FMO DATABASE

FMODB ID: N93LQ

Calculation Name: 5X5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5V

Chain ID: A

ChEMBL ID:

UniProt ID: G3G933

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3137468.985087
FMO2-HF: Nuclear repulsion	3041305.050508
FMO2-HF: Total energy	-96163.934579
FMO2-MP2: Total energy	-96442.486256

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-1.664	0.314	-0.007	-1.018	-0.953	0.001

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.020

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	28	PHE	0	-0.010	0.003	3.757	-0.554	1.424	-0.007	-1.018	-0.953	0.001
4	A	29	PRO	0	0.032	0.008	6.136	0.077	0.077	0.000	0.000	0.000	0.000
5	A	30	PRO	0	0.034	0.032	8.838	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	31	PRO	0	-0.008	-0.002	11.813	0.055	0.055	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.036	0.008	15.035	0.052	0.052	0.000	0.000	0.000	0.000
8	A	33	TYR	0	-0.027	-0.019	17.359	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	34	PRO	0	-0.007	0.009	21.002	0.011	0.011	0.000	0.000	0.000	0.000
10	A	35	TYR	0	-0.075	-0.063	21.328	0.001	0.001	0.000	0.000	0.000	0.000
11	A	36	THR	0	-0.047	-0.020	25.917	0.000	0.000	0.000	0.000	0.000	0.000
12	A	37	GLU	-1	-0.783	-0.869	24.601	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	38	SER	0	-0.039	-0.036	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	39	TRP	0	0.042	0.008	30.433	0.004	0.004	0.000	0.000	0.000	0.000
15	A	40	GLN	0	0.023	-0.001	32.541	0.009	0.009	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.052	-0.001	29.872	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.120	-0.092	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.020	0.005	33.503	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	THR	0	0.027	0.004	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	45	THR	0	-0.067	-0.022	37.988	0.002	0.002	0.000	0.000	0.000	0.000
21	A	46	VAL	0	0.009	0.005	33.591	0.000	0.000	0.000	0.000	0.000	0.000
22	A	47	PRO	0	0.032	0.018	33.333	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	48	SER	0	0.016	-0.009	36.012	0.006	0.006	0.000	0.000	0.000	0.000
24	A	49	PRO	0	-0.006	0.014	34.115	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	PHE	0	-0.018	-0.023	35.423	0.005	0.005	0.000	0.000	0.000	0.000
26	A	51	VAL	0	-0.032	-0.002	35.819	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	52	GLY	0	0.028	0.012	37.311	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	53	PRO	0	-0.019	-0.007	36.689	0.003	0.003	0.000	0.000	0.000	0.000
29	A	54	ALA	0	0.004	-0.010	31.667	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.836	-0.889	29.445	0.121	0.121	0.000	0.000	0.000	0.000
31	A	56	VAL	0	-0.025	-0.020	30.323	0.003	0.003	0.000	0.000	0.000	0.000
32	A	57	TYR	0	-0.063	-0.047	25.383	0.011	0.011	0.000	0.000	0.000	0.000
33	A	58	HIS	0	-0.009	-0.003	26.721	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	59	THR	0	-0.023	-0.020	23.148	0.017	0.017	0.000	0.000	0.000	0.000
35	A	60	ARG	1	0.849	0.919	19.483	-0.391	-0.391	0.000	0.000	0.000	0.000
36	A	61	PRO	0	0.033	0.019	23.129	0.005	0.005	0.000	0.000	0.000	0.000
37	A	62	LEU	0	-0.060	-0.016	20.939	0.032	0.032	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.946	-0.970	17.913	0.485	0.485	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.775	-0.869	21.402	0.287	0.287	0.000	0.000	0.000	0.000
40	A	65	PRO	0	0.038	0.010	23.424	0.014	0.014	0.000	0.000	0.000	0.000
41	A	66	CYS	0	-0.111	-0.010	22.386	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	67	GLY	0	0.080	0.057	19.348	0.024	0.024	0.000	0.000	0.000	0.000
43	A	68	VAL	0	-0.051	-0.043	16.167	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	69	VAL	0	0.046	0.033	18.648	0.033	0.033	0.000	0.000	0.000	0.000
45	A	70	ALA	0	0.012	-0.011	17.462	0.005	0.005	0.000	0.000	0.000	0.000
46	A	71	LEU	0	-0.027	0.001	19.255	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	72	ILE	0	0.029	0.007	15.385	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	73	SER	0	0.033	0.008	19.582	0.017	0.017	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.808	-0.897	20.088	0.149	0.149	0.000	0.000	0.000	0.000
50	A	75	PRO	0	-0.048	-0.014	21.218	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	76	GLN	0	0.044	0.019	23.046	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	77	VAL	0	0.027	0.005	22.066	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.848	-0.934	21.853	0.054	0.054	0.000	0.000	0.000	0.000
54	A	79	ARG	1	0.918	0.974	23.857	-0.086	-0.086	0.000	0.000	0.000	0.000
55	A	80	LEU	0	0.051	0.029	27.429	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.032	0.002	22.825	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.019	-0.032	24.762	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.934	-0.966	28.257	0.022	0.022	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.026	-0.016	29.489	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	85	VAL	0	-0.025	-0.012	27.372	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	86	ALA	0	-0.024	-0.012	30.690	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	HIS	0	-0.060	-0.035	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.885	0.947	33.881	0.031	0.031	0.000	0.000	0.000	0.000
64	A	89	ARG	1	0.918	0.968	32.510	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	PRO	0	-0.013	-0.002	31.941	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.028	-0.028	29.200	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	92	TYR	0	0.043	0.024	23.383	0.009	0.009	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.841	0.934	29.597	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	94	ALA	0	0.024	-0.005	26.903	0.004	0.004	0.000	0.000	0.000	0.000
70	A	95	HIS	0	0.007	0.007	27.975	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	96	VAL	0	0.009	0.013	23.457	0.004	0.004	0.000	0.000	0.000	0.000
72	A	97	ALA	0	-0.019	-0.011	26.674	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	98	TRP	0	0.009	0.001	22.505	0.011	0.011	0.000	0.000	0.000	0.000
74	A	99	TYR	0	-0.026	-0.037	28.571	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.835	0.923	28.656	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	101	ILE	0	-0.031	-0.020	32.756	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	102	ALA	0	0.009	-0.004	35.544	0.005	0.005	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.895	-0.953	38.758	0.065	0.065	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.017	0.016	42.243	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	CYS	0	-0.111	-0.052	38.540	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	ALA	0	0.038	0.013	35.703	0.005	0.005	0.000	0.000	0.000	0.000
82	A	107	HIS	0	-0.031	0.001	34.831	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.011	-0.008	33.475	0.004	0.004	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.037	-0.018	26.748	0.004	0.004	0.000	0.000	0.000	0.000
85	A	110	TYR	0	0.021	0.000	22.914	0.003	0.003	0.000	0.000	0.000	0.000
86	A	111	PHE	0	0.034	0.013	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	ILE	0	-0.015	0.013	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	GLU	-1	-0.723	-0.836	27.482	0.014	0.014	0.000	0.000	0.000	0.000
89	A	114	TYR	0	-0.022	-0.057	22.038	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.004	-0.007	27.815	0.004	0.004	0.000	0.000	0.000	0.000
91	A	116	ASP	-1	-0.821	-0.883	28.567	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	117	CYS	0	-0.051	0.003	21.032	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.737	-0.879	24.012	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	119	PRO	0	-0.050	-0.022	24.055	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	ARG	1	0.809	0.906	24.041	0.071	0.071	0.000	0.000	0.000	0.000
96	A	121	GLN	0	-0.069	-0.030	20.022	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	122	VAL	0	0.037	0.018	15.113	0.018	0.018	0.000	0.000	0.000	0.000
98	A	123	PHE	0	0.059	0.015	18.568	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	124	GLY	0	0.065	0.040	19.165	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	125	ARG	1	0.840	0.941	17.725	0.195	0.195	0.000	0.000	0.000	0.000
101	A	127	ARG	1	0.927	0.944	24.667	0.061	0.061	0.000	0.000	0.000	0.000
102	A	128	ARG	1	0.829	0.890	27.033	0.029	0.029	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.823	0.884	20.181	0.011	0.011	0.000	0.000	0.000	0.000
104	A	130	THR	0	0.004	0.014	27.124	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	131	THR	0	0.063	0.024	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	132	PRO	0	-0.042	-0.011	22.905	0.002	0.002	0.000	0.000	0.000	0.000
107	A	133	MET	0	-0.039	0.005	25.999	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	134	TRP	0	0.066	0.014	22.345	0.008	0.008	0.000	0.000	0.000	0.000
109	A	135	TRP	0	-0.011	0.002	28.668	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	136	THR	0	0.029	0.002	29.254	0.010	0.010	0.000	0.000	0.000	0.000
111	A	137	PRO	0	-0.012	-0.010	28.884	0.007	0.007	0.000	0.000	0.000	0.000
112	A	138	SER	0	0.029	0.002	27.224	0.005	0.005	0.000	0.000	0.000	0.000
113	A	139	ALA	0	0.021	0.027	24.805	0.014	0.014	0.000	0.000	0.000	0.000
114	A	140	ASP	-1	-0.847	-0.908	23.792	0.103	0.103	0.000	0.000	0.000	0.000
115	A	141	TYR	0	-0.097	-0.065	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	MET	0	-0.035	0.001	21.579	0.022	0.022	0.000	0.000	0.000	0.000
117	A	143	PHE	0	0.014	0.008	14.619	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	144	PRO	0	0.035	0.015	18.436	0.027	0.027	0.000	0.000	0.000	0.000
119	A	145	THR	0	-0.034	-0.045	14.641	0.017	0.017	0.000	0.000	0.000	0.000
120	A	146	GLU	-1	-0.962	-0.988	9.314	0.168	0.168	0.000	0.000	0.000	0.000
121	A	147	ASP	-1	-0.836	-0.895	13.368	0.189	0.189	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.809	-0.873	15.548	0.000	0.000	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.012	0.011	18.474	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	150	GLY	0	0.031	0.020	18.733	0.001	0.001	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.046	-0.010	19.445	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.012	0.002	13.980	0.035	0.035	0.000	0.000	0.000	0.000
127	A	153	MET	0	-0.015	-0.009	18.694	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	154	VAL	0	-0.021	-0.007	17.735	0.023	0.023	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.005	0.003	20.493	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.000	0.006	22.981	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	157	GLY	0	0.046	0.015	26.006	0.000	0.000	0.000	0.000	0.000	0.000
132	A	158	ARG	1	0.828	0.873	29.662	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	159	PHE	0	-0.055	-0.022	29.857	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	160	ASN	0	-0.009	0.017	28.051	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	161	GLU	-1	-0.757	-0.846	29.610	0.150	0.150	0.000	0.000	0.000	0.000
136	A	162	GLY	0	0.003	0.002	31.531	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	163	GLN	0	-0.037	-0.019	31.152	0.009	0.009	0.000	0.000	0.000	0.000
138	A	164	TYR	0	-0.043	-0.047	27.435	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.800	0.875	28.427	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	166	ARG	1	0.820	0.893	21.937	-0.169	-0.169	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.039	-0.025	27.723	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.015	0.009	24.718	0.002	0.002	0.000	0.000	0.000	0.000
143	A	169	SER	0	-0.013	-0.014	27.566	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.040	0.014	26.660	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	171	ASP	-1	-0.805	-0.922	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	GLY	0	-0.029	-0.012	33.060	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	173	VAL	0	-0.002	0.017	32.409	0.003	0.003	0.000	0.000	0.000	0.000
148	A	174	ASN	0	0.013	0.007	31.728	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	ILE	0	0.008	0.009	27.471	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	LEU	0	0.010	0.012	29.604	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.063	-0.032	25.790	0.007	0.007	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.732	-0.811	28.444	0.109	0.109	0.000	0.000	0.000	0.000
153	A	179	PHE	0	-0.002	-0.015	22.891	0.011	0.011	0.000	0.000	0.000	0.000
154	A	180	MET	0	0.006	0.004	27.359	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	181	VAL	0	-0.017	-0.002	25.934	0.018	0.018	0.000	0.000	0.000	0.000
156	A	182	ALA	0	0.019	0.004	28.059	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.008	-0.012	26.212	0.018	0.018	0.000	0.000	0.000	0.000
158	A	184	PRO	0	0.068	0.032	29.216	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.825	-0.901	32.237	0.110	0.110	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.024	-0.012	35.052	0.002	0.002	0.000	0.000	0.000	0.000
161	A	187	GLN	0	-0.045	-0.011	29.525	0.009	0.009	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.846	-0.926	29.546	0.134	0.134	0.000	0.000	0.000	0.000
163	A	190	PRO	0	0.003	-0.018	27.310	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	191	PHE	0	0.017	0.003	21.590	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.040	0.025	26.689	0.001	0.001	0.000	0.000	0.000	0.000
166	A	193	ARG	1	0.745	0.849	25.974	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	194	VAL	0	0.011	-0.013	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.840	-0.880	30.904	0.091	0.091	0.000	0.000	0.000	0.000
169	A	196	GLN	0	0.037	0.001	30.971	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	197	HIS	0	0.071	0.053	32.675	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	198	ARG	1	0.932	0.957	34.476	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	199	THR	0	-0.010	0.004	37.088	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	200	TYR	0	0.011	0.002	35.152	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	201	LYS	1	0.810	0.908	36.426	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	202	PHE	0	0.027	0.000	31.871	0.003	0.003	0.000	0.000	0.000	0.000
176	A	203	GLY	0	0.049	0.038	35.343	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	204	ALA	0	-0.028	-0.016	38.102	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	TRP	0	0.011	-0.001	38.396	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	207	SER	0	0.100	0.044	40.635	0.003	0.003	0.000	0.000	0.000	0.000
180	A	208	ASP	-1	-0.763	-0.871	41.522	0.046	0.046	0.000	0.000	0.000	0.000
181	A	209	ASP	-1	-0.826	-0.907	42.546	0.038	0.038	0.000	0.000	0.000	0.000
182	A	210	SER	0	-0.025	-0.017	43.246	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	211	PHE	0	0.001	-0.004	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	212	LYS	1	0.773	0.887	41.512	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	213	ARG	1	0.829	0.929	44.087	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	214	GLY	0	0.024	0.024	42.061	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	215	VAL	0	-0.023	-0.018	38.472	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	ASP	-1	-0.818	-0.903	38.600	0.027	0.027	0.000	0.000	0.000	0.000
189	A	217	VAL	0	0.030	0.011	33.018	0.002	0.002	0.000	0.000	0.000	0.000
190	A	218	MET	0	-0.011	-0.015	34.805	0.002	0.002	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.795	0.907	36.794	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	220	PHE	0	-0.038	-0.032	37.299	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	LEU	0	-0.020	0.001	31.069	0.006	0.006	0.000	0.000	0.000	0.000
194	A	222	THR	0	-0.007	-0.004	31.116	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	223	PRO	0	0.013	-0.006	29.845	0.006	0.006	0.000	0.000	0.000	0.000
196	A	224	PHE	0	-0.019	-0.014	23.801	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	TYR	0	-0.007	0.001	21.506	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	226	GLN	0	0.036	0.000	20.125	0.020	0.020	0.000	0.000	0.000	0.000
199	A	227	GLN	0	0.001	-0.003	13.546	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	228	PRO	0	0.038	0.024	13.740	0.024	0.024	0.000	0.000	0.000	0.000
201	A	229	PRO	0	-0.002	-0.011	15.411	0.024	0.024	0.000	0.000	0.000	0.000
202	A	230	HIS	0	-0.024	-0.015	17.813	0.011	0.011	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.887	0.927	9.939	-0.341	-0.341	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.783	-0.877	11.640	0.248	0.248	0.000	0.000	0.000	0.000
205	A	233	VAL	0	-0.032	-0.001	15.761	0.002	0.002	0.000	0.000	0.000	0.000
206	A	234	VAL	0	0.010	0.010	18.264	0.003	0.003	0.000	0.000	0.000	0.000
207	A	235	ASN	0	-0.034	-0.038	12.154	0.053	0.053	0.000	0.000	0.000	0.000
208	A	236	TYR	0	0.000	0.008	16.196	0.003	0.003	0.000	0.000	0.000	0.000
209	A	237	TRP	0	-0.029	-0.010	18.538	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	238	TYR	0	-0.012	-0.031	15.635	0.012	0.012	0.000	0.000	0.000	0.000
211	A	239	ARG	1	0.902	0.945	12.932	-0.306	-0.306	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.874	0.942	17.657	-0.105	-0.105	0.000	0.000	0.000	0.000
213	A	241	ASN	0	-0.062	-0.029	20.997	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.009	0.013	19.692	0.008	0.008	0.000	0.000	0.000	0.000
215	A	243	ARG	1	0.808	0.891	17.212	-0.329	-0.329	0.000	0.000	0.000	0.000
216	A	244	THR	0	-0.010	-0.028	10.708	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	245	LEU	0	0.014	0.020	11.459	0.022	0.022	0.000	0.000	0.000	0.000
218	A	246	PRO	0	0.032	0.022	10.668	0.140	0.140	0.000	0.000	0.000	0.000
219	A	247	ARG	1	0.957	0.974	5.482	-1.923	-1.923	0.000	0.000	0.000	0.000
220	A	248	ALA	0	0.007	0.016	7.383	0.319	0.319	0.000	0.000	0.000	0.000
221	A	249	TYR	0	0.020	-0.015	10.052	-0.182	-0.182	0.000	0.000	0.000	0.000
222	A	250	ALA	0	-0.007	0.005	13.726	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	251	ALA	0	0.023	0.012	16.263	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	252	ALA	0	0.034	0.023	18.620	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	THR	0	-0.041	-0.019	22.263	0.005	0.005	0.000	0.000	0.000	0.000
226	A	254	PRO	0	0.038	0.024	25.005	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	255	TYR	0	-0.010	0.001	25.300	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	256	ALA	0	0.024	0.014	28.077	0.015	0.015	0.000	0.000	0.000	0.000
229	A	257	ILE	0	-0.037	-0.032	24.160	0.002	0.002	0.000	0.000	0.000	0.000
230	A	258	ASP	-1	-0.893	-0.946	27.709	0.229	0.229	0.000	0.000	0.000	0.000
231	A	259	PRO	0	-0.024	0.004	30.348	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.038	0.014	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.826	0.898	35.797	-0.110	-0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)