FMO DATABASE

FMODB ID: ZYM5N

Calculation Name: 2HZS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: B

ChEMBL ID:

UniProt ID: P32585

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:

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2795164.196831
FMO2-HF: Nuclear repulsion	2701518.591534
FMO2-HF: Total energy	-93645.605297
FMO2-MP2: Total energy	-93917.154245

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(B:2:VAL)

Summations of interaction energy for fragment #1(B:2: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.
-12.055	-0.72	1.732	-5.272	-7.794	-0.026

Interaction energy analysis for fragmet #1(B:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.016

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	B	4	GLN	0	0.024	0.013	3.354	-1.171	1.943	0.071	-1.352	-1.833	0.006
4	B	5	LEU	0	0.008	0.009	4.398	-0.201	-0.128	0.000	-0.014	-0.058	0.000
5	B	6	SER	0	-0.039	-0.039	8.107	0.144	0.144	0.000	0.000	0.000	0.000
6	B	7	LEU	0	-0.001	0.006	10.605	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.005	-0.013	11.708	0.014	0.014	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.078	0.037	16.405	0.012	0.012	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.073	-0.024	19.941	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.041	0.026	22.529	0.008	0.008	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.051	0.032	25.807	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	13	ASP	-1	-0.807	-0.918	28.293	-0.073	-0.073	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.915	-0.957	29.717	-0.049	-0.049	0.000	0.000	0.000	0.000
14	B	15	GLY	0	-0.076	-0.033	29.192	0.004	0.004	0.000	0.000	0.000	0.000
15	B	16	TYR	0	-0.024	-0.022	24.436	0.002	0.002	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.832	-0.922	27.693	-0.026	-0.026	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.007	0.005	29.664	0.005	0.005	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.018	0.013	22.534	0.004	0.004	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.073	0.029	23.790	0.005	0.005	0.000	0.000	0.000	0.000
20	B	21	SER	0	0.010	0.023	26.031	0.010	0.010	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.063	-0.039	25.885	0.006	0.006	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.013	0.009	20.380	0.005	0.005	0.000	0.000	0.000	0.000
23	B	24	THR	0	-0.013	-0.008	23.400	0.012	0.012	0.000	0.000	0.000	0.000
24	B	25	THR	0	-0.102	-0.049	25.399	0.007	0.007	0.000	0.000	0.000	0.000
25	B	26	ILE	0	-0.014	-0.005	22.084	0.006	0.006	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.043	-0.043	20.500	0.010	0.010	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.035	-0.012	22.248	0.014	0.014	0.000	0.000	0.000	0.000
28	B	29	ASN	0	-0.084	-0.037	21.756	0.010	0.010	0.000	0.000	0.000	0.000
29	B	30	PRO	0	0.040	0.020	23.566	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	31	PRO	0	-0.003	0.001	21.458	0.007	0.007	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.021	-0.007	18.304	0.006	0.006	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.009	-0.007	19.467	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.063	-0.028	14.290	0.022	0.022	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.023	-0.036	18.114	-0.019	-0.019	0.000	0.000	0.000	0.000
35	B	36	SER	0	-0.006	0.003	14.720	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	LEU	0	0.038	0.026	16.685	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	38	CYS	0	-0.045	-0.011	14.312	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	39	THR	0	0.034	0.012	16.477	0.009	0.009	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.015	-0.014	15.898	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.002	-0.007	16.992	0.054	0.054	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.884	0.932	17.755	0.158	0.158	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.064	0.029	18.975	0.028	0.028	0.000	0.000	0.000	0.000
43	B	44	ASN	0	-0.011	-0.016	21.477	0.003	0.003	0.000	0.000	0.000	0.000
44	B	45	PRO	0	0.025	0.018	25.089	0.000	0.000	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.048	-0.024	27.376	0.007	0.007	0.000	0.000	0.000	0.000
46	B	47	TYR	0	-0.107	-0.049	25.812	0.011	0.011	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.865	-0.936	26.995	-0.156	-0.156	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.063	-0.022	23.065	0.013	0.013	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.901	-0.936	25.692	-0.123	-0.123	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.041	-0.036	21.835	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	52	VAL	0	-0.002	-0.006	21.866	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.035	-0.002	17.856	0.030	0.030	0.000	0.000	0.000	0.000
53	B	54	SER	0	0.060	0.036	21.360	0.004	0.004	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.905	0.932	17.057	0.114	0.114	0.000	0.000	0.000	0.000
55	B	56	ASN	0	0.005	-0.003	23.459	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	57	GLN	0	-0.020	-0.008	18.356	0.016	0.016	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.063	0.024	20.668	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	59	VAL	0	-0.021	-0.004	15.936	-0.030	-0.030	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.855	-0.908	15.978	-0.476	-0.476	0.000	0.000	0.000	0.000
60	B	61	PRO	0	0.002	0.018	16.210	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	62	ASN	0	0.065	0.032	11.890	0.044	0.044	0.000	0.000	0.000	0.000
62	B	63	ARG	1	0.832	0.903	15.148	0.419	0.419	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.026	-0.003	12.732	-0.084	-0.084	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.881	0.930	9.701	0.626	0.626	0.000	0.000	0.000	0.000
65	B	66	LEU	0	0.005	0.010	11.966	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.067	-0.045	11.825	0.003	0.003	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.919	0.950	13.663	0.063	0.063	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.901	-0.943	15.420	0.018	0.018	0.000	0.000	0.000	0.000
69	B	70	VAL	0	-0.011	-0.005	17.545	0.006	0.006	0.000	0.000	0.000	0.000
70	B	71	PRO	0	0.033	0.023	21.279	0.001	0.001	0.000	0.000	0.000	0.000
71	B	72	PHE	0	0.075	0.008	21.690	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.033	-0.017	25.647	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	74	TYR	0	0.026	0.007	26.212	0.002	0.002	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.004	0.015	22.735	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	76	ILE	0	0.013	0.016	26.670	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.749	-0.887	29.914	-0.022	-0.022	0.000	0.000	0.000	0.000
77	B	78	GLU	-1	-0.836	-0.904	23.329	-0.039	-0.039	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.066	-0.043	25.106	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	80	MET	0	-0.038	-0.021	27.647	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	81	MET	0	-0.070	-0.025	31.335	0.000	0.000	0.000	0.000	0.000	0.000
81	B	82	ASP	-1	-0.769	-0.843	28.595	-0.064	-0.064	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.794	0.875	29.141	0.071	0.071	0.000	0.000	0.000	0.000
83	B	84	PRO	0	0.086	0.063	33.348	0.005	0.005	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.018	0.015	32.325	0.003	0.003	0.000	0.000	0.000	0.000
85	B	86	ASN	0	-0.069	-0.056	34.809	0.003	0.003	0.000	0.000	0.000	0.000
86	B	87	PHE	0	-0.071	-0.026	36.832	0.003	0.003	0.000	0.000	0.000	0.000
87	B	88	ARG	1	0.907	0.948	32.784	0.009	0.009	0.000	0.000	0.000	0.000
88	B	89	ILE	0	-0.018	-0.022	33.850	0.002	0.002	0.000	0.000	0.000	0.000
89	B	90	LEU	0	-0.120	-0.042	30.994	0.007	0.007	0.000	0.000	0.000	0.000
90	B	159	GLU	-1	-0.932	-0.964	28.837	0.037	0.037	0.000	0.000	0.000	0.000
91	B	160	SER	0	-0.058	-0.029	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	161	CYS	0	-0.129	-0.054	20.813	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	162	SER	0	0.033	0.004	20.067	0.010	0.010	0.000	0.000	0.000	0.000
94	B	163	PRO	0	0.031	0.003	16.044	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	164	TRP	0	-0.010	-0.009	14.761	-0.034	-0.034	0.000	0.000	0.000	0.000
96	B	165	SER	0	-0.068	-0.036	8.484	0.002	0.002	0.000	0.000	0.000	0.000
97	B	166	LEU	0	-0.001	-0.012	10.449	-0.056	-0.056	0.000	0.000	0.000	0.000
98	B	167	GLN	0	-0.005	-0.028	6.050	-0.032	-0.032	0.000	0.000	0.000	0.000
99	B	168	ILE	0	0.031	0.024	7.806	0.198	0.198	0.000	0.000	0.000	0.000
100	B	169	SER	0	-0.021	0.004	7.152	-0.396	-0.396	0.000	0.000	0.000	0.000
101	B	170	ASP	-1	-0.872	-0.927	7.695	-1.484	-1.484	0.000	0.000	0.000	0.000
102	B	171	ILE	0	-0.050	-0.016	9.779	-0.031	-0.031	0.000	0.000	0.000	0.000
103	B	172	PRO	0	-0.033	-0.018	10.434	-0.065	-0.065	0.000	0.000	0.000	0.000
104	B	173	ALA	0	0.029	0.025	11.064	0.131	0.131	0.000	0.000	0.000	0.000
105	B	174	ALA	0	-0.028	-0.022	12.791	0.083	0.083	0.000	0.000	0.000	0.000
106	B	175	GLY	0	0.038	0.010	16.455	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	176	ASN	0	-0.052	-0.021	18.853	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	177	ASN	0	-0.038	-0.027	21.283	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	178	ARG	1	0.914	0.982	13.735	0.504	0.504	0.000	0.000	0.000	0.000
110	B	179	SER	0	-0.033	-0.043	16.400	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	180	VAL	0	0.042	-0.002	11.876	0.025	0.025	0.000	0.000	0.000	0.000
112	B	181	SER	0	-0.014	-0.005	11.059	-0.045	-0.045	0.000	0.000	0.000	0.000
113	B	182	MET	0	0.028	0.015	7.707	0.013	0.013	0.000	0.000	0.000	0.000
114	B	183	GLN	0	-0.039	-0.033	6.466	0.130	0.130	0.000	0.000	0.000	0.000
115	B	184	THR	0	0.016	0.007	3.722	-0.424	-0.141	0.001	-0.109	-0.175	0.000
116	B	185	ILE	0	-0.039	-0.034	3.037	0.472	1.857	0.091	-0.367	-1.109	0.000
117	B	186	ALA	0	0.010	0.018	2.551	-6.129	-3.364	0.927	-1.773	-1.919	-0.024
118	B	187	GLU	-1	-0.801	-0.882	4.710	-0.279	-0.117	-0.001	-0.008	-0.152	0.000
119	B	188	THR	0	-0.055	-0.021	6.207	0.576	0.576	0.000	0.000	0.000	0.000
120	B	189	ILE	0	0.012	0.003	8.227	-0.121	-0.121	0.000	0.000	0.000	0.000
121	B	190	ILE	0	-0.024	0.002	11.187	0.015	0.015	0.000	0.000	0.000	0.000
122	B	191	LEU	0	0.011	0.001	14.422	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	192	SER	0	0.011	0.004	17.043	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	193	SER	0	-0.018	-0.030	20.404	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	194	ALA	0	0.053	0.017	23.145	0.002	0.002	0.000	0.000	0.000	0.000
126	B	195	GLY	0	0.003	0.006	26.776	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	196	LYS	1	0.920	0.954	29.637	0.003	0.003	0.000	0.000	0.000	0.000
128	B	197	ASN	0	0.016	0.002	28.208	0.003	0.003	0.000	0.000	0.000	0.000
129	B	198	SER	0	0.037	0.038	25.834	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	199	SER	0	0.068	0.049	24.482	0.000	0.000	0.000	0.000	0.000	0.000
131	B	200	VAL	0	0.091	0.020	18.857	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	201	SER	0	0.043	0.024	21.463	-0.016	-0.016	0.000	0.000	0.000	0.000
133	B	202	SER	0	-0.036	-0.011	23.685	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	203	LEU	0	0.002	0.003	20.903	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	204	MET	0	0.017	0.027	16.543	0.001	0.001	0.000	0.000	0.000	0.000
136	B	205	ASN	0	-0.025	-0.023	20.798	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	206	GLY	0	-0.052	-0.016	24.059	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.022	-0.014	16.859	0.006	0.006	0.000	0.000	0.000	0.000
139	B	208	GLY	0	-0.038	-0.009	20.797	-0.014	-0.014	0.000	0.000	0.000	0.000
140	B	209	TYR	0	-0.078	-0.060	16.434	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	210	VAL	0	-0.028	-0.014	21.629	0.026	0.026	0.000	0.000	0.000	0.000
142	B	211	PHE	0	0.016	0.013	21.963	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	212	GLU	-1	-0.816	-0.873	21.057	-0.257	-0.257	0.000	0.000	0.000	0.000
144	B	213	PHE	0	0.024	0.001	18.171	0.012	0.012	0.000	0.000	0.000	0.000
145	B	214	GLN	0	0.038	0.022	20.050	-0.016	-0.016	0.000	0.000	0.000	0.000
146	B	215	TYR	0	-0.014	-0.007	13.999	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	216	LEU	0	0.022	0.021	18.956	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	217	THR	0	-0.040	-0.018	15.429	0.003	0.003	0.000	0.000	0.000	0.000
149	B	218	ILE	0	0.009	-0.006	18.747	0.017	0.017	0.000	0.000	0.000	0.000
150	B	219	GLY	0	0.052	0.019	19.196	-0.013	-0.013	0.000	0.000	0.000	0.000
151	B	220	VAL	0	-0.017	0.003	19.790	0.016	0.016	0.000	0.000	0.000	0.000
152	B	221	LYS	1	0.849	0.918	11.209	-0.035	-0.035	0.000	0.000	0.000	0.000
153	B	222	PHE	0	0.033	0.011	16.503	0.010	0.010	0.000	0.000	0.000	0.000
154	B	223	PHE	0	0.009	0.004	12.389	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	224	MET	0	0.023	0.014	15.214	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	225	LYS	1	0.961	0.967	15.502	-0.058	-0.058	0.000	0.000	0.000	0.000
157	B	226	HIS	0	0.013	-0.005	13.750	0.007	0.007	0.000	0.000	0.000	0.000
158	B	227	GLY	0	0.038	0.030	10.514	0.030	0.030	0.000	0.000	0.000	0.000
159	B	228	LEU	0	-0.021	0.005	10.196	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	229	ILE	0	-0.046	-0.018	9.335	0.016	0.016	0.000	0.000	0.000	0.000
161	B	230	LEU	0	0.017	-0.006	12.765	-0.048	-0.048	0.000	0.000	0.000	0.000
162	B	231	GLU	-1	-0.817	-0.881	11.862	-0.103	-0.103	0.000	0.000	0.000	0.000
163	B	232	LEU	0	0.003	0.017	15.899	-0.022	-0.022	0.000	0.000	0.000	0.000
164	B	233	GLN	0	-0.024	-0.030	13.918	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	234	LYS	1	0.814	0.907	19.326	0.085	0.085	0.000	0.000	0.000	0.000
166	B	235	ILE	0	0.019	-0.005	17.228	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	236	TRP	0	-0.015	-0.015	21.239	0.006	0.006	0.000	0.000	0.000	0.000
168	B	237	GLN	0	-0.039	-0.015	22.657	-0.024	-0.024	0.000	0.000	0.000	0.000
169	B	238	ILE	0	-0.030	-0.026	23.369	0.014	0.014	0.000	0.000	0.000	0.000
170	B	239	GLU	-1	-0.871	-0.925	25.823	-0.133	-0.133	0.000	0.000	0.000	0.000
171	B	240	GLU	-1	-0.871	-0.940	28.909	-0.055	-0.055	0.000	0.000	0.000	0.000
172	B	241	ALA	0	-0.074	-0.030	32.282	0.005	0.005	0.000	0.000	0.000	0.000
173	B	242	GLY	0	0.007	0.004	31.737	0.003	0.003	0.000	0.000	0.000	0.000
174	B	243	ASN	0	-0.018	-0.022	27.051	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	244	SER	0	0.004	0.009	27.516	0.003	0.003	0.000	0.000	0.000	0.000
176	B	245	GLN	0	0.012	-0.010	25.558	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	246	ILE	0	0.051	0.027	21.594	0.002	0.002	0.000	0.000	0.000	0.000
178	B	247	THR	0	-0.013	0.001	21.143	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	248	SER	0	-0.048	-0.018	24.201	0.012	0.012	0.000	0.000	0.000	0.000
180	B	249	GLY	0	0.031	0.026	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	250	GLY	0	0.025	0.009	26.637	0.008	0.008	0.000	0.000	0.000	0.000
182	B	251	PHE	0	-0.037	0.000	21.989	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	252	LEU	0	0.001	0.004	16.365	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	253	LEU	0	-0.030	-0.016	18.189	0.009	0.009	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.882	0.942	8.346	0.411	0.411	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.040	0.031	13.533	0.042	0.042	0.000	0.000	0.000	0.000
187	B	256	TYR	0	-0.068	-0.081	7.072	-0.072	-0.072	0.000	0.000	0.000	0.000
188	B	257	ILE	0	0.055	0.036	7.093	0.081	0.081	0.000	0.000	0.000	0.000
189	B	258	ASN	0	-0.011	0.006	2.798	-1.247	-0.549	0.189	-0.216	-0.671	0.002
190	B	259	VAL	0	0.008	-0.011	3.267	-0.420	0.227	0.035	-0.199	-0.484	-0.001
191	B	260	SER	0	-0.027	-0.015	2.795	-2.467	-0.449	0.416	-1.235	-1.199	-0.009
192	B	261	ARG	0	-0.030	-0.019	3.816	-0.560	-0.370	0.003	0.001	-0.194	0.000
193	B	262	GLY	0	0.012	0.020	6.475	0.599	0.599	0.000	0.000	0.000	0.000
194	B	263	THR	0	-0.020	-0.072	8.983	-0.103	-0.103	0.000	0.000	0.000	0.000
195	B	264	ASP	-1	-0.908	-0.905	9.387	0.022	0.022	0.000	0.000	0.000	0.000
196	B	265	ILE	0	0.070	0.012	10.931	-0.032	-0.032	0.000	0.000	0.000	0.000
197	B	266	ASP	-1	-0.859	-0.919	12.880	0.053	0.053	0.000	0.000	0.000	0.000
198	B	267	ARG	0	0.052	0.036	8.519	0.184	0.184	0.000	0.000	0.000	0.000
199	B	268	ILE	0	0.009	0.013	7.037	-0.025	-0.025	0.000	0.000	0.000	0.000
200	B	269	ASN	0	0.053	0.023	10.947	-0.078	-0.078	0.000	0.000	0.000	0.000
201	B	270	TYR	0	-0.069	-0.027	13.063	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	271	THR	0	-0.009	-0.030	8.487	0.028	0.028	0.000	0.000	0.000	0.000
203	B	272	GLU	-1	-0.866	-0.914	11.776	-0.296	-0.296	0.000	0.000	0.000	0.000
204	B	273	THR	0	-0.048	-0.024	13.745	0.000	0.000	0.000	0.000	0.000	0.000
205	B	274	VAL	0	-0.006	0.002	13.598	0.002	0.002	0.000	0.000	0.000	0.000
206	B	275	LEU	0	0.001	0.001	10.911	0.002	0.002	0.000	0.000	0.000	0.000
207	B	276	MET	0	0.000	-0.002	15.065	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	277	ASN	0	-0.074	-0.039	18.322	0.017	0.017	0.000	0.000	0.000	0.000
209	B	278	LEU	0	0.073	0.056	16.396	0.003	0.003	0.000	0.000	0.000	0.000
210	B	279	LYS	1	0.858	0.923	18.934	0.148	0.148	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.793	0.882	20.511	0.061	0.061	0.000	0.000	0.000	0.000
212	B	281	GLU	-1	-0.959	-0.983	22.428	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	282	LEU	0	0.029	0.028	20.738	0.004	0.004	0.000	0.000	0.000	0.000
214	B	283	GLN	0	0.019	0.013	24.555	0.001	0.001	0.000	0.000	0.000	0.000
215	B	284	GLY	0	-0.057	-0.022	26.258	0.008	0.008	0.000	0.000	0.000	0.000
216	B	285	TYR	0	-0.039	-0.024	26.667	0.000	0.000	0.000	0.000	0.000	0.000
217	B	286	ILE	0	-0.005	-0.003	22.653	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	287	GLU	-1	-0.899	-0.943	22.852	-0.160	-0.160	0.000	0.000	0.000	0.000
219	B	288	LEU	0	0.021	0.015	17.389	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	289	SER	0	-0.007	-0.021	18.934	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	290	VAL	0	-0.021	-0.007	14.586	-0.025	-0.025	0.000	0.000	0.000	0.000
222	B	291	PRO	0	0.011	0.026	14.326	0.019	0.019	0.000	0.000	0.000	0.000
223	B	292	ASP	-1	-0.760	-0.901	16.414	-0.397	-0.397	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.874	0.940	15.032	0.544	0.544	0.000	0.000	0.000	0.000
225	B	294	GLN	0	0.012	-0.007	15.581	-0.066	-0.066	0.000	0.000	0.000	0.000
226	B	295	SER	0	-0.039	-0.018	17.446	0.018	0.018	0.000	0.000	0.000	0.000
227	B	296	MET	0	-0.093	-0.036	10.208	0.020	0.020	0.000	0.000	0.000	0.000
228	B	297	ASP	-1	-0.768	-0.872	12.590	-0.722	-0.722	0.000	0.000	0.000	0.000
229	B	298	SER	0	-0.017	-0.015	13.296	0.036	0.036	0.000	0.000	0.000	0.000
230	B	299	ARG	1	0.802	0.860	14.780	0.584	0.584	0.000	0.000	0.000	0.000
231	B	300	VAL	0	-0.060	-0.036	16.827	0.042	0.042	0.000	0.000	0.000	0.000
232	B	301	ALA	0	0.007	-0.013	20.153	0.001	0.001	0.000	0.000	0.000	0.000
233	B	302	HIS	0	-0.045	-0.034	23.256	0.014	0.014	0.000	0.000	0.000	0.000
234	B	303	GLY	0	0.092	0.060	26.827	0.003	0.003	0.000	0.000	0.000	0.000
235	B	304	ASN	0	-0.073	-0.025	27.747	0.006	0.006	0.000	0.000	0.000	0.000
236	B	305	ILE	0	0.000	0.002	29.641	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	306	LEU	0	0.016	0.012	26.213	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	307	ILE	0	0.002	0.008	29.818	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL)