FMO DATABASE

FMODB ID: 981M2

Calculation Name: 4YWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YWK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3I4

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:

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280803.165066
FMO2-HF: Nuclear repulsion	2201296.210524
FMO2-HF: Total energy	-79506.954541
FMO2-MP2: Total energy	-79741.949197

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:1:VAL)

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

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.
-10.154	-4.535	3.955	-3.38	-6.19	-0.005

Interaction energy analysis for fragmet #1(A:1:VAL)

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 : 0.007

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	3	ARG	1	0.950	0.951	3.587	-0.495	1.014	0.003	-0.777	-0.734	0.005
4	A	4	GLU	-1	-0.993	-1.002	6.591	0.350	0.350	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.775	-0.869	2.144	-2.158	-2.665	3.541	-0.833	-2.200	-0.004
6	A	6	MET	0	-0.035	-0.019	3.184	-1.518	-0.289	0.273	-0.474	-1.027	0.003
7	A	7	ILE	0	-0.040	-0.015	4.652	-0.588	-0.506	-0.001	-0.010	-0.071	0.000
8	A	8	GLU	-1	-0.957	-0.965	7.653	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.715	0.817	3.132	1.197	1.978	0.064	-0.255	-0.589	-0.002
10	A	10	PHE	0	0.018	-0.007	7.592	-0.126	-0.126	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.018	-0.009	9.724	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.003	0.002	10.147	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.010	0.009	11.368	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.062	-0.040	13.010	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.734	0.845	15.293	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.951	-0.990	14.967	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	0.002	15.804	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.082	-0.045	17.559	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.834	-0.917	20.859	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.968	-0.986	23.098	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.971	-0.978	25.731	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.065	-0.035	24.863	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.033	-0.025	25.518	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.028	0.024	21.775	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.002	-0.015	21.082	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.017	-0.043	17.884	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	ARG	1	1.004	1.015	20.127	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.003	0.005	22.007	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.867	0.934	21.093	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.029	0.023	18.439	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.008	-0.005	22.440	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.905	-0.951	25.819	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.075	-0.041	21.512	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.039	-0.017	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.059	-0.015	28.710	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.008	-0.005	31.889	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.054	-0.034	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.023	0.028	28.712	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.920	0.948	25.950	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.970	0.974	25.076	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.004	-0.015	21.725	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	0.009	18.377	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.005	0.005	18.901	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.018	-0.002	14.088	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.802	-0.895	17.352	0.119	0.119	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.010	-0.035	11.346	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.008	0.007	14.289	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.002	0.041	16.181	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.033	0.028	9.472	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.006	-0.014	11.505	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.127	-0.070	12.565	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.013	-0.005	11.177	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.761	-0.879	6.565	-0.483	-0.483	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.027	0.010	8.492	0.088	0.088	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.921	-0.939	3.323	-5.252	-3.831	0.051	-0.653	-0.819	-0.005
56	A	56	LEU	0	0.034	0.024	4.366	0.210	0.417	0.000	-0.025	-0.182	0.000
57	A	57	ALA	0	0.006	-0.009	5.389	0.292	0.288	-0.001	0.000	0.005	0.000
58	A	58	HIS	0	-0.024	-0.012	7.351	0.080	0.080	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.839	-0.928	3.602	-1.165	-0.264	0.025	-0.353	-0.573	-0.002
60	A	60	VAL	0	-0.033	-0.011	6.307	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.060	-0.026	9.333	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.869	-0.950	8.148	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.100	-0.045	5.441	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.001	0.013	8.820	0.194	0.194	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.870	-0.925	11.459	0.296	0.296	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.899	-0.941	7.072	0.325	0.325	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.047	0.024	7.752	0.179	0.179	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.034	-0.034	8.685	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.028	-0.006	11.637	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.041	0.022	7.914	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.017	0.011	9.877	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.836	-0.929	11.677	0.207	0.207	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.874	-0.941	12.149	0.292	0.292	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.007	0.007	11.046	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.026	-0.019	13.065	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.066	-0.038	16.495	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.006	0.017	13.888	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.023	0.017	15.678	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.045	-0.020	18.197	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.958	0.985	20.199	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.945	-0.976	17.648	0.070	0.070	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.831	-0.898	19.922	0.066	0.066	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.088	-0.059	22.024	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.041	-0.002	24.666	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.822	0.911	24.839	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.909	-0.971	23.377	0.089	0.089	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.910	-0.948	24.963	0.081	0.081	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	0.003	24.241	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.013	0.003	25.011	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.907	17.119	-0.269	-0.269	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.001	0.018	19.820	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.062	-0.024	18.951	0.042	0.042	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.001	0.010	14.936	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.746	0.922	16.866	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.051	0.022	11.889	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.009	0.002	16.996	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.031	-0.025	18.243	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.014	-0.004	15.392	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.007	0.000	15.346	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.963	-0.970	18.490	0.031	0.031	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.013	-0.010	20.679	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.027	0.006	21.528	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.001	-0.007	25.177	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.004	27.745	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.780	0.876	28.921	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.848	-0.915	26.436	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.090	-0.025	23.800	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.019	-0.011	23.977	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.112	-0.070	22.936	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.883	-0.952	19.968	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.093	0.059	18.420	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.085	-0.043	18.132	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.045	-0.032	13.923	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.944	0.998	13.291	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.039	-0.001	13.727	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.026	-0.016	15.413	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.057	0.012	18.675	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.048	-0.015	21.391	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.901	-0.948	24.989	0.056	0.056	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.027	-0.034	28.315	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.083	-0.037	31.504	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.054	0.044	32.753	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.049	-0.029	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.892	0.932	36.525	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.073	0.037	34.651	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.049	-0.011	35.376	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.911	-0.951	35.165	0.066	0.066	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.087	-0.042	34.737	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.980	1.014	33.861	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.037	-0.028	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	182	PHE	0	0.017	-0.002	26.250	0.003	0.003	0.000	0.000	0.000	0.000
132	A	183	GLN	0	0.068	0.030	30.341	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.045	-0.016	30.331	0.005	0.005	0.000	0.000	0.000	0.000
134	A	185	PHE	0	0.103	0.051	29.695	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	186	ARG	1	0.735	0.858	31.549	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	187	ILE	0	0.048	0.032	27.979	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	188	GLN	0	-0.033	-0.031	31.926	0.000	0.000	0.000	0.000	0.000	0.000
138	A	189	ASP	-1	-0.715	-0.866	32.383	0.043	0.043	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.882	0.941	30.433	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	191	PRO	0	0.018	0.016	35.835	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	192	GLU	-1	-0.759	-0.866	36.580	0.032	0.032	0.000	0.000	0.000	0.000
142	A	193	THR	0	-0.054	-0.034	33.483	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	194	LEU	0	-0.061	-0.014	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.877	0.933	37.076	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	196	GLY	0	0.025	0.003	41.385	0.001	0.001	0.000	0.000	0.000	0.000
146	A	197	GLY	0	-0.007	-0.005	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.849	-0.909	36.559	0.024	0.024	0.000	0.000	0.000	0.000
148	A	199	MET	0	0.000	-0.009	40.497	0.001	0.001	0.000	0.000	0.000	0.000
149	A	200	PRO	0	-0.006	0.011	36.997	0.001	0.001	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.930	0.967	32.954	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	202	PHE	0	0.025	-0.009	32.826	0.001	0.001	0.000	0.000	0.000	0.000
152	A	203	ILE	0	-0.017	0.000	26.064	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	204	ASP	-1	-0.785	-0.864	30.354	0.059	0.059	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.037	0.020	27.175	0.005	0.005	0.000	0.000	0.000	0.000
155	A	206	ILE	0	-0.048	-0.031	26.368	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	207	LEU	0	0.056	0.022	24.837	0.011	0.011	0.000	0.000	0.000	0.000
157	A	208	LEU	0	0.057	0.053	24.423	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.836	-0.990	24.927	0.139	0.139	0.000	0.000	0.000	0.000
159	A	210	ASP	-1	-0.827	-0.921	25.906	0.118	0.118	0.000	0.000	0.000	0.000
160	A	211	ILE	0	-0.106	-0.068	26.228	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.050	-0.012	28.261	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	213	ASP	-1	-0.883	-0.935	31.076	0.065	0.065	0.000	0.000	0.000	0.000
163	A	214	VAL	0	-0.078	-0.039	28.875	0.000	0.000	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.009	-0.002	32.166	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	216	LEU	0	0.034	0.018	33.988	0.000	0.000	0.000	0.000	0.000	0.000
166	A	217	PRO	0	-0.070	-0.052	37.086	0.000	0.000	0.000	0.000	0.000	0.000
167	A	218	GLY	0	-0.030	-0.014	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	219	ASP	-1	-0.815	-0.885	34.809	0.050	0.050	0.000	0.000	0.000	0.000
169	A	220	ARG	1	0.745	0.828	33.515	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.002	0.004	29.272	0.000	0.000	0.000	0.000	0.000	0.000
171	A	222	ILE	0	0.026	0.015	24.355	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	223	VAL	0	-0.015	-0.010	24.450	0.004	0.004	0.000	0.000	0.000	0.000
173	A	224	THR	0	0.060	0.019	18.892	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	225	GLY	0	0.010	-0.006	19.498	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	226	ILE	0	0.057	0.056	15.429	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	227	LEU	0	-0.050	-0.028	18.819	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.787	0.879	17.460	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	229	VAL	0	-0.020	-0.021	23.100	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	230	VAL	0	0.016	0.018	26.561	0.002	0.002	0.000	0.000	0.000	0.000
180	A	231	LEU	0	-0.036	-0.013	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	232	GLU	-1	-0.886	-0.943	32.777	0.043	0.043	0.000	0.000	0.000	0.000
182	A	233	LYS	1	0.979	0.966	35.519	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.803	0.857	39.049	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.827	-0.870	40.742	0.031	0.031	0.000	0.000	0.000	0.000
185	A	236	LYS	1	0.905	0.960	37.162	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	237	THR	0	0.012	-0.001	39.415	0.000	0.000	0.000	0.000	0.000	0.000
187	A	238	PRO	0	-0.034	-0.023	37.124	0.001	0.001	0.000	0.000	0.000	0.000
188	A	239	ILE	0	0.000	0.019	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	240	PHE	0	0.033	0.004	28.534	0.001	0.001	0.000	0.000	0.000	0.000
190	A	241	ARG	1	0.817	0.915	29.497	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	242	LYS	1	0.994	0.991	23.907	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	243	ILE	0	-0.020	-0.004	25.784	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	244	LEU	0	0.017	0.011	21.601	0.003	0.003	0.000	0.000	0.000	0.000
194	A	245	GLU	-1	-0.867	-0.922	20.831	0.173	0.173	0.000	0.000	0.000	0.000
195	A	246	VAL	0	-0.048	-0.027	21.296	0.014	0.014	0.000	0.000	0.000	0.000
196	A	247	ASN	0	0.001	0.003	17.151	0.008	0.008	0.000	0.000	0.000	0.000
197	A	248	HIS	0	0.026	0.016	20.277	0.015	0.015	0.000	0.000	0.000	0.000
198	A	249	ILE	0	-0.013	-0.009	22.310	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	250	GLU	-1	-0.896	-0.939	25.772	0.091	0.091	0.000	0.000	0.000	0.000

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