FMO DATABASE

FMODB ID: R53G8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2794419.919989
FMO2-HF: Nuclear repulsion	2700773.327979
FMO2-HF: Total energy	-93646.59201
FMO2-MP2: Total energy	-93918.040711

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.
-13.318	-4.246	6.598	-6.251	-9.42	-0.04

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 : 0.010

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	0.016	0.008	2.881	-0.604	2.332	0.953	-1.574	-2.316	0.000
4	B	5	LEU	0	-0.001	-0.001	4.153	-0.100	-0.022	0.001	-0.021	-0.057	0.000
5	B	6	SER	0	-0.023	-0.026	7.807	0.177	0.177	0.000	0.000	0.000	0.000
6	B	7	LEU	0	-0.003	0.007	10.533	-0.008	-0.008	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.014	-0.007	11.857	0.007	0.007	0.000	0.000	0.000	0.000
8	B	9	GLY	0	0.048	0.022	16.546	0.016	0.016	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.067	-0.026	20.120	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.017	0.020	22.753	0.008	0.008	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.062	0.032	26.049	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	13	ASP	-1	-0.792	-0.903	28.125	-0.106	-0.106	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.935	-0.964	29.783	-0.072	-0.072	0.000	0.000	0.000	0.000
14	B	15	GLY	0	-0.034	-0.012	29.446	0.005	0.005	0.000	0.000	0.000	0.000
15	B	16	TYR	0	-0.008	-0.010	24.386	0.000	0.000	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.855	-0.935	27.590	-0.048	-0.048	0.000	0.000	0.000	0.000
17	B	18	LEU	0	0.004	0.010	29.571	0.006	0.006	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.010	0.020	22.629	0.002	0.002	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.056	0.022	23.806	0.003	0.003	0.000	0.000	0.000	0.000
20	B	21	SER	0	0.007	0.017	25.883	0.010	0.010	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.048	-0.021	25.373	0.007	0.007	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.013	0.002	20.137	0.004	0.004	0.000	0.000	0.000	0.000
23	B	24	THR	0	-0.025	-0.013	22.908	0.012	0.012	0.000	0.000	0.000	0.000
24	B	25	THR	0	-0.100	-0.064	25.020	0.009	0.009	0.000	0.000	0.000	0.000
25	B	26	ILE	0	-0.018	0.007	21.869	0.008	0.008	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.044	-0.046	20.488	0.012	0.012	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.028	-0.002	22.161	0.016	0.016	0.000	0.000	0.000	0.000
28	B	29	ASN	0	-0.081	-0.046	21.473	0.016	0.016	0.000	0.000	0.000	0.000
29	B	30	PRO	0	0.034	0.015	23.290	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	31	PRO	0	-0.011	0.006	21.528	0.005	0.005	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.020	-0.013	18.136	0.009	0.009	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.005	-0.003	19.469	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	34	TYR	0	-0.073	-0.041	14.748	0.028	0.028	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.015	-0.037	18.320	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	36	SER	0	0.004	0.009	14.138	0.012	0.012	0.000	0.000	0.000	0.000
36	B	37	LEU	0	0.041	0.041	17.175	-0.023	-0.023	0.000	0.000	0.000	0.000
37	B	38	CYS	0	-0.048	-0.010	14.987	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	39	THR	0	0.041	0.019	16.795	0.003	0.003	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.007	-0.003	16.179	-0.037	-0.037	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.008	-0.014	17.017	0.061	0.061	0.000	0.000	0.000	0.000
41	B	42	LYS	1	0.884	0.925	17.480	0.166	0.166	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.063	0.026	18.694	0.032	0.032	0.000	0.000	0.000	0.000
43	B	44	ASN	0	0.030	0.017	21.448	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	45	PRO	0	0.009	0.011	25.000	0.003	0.003	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.067	-0.039	27.370	0.009	0.009	0.000	0.000	0.000	0.000
46	B	47	TYR	0	-0.101	-0.057	25.846	0.014	0.014	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.854	-0.923	26.878	-0.158	-0.158	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.066	-0.036	23.131	0.015	0.015	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.894	-0.937	25.359	-0.118	-0.118	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.033	-0.011	22.066	-0.024	-0.024	0.000	0.000	0.000	0.000
51	B	52	VAL	0	-0.019	-0.009	21.782	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	53	ASN	0	0.014	0.022	18.046	0.033	0.033	0.000	0.000	0.000	0.000
53	B	54	SER	0	0.038	0.006	21.025	0.004	0.004	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.880	0.933	17.452	0.062	0.062	0.000	0.000	0.000	0.000
55	B	56	ASN	0	0.006	0.001	23.070	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	57	GLN	0	-0.014	-0.001	18.320	0.012	0.012	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.048	0.010	20.733	0.002	0.002	0.000	0.000	0.000	0.000
58	B	59	VAL	0	-0.041	-0.026	16.175	-0.024	-0.024	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.837	-0.894	16.126	-0.505	-0.505	0.000	0.000	0.000	0.000
60	B	61	PRO	0	0.011	0.015	16.314	-0.038	-0.038	0.000	0.000	0.000	0.000
61	B	62	ASN	0	0.036	0.013	11.346	0.080	0.080	0.000	0.000	0.000	0.000
62	B	63	ARG	1	0.808	0.886	14.870	0.474	0.474	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.019	-0.002	12.540	-0.085	-0.085	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.852	0.920	10.211	0.669	0.669	0.000	0.000	0.000	0.000
65	B	66	LEU	0	0.007	0.007	12.037	-0.030	-0.030	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.080	-0.060	12.547	-0.029	-0.029	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.856	0.914	14.240	0.076	0.076	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.873	-0.930	16.089	0.013	0.013	0.000	0.000	0.000	0.000
69	B	70	VAL	0	-0.005	-0.003	18.022	0.004	0.004	0.000	0.000	0.000	0.000
70	B	71	PRO	0	0.020	0.015	21.804	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	72	PHE	0	0.058	0.013	21.974	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.014	-0.009	26.008	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	74	TYR	0	0.040	0.015	26.522	0.001	0.001	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.013	0.013	23.089	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	76	ILE	0	0.022	0.026	26.941	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.735	-0.862	30.164	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	78	GLU	-1	-0.848	-0.922	23.440	-0.040	-0.040	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.097	-0.069	25.517	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	80	MET	0	-0.028	-0.011	28.238	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	81	MET	0	-0.048	-0.013	31.891	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	ASP	-1	-0.765	-0.847	28.754	-0.068	-0.068	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.808	0.897	28.853	0.080	0.080	0.000	0.000	0.000	0.000
83	B	84	PRO	0	-0.011	-0.014	33.280	0.004	0.004	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.032	0.042	32.671	0.006	0.006	0.000	0.000	0.000	0.000
85	B	86	ASN	0	-0.028	-0.028	34.724	0.005	0.005	0.000	0.000	0.000	0.000
86	B	87	PHE	0	-0.047	-0.015	37.560	0.003	0.003	0.000	0.000	0.000	0.000
87	B	88	ARG	1	0.874	0.936	33.313	0.005	0.005	0.000	0.000	0.000	0.000
88	B	89	ILE	0	0.002	-0.008	34.201	0.003	0.003	0.000	0.000	0.000	0.000
89	B	90	LEU	0	-0.123	-0.069	31.043	0.007	0.007	0.000	0.000	0.000	0.000
90	B	159	GLU	-1	-0.916	-0.949	28.506	0.052	0.052	0.000	0.000	0.000	0.000
91	B	160	SER	0	-0.070	-0.036	23.955	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	161	CYS	0	-0.112	-0.041	20.965	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	162	SER	0	0.046	0.012	20.008	0.011	0.011	0.000	0.000	0.000	0.000
94	B	163	PRO	0	0.028	-0.001	16.086	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	164	TRP	0	-0.023	-0.015	14.932	-0.044	-0.044	0.000	0.000	0.000	0.000
96	B	165	SER	0	-0.041	-0.024	8.831	0.010	0.010	0.000	0.000	0.000	0.000
97	B	166	LEU	0	0.005	-0.006	10.491	-0.066	-0.066	0.000	0.000	0.000	0.000
98	B	167	GLN	0	0.003	-0.011	6.232	0.009	0.009	0.000	0.000	0.000	0.000
99	B	168	ILE	0	0.010	-0.001	7.485	0.217	0.217	0.000	0.000	0.000	0.000
100	B	169	SER	0	-0.014	0.010	6.819	-0.536	-0.536	0.000	0.000	0.000	0.000
101	B	170	ASP	-1	-0.869	-0.923	7.560	-1.547	-1.547	0.000	0.000	0.000	0.000
102	B	171	ILE	0	-0.042	-0.022	9.598	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	172	PRO	0	-0.030	-0.013	10.678	-0.096	-0.096	0.000	0.000	0.000	0.000
104	B	173	ALA	0	0.022	0.017	11.208	0.161	0.161	0.000	0.000	0.000	0.000
105	B	174	ALA	0	-0.030	-0.023	12.871	0.095	0.095	0.000	0.000	0.000	0.000
106	B	175	GLY	0	0.043	0.013	16.517	0.008	0.008	0.000	0.000	0.000	0.000
107	B	176	ASN	0	-0.055	-0.022	18.940	-0.024	-0.024	0.000	0.000	0.000	0.000
108	B	177	ASN	0	-0.024	-0.033	20.945	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	178	ARG	1	0.875	0.957	13.754	0.636	0.636	0.000	0.000	0.000	0.000
110	B	179	SER	0	-0.011	-0.038	15.636	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	180	VAL	0	0.034	0.008	11.421	0.025	0.025	0.000	0.000	0.000	0.000
112	B	181	SER	0	-0.017	-0.026	11.463	-0.045	-0.045	0.000	0.000	0.000	0.000
113	B	182	MET	0	0.029	0.040	7.408	-0.084	-0.084	0.000	0.000	0.000	0.000
114	B	183	GLN	0	-0.043	-0.032	6.946	0.233	0.233	0.000	0.000	0.000	0.000
115	B	184	THR	0	0.019	0.003	3.760	-0.440	-0.260	0.000	-0.058	-0.122	0.000
116	B	185	ILE	0	-0.024	-0.021	3.212	1.060	2.159	0.029	-0.316	-0.812	0.000
117	B	186	ALA	0	0.027	0.034	2.060	-8.031	-7.257	4.179	-2.497	-2.457	-0.032
118	B	187	GLU	-1	-0.819	-0.890	4.332	-0.301	-0.138	-0.001	-0.010	-0.151	0.000
119	B	188	THR	0	-0.043	-0.017	6.302	0.667	0.667	0.000	0.000	0.000	0.000
120	B	189	ILE	0	0.011	0.003	8.169	-0.162	-0.162	0.000	0.000	0.000	0.000
121	B	190	ILE	0	0.002	0.012	11.377	0.025	0.025	0.000	0.000	0.000	0.000
122	B	191	LEU	0	-0.002	-0.006	14.317	0.002	0.002	0.000	0.000	0.000	0.000
123	B	192	SER	0	0.019	0.009	17.191	-0.013	-0.013	0.000	0.000	0.000	0.000
124	B	193	SER	0	-0.019	-0.027	20.477	0.004	0.004	0.000	0.000	0.000	0.000
125	B	194	ALA	0	0.054	0.018	23.250	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	195	GLY	0	0.026	0.014	26.925	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	196	LYS	1	0.913	0.932	29.820	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	197	ASN	0	-0.004	-0.003	28.082	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	198	SER	0	0.029	0.030	25.906	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	199	SER	0	0.062	0.042	24.553	0.000	0.000	0.000	0.000	0.000	0.000
131	B	200	VAL	0	0.087	0.023	19.096	0.000	0.000	0.000	0.000	0.000	0.000
132	B	201	SER	0	0.024	0.017	21.537	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	202	SER	0	-0.046	-0.011	23.672	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	203	LEU	0	-0.015	0.000	20.488	0.002	0.002	0.000	0.000	0.000	0.000
135	B	204	MET	0	0.020	0.022	16.332	0.007	0.007	0.000	0.000	0.000	0.000
136	B	205	ASN	0	-0.043	-0.036	20.673	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	206	GLY	0	-0.024	-0.002	23.838	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.038	-0.022	16.489	0.008	0.008	0.000	0.000	0.000	0.000
139	B	208	GLY	0	0.000	0.015	20.324	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	209	TYR	0	-0.053	-0.041	16.186	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	210	VAL	0	-0.042	-0.022	21.363	0.028	0.028	0.000	0.000	0.000	0.000
142	B	211	PHE	0	0.023	0.018	21.722	-0.029	-0.029	0.000	0.000	0.000	0.000
143	B	212	GLU	-1	-0.832	-0.877	21.301	-0.284	-0.284	0.000	0.000	0.000	0.000
144	B	213	PHE	0	0.026	0.003	18.686	0.011	0.011	0.000	0.000	0.000	0.000
145	B	214	GLN	0	-0.011	-0.012	20.255	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	215	TYR	0	0.002	-0.006	14.438	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	216	LEU	0	0.019	0.021	19.703	0.000	0.000	0.000	0.000	0.000	0.000
148	B	217	THR	0	-0.027	-0.021	15.664	0.006	0.006	0.000	0.000	0.000	0.000
149	B	218	ILE	0	0.024	-0.006	19.162	0.023	0.023	0.000	0.000	0.000	0.000
150	B	219	GLY	0	0.029	0.016	19.715	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	220	VAL	0	-0.025	0.000	19.981	0.020	0.020	0.000	0.000	0.000	0.000
152	B	221	LYS	1	0.839	0.916	11.293	0.043	0.043	0.000	0.000	0.000	0.000
153	B	222	PHE	0	0.042	0.024	16.543	0.017	0.017	0.000	0.000	0.000	0.000
154	B	223	PHE	0	0.012	0.005	11.897	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	224	MET	0	0.013	0.003	14.791	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	225	LYS	1	0.974	0.976	15.141	-0.025	-0.025	0.000	0.000	0.000	0.000
157	B	226	HIS	0	0.020	0.003	13.613	0.001	0.001	0.000	0.000	0.000	0.000
158	B	227	GLY	0	0.033	0.033	10.382	0.034	0.034	0.000	0.000	0.000	0.000
159	B	228	LEU	0	-0.040	-0.010	10.147	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	229	ILE	0	-0.043	-0.014	8.775	0.039	0.039	0.000	0.000	0.000	0.000
161	B	230	LEU	0	0.013	-0.001	12.309	-0.063	-0.063	0.000	0.000	0.000	0.000
162	B	231	GLU	-1	-0.806	-0.866	12.018	-0.203	-0.203	0.000	0.000	0.000	0.000
163	B	232	LEU	0	0.014	0.013	16.032	-0.026	-0.026	0.000	0.000	0.000	0.000
164	B	233	GLN	0	-0.010	-0.004	14.522	0.007	0.007	0.000	0.000	0.000	0.000
165	B	234	LYS	1	0.774	0.870	19.932	0.112	0.112	0.000	0.000	0.000	0.000
166	B	235	ILE	0	0.014	-0.007	17.668	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	236	TRP	0	-0.033	-0.022	21.813	0.007	0.007	0.000	0.000	0.000	0.000
168	B	237	GLN	0	-0.026	-0.015	23.182	-0.029	-0.029	0.000	0.000	0.000	0.000
169	B	238	ILE	0	-0.054	-0.023	23.983	0.016	0.016	0.000	0.000	0.000	0.000
170	B	239	GLU	-1	-0.860	-0.924	26.219	-0.150	-0.150	0.000	0.000	0.000	0.000
171	B	240	GLU	-1	-0.864	-0.947	29.181	-0.063	-0.063	0.000	0.000	0.000	0.000
172	B	241	ALA	0	-0.056	-0.018	32.508	0.005	0.005	0.000	0.000	0.000	0.000
173	B	242	GLY	0	0.000	0.003	32.189	0.003	0.003	0.000	0.000	0.000	0.000
174	B	243	ASN	0	-0.013	-0.014	28.113	-0.012	-0.012	0.000	0.000	0.000	0.000
175	B	244	SER	0	0.043	0.024	28.244	0.000	0.000	0.000	0.000	0.000	0.000
176	B	245	GLN	0	0.014	-0.001	26.102	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	246	ILE	0	0.029	0.008	22.006	0.003	0.003	0.000	0.000	0.000	0.000
178	B	247	THR	0	-0.014	0.005	21.680	-0.009	-0.009	0.000	0.000	0.000	0.000
179	B	248	SER	0	-0.035	-0.014	24.781	0.014	0.014	0.000	0.000	0.000	0.000
180	B	249	GLY	0	0.028	0.021	28.624	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	250	GLY	0	0.023	0.005	26.822	0.006	0.006	0.000	0.000	0.000	0.000
182	B	251	PHE	0	-0.017	0.013	22.496	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	252	LEU	0	0.004	0.003	16.667	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	253	LEU	0	-0.015	-0.005	18.480	0.013	0.013	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.858	0.936	8.570	0.585	0.585	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.041	0.026	13.646	0.048	0.048	0.000	0.000	0.000	0.000
187	B	256	TYR	0	-0.054	-0.084	6.990	-0.095	-0.095	0.000	0.000	0.000	0.000
188	B	257	ILE	0	0.063	0.045	6.854	0.111	0.111	0.000	0.000	0.000	0.000
189	B	258	ASN	0	0.004	0.011	2.735	-1.738	-0.817	0.312	-0.384	-0.850	0.001
190	B	259	VAL	0	0.001	-0.009	2.887	-0.487	0.244	0.122	-0.236	-0.616	-0.001
191	B	260	SER	0	0.003	-0.004	2.501	-2.807	-0.640	0.990	-1.411	-1.746	-0.008
192	B	261	ARG	0	-0.042	-0.036	3.450	-0.312	-0.289	0.013	0.256	-0.293	0.000
193	B	262	GLY	0	0.004	0.013	6.595	0.542	0.542	0.000	0.000	0.000	0.000
194	B	263	THR	0	-0.047	-0.072	8.972	-0.058	-0.058	0.000	0.000	0.000	0.000
195	B	264	ASP	-1	-0.882	-0.893	9.880	0.002	0.002	0.000	0.000	0.000	0.000
196	B	265	ILE	0	0.032	0.004	10.724	-0.046	-0.046	0.000	0.000	0.000	0.000
197	B	266	ASP	-1	-0.857	-0.920	13.074	0.000	0.000	0.000	0.000	0.000	0.000
198	B	267	ARG	0	0.047	0.034	8.084	0.174	0.174	0.000	0.000	0.000	0.000
199	B	268	ILE	0	0.021	0.027	7.160	-0.044	-0.044	0.000	0.000	0.000	0.000
200	B	269	ASN	0	0.054	0.022	10.652	-0.075	-0.075	0.000	0.000	0.000	0.000
201	B	270	TYR	0	-0.046	-0.017	12.911	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	271	THR	0	-0.002	-0.025	8.273	0.023	0.023	0.000	0.000	0.000	0.000
203	B	272	GLU	-1	-0.864	-0.908	11.481	-0.418	-0.418	0.000	0.000	0.000	0.000
204	B	273	THR	0	-0.047	-0.027	13.745	0.013	0.013	0.000	0.000	0.000	0.000
205	B	274	VAL	0	-0.012	-0.005	13.520	0.011	0.011	0.000	0.000	0.000	0.000
206	B	275	LEU	0	-0.009	-0.002	10.885	0.009	0.009	0.000	0.000	0.000	0.000
207	B	276	MET	0	0.004	-0.004	14.985	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	ASN	0	-0.089	-0.043	18.293	0.028	0.028	0.000	0.000	0.000	0.000
209	B	278	LEU	0	0.061	0.037	16.402	0.004	0.004	0.000	0.000	0.000	0.000
210	B	279	LYS	1	0.798	0.882	18.855	0.220	0.220	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.796	0.882	20.469	0.102	0.102	0.000	0.000	0.000	0.000
212	B	281	GLU	-1	-0.922	-0.960	22.184	-0.041	-0.041	0.000	0.000	0.000	0.000
213	B	282	LEU	0	0.030	0.018	20.551	0.006	0.006	0.000	0.000	0.000	0.000
214	B	283	GLN	0	0.001	0.006	24.293	0.005	0.005	0.000	0.000	0.000	0.000
215	B	284	GLY	0	-0.029	-0.016	25.982	0.010	0.010	0.000	0.000	0.000	0.000
216	B	285	TYR	0	-0.056	-0.024	26.687	0.004	0.004	0.000	0.000	0.000	0.000
217	B	286	ILE	0	-0.013	-0.015	22.722	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	287	GLU	-1	-0.767	-0.852	22.492	-0.208	-0.208	0.000	0.000	0.000	0.000
219	B	288	LEU	0	0.001	-0.003	17.463	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	289	SER	0	-0.014	-0.018	19.205	0.001	0.001	0.000	0.000	0.000	0.000
221	B	290	VAL	0	-0.031	-0.006	15.009	-0.031	-0.031	0.000	0.000	0.000	0.000
222	B	291	PRO	0	0.001	0.015	14.439	0.030	0.030	0.000	0.000	0.000	0.000
223	B	292	ASP	-1	-0.743	-0.867	16.663	-0.482	-0.482	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.869	0.931	15.177	0.625	0.625	0.000	0.000	0.000	0.000
225	B	294	GLN	0	0.019	-0.005	15.846	-0.073	-0.073	0.000	0.000	0.000	0.000
226	B	295	SER	0	-0.040	-0.042	18.057	0.009	0.009	0.000	0.000	0.000	0.000
227	B	296	MET	0	-0.079	-0.017	10.626	0.020	0.020	0.000	0.000	0.000	0.000
228	B	297	ASP	-1	-0.780	-0.862	13.299	-0.787	-0.787	0.000	0.000	0.000	0.000
229	B	298	SER	0	-0.003	-0.009	12.770	0.033	0.033	0.000	0.000	0.000	0.000
230	B	299	ARG	1	0.764	0.841	14.813	0.644	0.644	0.000	0.000	0.000	0.000
231	B	300	VAL	0	-0.031	-0.013	16.761	0.045	0.045	0.000	0.000	0.000	0.000
232	B	301	ALA	0	0.005	-0.006	20.113	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	302	HIS	0	-0.015	-0.014	23.080	0.020	0.020	0.000	0.000	0.000	0.000
234	B	303	GLY	0	0.028	0.021	26.480	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	304	ASN	0	-0.035	-0.022	27.742	0.008	0.008	0.000	0.000	0.000	0.000
236	B	305	ILE	0	0.017	0.011	29.621	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	306	LEU	0	0.031	0.025	26.604	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	307	ILE	0	-0.044	-0.016	30.365	0.021	0.021	0.000	0.000	0.000	0.000

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