.018	39.836	0.069	0.069	0.000	0.000	0.000	0.000
258	A	314	LYS	1	0.863	0.909	43.872	6.412	6.412	0.000	0.000	0.000	0.000
259	A	315	ARG	1	0.816	0.891	42.278	7.337	7.337	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.774	-0.877	49.312	-6.016	-6.016	0.000	0.000	0.000	0.000
261	A	317	SER	0	-0.048	-0.021	49.980	0.079	0.079	0.000	0.000	0.000	0.000
262	A	318	THR	0	-0.025	-0.023	50.111	0.001	0.001	0.000	0.000	0.000	0.000
263	A	319	GLU	-1	-0.823	-0.875	51.606	-6.121	-6.121	0.000	0.000	0.000	0.000
264	A	320	GLY	0	-0.042	-0.001	54.470	0.127	0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:LYS)