FMO DATABASE

FMODB ID: G6QV1

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	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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3132253.188574
FMO2-HF: Nuclear repulsion	3036089.942107
FMO2-HF: Total energy	-96163.246467
FMO2-MP2: Total energy	-96441.689009

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.
-1.097	0.689	-0.018	-0.863	-0.904	0

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 : -0.022 / q_NPA : -0.036

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].
3	A	28	PHE	0	-0.019	-0.005	3.803	-0.436	1.350	-0.018	-0.863	-0.904
4	A	29	PRO	0	0.015	-0.004	6.085	0.180	0.180	0.000	0.000	0.000
5	A	30	PRO	0	0.030	0.029	8.942	-0.045	-0.045	0.000	0.000	0.000
6	A	31	PRO	0	-0.010	-0.006	11.870	0.037	0.037	0.000	0.000	0.000
7	A	32	ALA	0	0.017	0.009	15.131	0.041	0.041	0.000	0.000	0.000
8	A	33	TYR	0	-0.039	-0.030	17.608	0.001	0.001	0.000	0.000	0.000
9	A	34	PRO	0	-0.003	0.005	21.075	0.007	0.007	0.000	0.000	0.000
10	A	35	TYR	0	-0.001	-0.010	21.093	0.012	0.012	0.000	0.000	0.000
11	A	36	THR	0	-0.040	-0.020	25.829	-0.001	-0.001	0.000	0.000	0.000
12	A	37	GLU	-1	-0.846	-0.914	25.431	-0.043	-0.043	0.000	0.000	0.000
13	A	38	SER	0	-0.042	-0.028	28.209	-0.001	-0.001	0.000	0.000	0.000
14	A	39	TRP	0	0.045	0.012	30.265	0.003	0.003	0.000	0.000	0.000
15	A	40	GLN	0	0.033	-0.009	32.353	0.008	0.008	0.000	0.000	0.000
16	A	41	LEU	0	-0.034	-0.009	30.271	-0.006	-0.006	0.000	0.000	0.000
17	A	42	THR	0	-0.117	-0.076	34.436	0.001	0.001	0.000	0.000	0.000
18	A	43	LEU	0	-0.051	-0.015	33.713	0.002	0.002	0.000	0.000	0.000
19	A	44	THR	0	0.027	0.017	36.076	-0.001	-0.001	0.000	0.000	0.000
20	A	45	THR	0	-0.050	-0.021	38.429	0.002	0.002	0.000	0.000	0.000
21	A	46	VAL	0	-0.009	-0.011	34.032	0.000	0.000	0.000	0.000	0.000
22	A	47	PRO	0	0.021	0.018	33.414	0.000	0.000	0.000	0.000	0.000
23	A	48	SER	0	0.028	0.012	35.772	0.004	0.004	0.000	0.000	0.000
24	A	49	PRO	0	-0.008	0.015	34.183	0.001	0.001	0.000	0.000	0.000
25	A	50	PHE	0	-0.051	-0.030	35.490	0.005	0.005	0.000	0.000	0.000
26	A	51	VAL	0	0.008	0.013	35.929	-0.002	-0.002	0.000	0.000	0.000
27	A	52	GLY	0	0.000	-0.009	37.380	-0.002	-0.002	0.000	0.000	0.000
28	A	53	PRO	0	-0.029	-0.005	36.429	0.001	0.001	0.000	0.000	0.000
29	A	54	ALA	0	0.006	-0.006	31.989	0.000	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.892	-0.923	29.857	0.100	0.100	0.000	0.000	0.000
31	A	56	VAL	0	-0.020	-0.018	30.270	0.003	0.003	0.000	0.000	0.000
32	A	57	TYR	0	-0.037	-0.022	25.283	0.012	0.012	0.000	0.000	0.000
33	A	58	HIS	0	0.009	0.002	26.676	-0.008	-0.008	0.000	0.000	0.000
34	A	59	THR	0	0.006	0.002	23.108	0.013	0.013	0.000	0.000	0.000
35	A	60	ARG	1	0.892	0.946	19.546	-0.317	-0.317	0.000	0.000	0.000
36	A	61	PRO	0	0.039	0.023	22.929	0.002	0.002	0.000	0.000	0.000
37	A	62	LEU	0	-0.055	-0.020	21.243	0.021	0.021	0.000	0.000	0.000
38	A	63	GLU	-1	-0.939	-0.962	18.307	0.329	0.329	0.000	0.000	0.000
39	A	64	ASP	-1	-0.788	-0.880	20.806	0.210	0.210	0.000	0.000	0.000
40	A	65	PRO	0	0.041	0.017	22.938	0.009	0.009	0.000	0.000	0.000
41	A	66	CYS	0	-0.125	-0.014	22.037	-0.012	-0.012	0.000	0.000	0.000
42	A	67	GLY	0	0.074	0.064	19.095	0.010	0.010	0.000	0.000	0.000
43	A	68	VAL	0	-0.032	-0.030	16.106	-0.021	-0.021	0.000	0.000	0.000
44	A	69	VAL	0	0.042	0.024	18.892	0.025	0.025	0.000	0.000	0.000
45	A	70	ALA	0	0.006	-0.009	17.258	-0.005	-0.005	0.000	0.000	0.000
46	A	71	LEU	0	-0.025	-0.001	19.120	-0.002	-0.002	0.000	0.000	0.000
47	A	72	ILE	0	0.038	0.011	15.267	-0.012	-0.012	0.000	0.000	0.000
48	A	73	SER	0	0.028	0.001	19.521	0.010	0.010	0.000	0.000	0.000
49	A	74	ASP	-1	-0.814	-0.891	19.659	0.148	0.148	0.000	0.000	0.000
50	A	75	PRO	0	-0.036	-0.013	20.930	-0.008	-0.008	0.000	0.000	0.000
51	A	76	GLN	0	0.016	0.000	22.804	-0.023	-0.023	0.000	0.000	0.000
52	A	77	VAL	0	0.021	0.008	22.214	-0.013	-0.013	0.000	0.000	0.000
53	A	78	ASP	-1	-0.827	-0.918	21.835	0.083	0.083	0.000	0.000	0.000
54	A	79	ARG	1	0.921	0.951	23.840	-0.083	-0.083	0.000	0.000	0.000
55	A	80	LEU	0	0.034	0.017	27.267	-0.007	-0.007	0.000	0.000	0.000
56	A	81	LEU	0	-0.015	0.004	22.863	-0.008	-0.008	0.000	0.000	0.000
57	A	82	ASN	0	0.007	-0.009	24.935	-0.018	-0.018	0.000	0.000	0.000
58	A	83	GLU	-1	-0.948	-0.961	28.096	0.024	0.024	0.000	0.000	0.000
59	A	84	ALA	0	-0.007	-0.001	29.569	-0.005	-0.005	0.000	0.000	0.000
60	A	85	VAL	0	-0.026	-0.010	27.292	-0.007	-0.007	0.000	0.000	0.000
61	A	86	ALA	0	-0.034	-0.013	30.624	-0.004	-0.004	0.000	0.000	0.000
62	A	87	HIS	0	-0.053	-0.025	33.310	-0.004	-0.004	0.000	0.000	0.000
63	A	88	ARG	1	0.867	0.935	33.810	0.012	0.012	0.000	0.000	0.000
64	A	89	ARG	1	0.960	0.985	33.241	-0.007	-0.007	0.000	0.000	0.000
65	A	90	PRO	0	-0.033	-0.018	31.746	-0.001	-0.001	0.000	0.000	0.000
66	A	91	THR	0	-0.070	-0.039	29.701	-0.005	-0.005	0.000	0.000	0.000
67	A	92	TYR	0	0.050	0.036	23.373	0.007	0.007	0.000	0.000	0.000
68	A	93	ARG	1	0.924	0.967	29.562	-0.011	-0.011	0.000	0.000	0.000
69	A	94	ALA	0	0.025	-0.007	26.918	0.005	0.005	0.000	0.000	0.000
70	A	95	HIS	0	-0.005	0.006	28.136	-0.003	-0.003	0.000	0.000	0.000
71	A	96	VAL	0	0.024	0.025	23.798	0.006	0.006	0.000	0.000	0.000
72	A	97	ALA	0	-0.006	-0.002	27.045	-0.006	-0.006	0.000	0.000	0.000
73	A	98	TRP	0	0.005	0.008	22.477	0.010	0.010	0.000	0.000	0.000
74	A	99	TYR	0	-0.037	-0.045	28.595	-0.007	-0.007	0.000	0.000	0.000
75	A	100	ARG	1	0.861	0.942	28.698	-0.073	-0.073	0.000	0.000	0.000
76	A	101	ILE	0	-0.029	-0.020	32.903	-0.007	-0.007	0.000	0.000	0.000
77	A	102	ALA	0	0.017	0.003	35.512	0.003	0.003	0.000	0.000	0.000
78	A	103	ASP	-1	-0.927	-0.970	38.733	0.051	0.051	0.000	0.000	0.000
79	A	104	GLY	0	0.034	0.022	42.051	-0.003	-0.003	0.000	0.000	0.000
80	A	105	CYS	0	-0.114	-0.058	38.760	0.000	0.000	0.000	0.000	0.000
81	A	106	ALA	0	0.029	0.015	35.746	0.004	0.004	0.000	0.000	0.000
82	A	107	HIS	0	-0.026	-0.004	34.616	-0.002	-0.002	0.000	0.000	0.000
83	A	108	LEU	0	-0.003	-0.007	33.668	0.004	0.004	0.000	0.000	0.000
84	A	109	LEU	0	-0.031	-0.012	26.886	0.002	0.002	0.000	0.000	0.000
85	A	110	TYR	0	0.029	-0.007	23.106	-0.002	-0.002	0.000	0.000	0.000
86	A	111	PHE	0	0.035	0.017	28.276	0.002	0.002	0.000	0.000	0.000
87	A	112	ILE	0	-0.012	0.018	23.861	-0.004	-0.004	0.000	0.000	0.000
88	A	113	GLU	-1	-0.738	-0.852	27.698	0.004	0.004	0.000	0.000	0.000
89	A	114	TYR	0	-0.036	-0.061	22.013	-0.005	-0.005	0.000	0.000	0.000
90	A	115	ALA	0	0.011	-0.014	27.932	0.005	0.005	0.000	0.000	0.000
91	A	116	ASP	-1	-0.874	-0.941	28.703	-0.044	-0.044	0.000	0.000	0.000
92	A	117	CYS	0	-0.091	-0.017	21.402	-0.004	-0.004	0.000	0.000	0.000
93	A	118	ASP	-1	-0.815	-0.926	23.787	-0.068	-0.068	0.000	0.000	0.000
94	A	119	PRO	0	-0.020	-0.007	24.023	0.001	0.001	0.000	0.000	0.000
95	A	120	ARG	1	0.919	0.959	23.914	0.049	0.049	0.000	0.000	0.000
96	A	121	GLN	0	-0.061	-0.018	19.557	-0.030	-0.030	0.000	0.000	0.000
97	A	122	VAL	0	0.033	0.018	15.169	0.016	0.016	0.000	0.000	0.000
98	A	123	PHE	0	0.033	0.000	18.591	-0.013	-0.013	0.000	0.000	0.000
99	A	124	GLY	0	0.081	0.048	19.321	-0.002	-0.002	0.000	0.000	0.000
100	A	125	ARG	1	0.900	0.972	18.187	0.157	0.157	0.000	0.000	0.000
101	A	127	ARG	1	0.994	0.983	24.836	0.052	0.052	0.000	0.000	0.000
102	A	128	ARG	1	0.859	0.935	27.280	0.030	0.030	0.000	0.000	0.000
103	A	129	ARG	1	0.807	0.893	20.638	0.039	0.039	0.000	0.000	0.000
104	A	130	THR	0	0.014	0.026	27.324	-0.004	-0.004	0.000	0.000	0.000
105	A	131	THR	0	0.037	0.016	26.201	-0.002	-0.002	0.000	0.000	0.000
106	A	132	PRO	0	-0.048	-0.014	22.986	0.005	0.005	0.000	0.000	0.000
107	A	133	MET	0	-0.060	-0.006	26.107	-0.004	-0.004	0.000	0.000	0.000
108	A	134	TRP	0	0.058	0.009	22.393	0.010	0.010	0.000	0.000	0.000
109	A	135	TRP	0	-0.018	0.003	28.645	-0.007	-0.007	0.000	0.000	0.000
110	A	136	THR	0	0.030	-0.005	28.841	0.007	0.007	0.000	0.000	0.000
111	A	137	PRO	0	0.022	0.012	28.526	0.003	0.003	0.000	0.000	0.000
112	A	138	SER	0	0.004	-0.007	27.076	0.006	0.006	0.000	0.000	0.000
113	A	139	ALA	0	0.011	0.022	24.456	0.009	0.009	0.000	0.000	0.000
114	A	140	ASP	-1	-0.893	-0.939	23.545	0.047	0.047	0.000	0.000	0.000
115	A	141	TYR	0	-0.124	-0.102	22.072	0.000	0.000	0.000	0.000	0.000
116	A	142	MET	0	-0.035	-0.002	21.371	0.017	0.017	0.000	0.000	0.000
117	A	143	PHE	0	0.006	0.004	14.535	-0.011	-0.011	0.000	0.000	0.000
118	A	144	PRO	0	0.030	0.015	18.592	0.022	0.022	0.000	0.000	0.000
119	A	145	THR	0	-0.015	-0.026	14.691	0.001	0.001	0.000	0.000	0.000
120	A	146	GLU	-1	-0.949	-0.979	9.590	0.015	0.015	0.000	0.000	0.000
121	A	147	ASP	-1	-0.857	-0.915	13.520	0.139	0.139	0.000	0.000	0.000
122	A	148	GLU	-1	-0.793	-0.868	15.512	-0.025	-0.025	0.000	0.000	0.000
123	A	149	LEU	0	-0.020	-0.005	18.187	-0.008	-0.008	0.000	0.000	0.000
124	A	150	GLY	0	0.014	0.015	18.648	0.007	0.007	0.000	0.000	0.000
125	A	151	LEU	0	-0.043	-0.016	19.573	-0.019	-0.019	0.000	0.000	0.000
126	A	152	LEU	0	-0.024	-0.004	14.172	0.030	0.030	0.000	0.000	0.000
127	A	153	MET	0	0.006	0.003	18.793	-0.025	-0.025	0.000	0.000	0.000
128	A	154	VAL	0	-0.034	-0.019	17.910	0.018	0.018	0.000	0.000	0.000
129	A	155	ALA	0	-0.011	-0.001	20.530	-0.019	-0.019	0.000	0.000	0.000
130	A	156	PRO	0	-0.015	-0.001	22.954	-0.016	-0.016	0.000	0.000	0.000
131	A	157	GLY	0	0.059	0.020	25.849	0.000	0.000	0.000	0.000	0.000
132	A	158	ARG	1	0.908	0.936	29.488	-0.095	-0.095	0.000	0.000	0.000
133	A	159	PHE	0	-0.077	-0.035	30.038	0.000	0.000	0.000	0.000	0.000
134	A	160	ASN	0	-0.024	0.026	28.130	-0.006	-0.006	0.000	0.000	0.000
135	A	161	GLU	-1	-0.792	-0.869	29.908	0.109	0.109	0.000	0.000	0.000
136	A	162	GLY	0	0.010	0.008	31.293	-0.008	-0.008	0.000	0.000	0.000
137	A	163	GLN	0	-0.025	0.003	30.935	0.008	0.008	0.000	0.000	0.000
138	A	164	TYR	0	-0.051	-0.053	27.649	-0.010	-0.010	0.000	0.000	0.000
139	A	165	ARG	1	0.830	0.877	28.843	-0.065	-0.065	0.000	0.000	0.000
140	A	166	ARG	1	0.815	0.893	21.848	-0.135	-0.135	0.000	0.000	0.000
141	A	167	LEU	0	-0.024	-0.013	27.783	0.000	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.007	0.002	24.523	-0.002	-0.002	0.000	0.000	0.000
143	A	169	SER	0	-0.013	0.000	27.581	-0.001	-0.001	0.000	0.000	0.000
144	A	170	VAL	0	0.058	0.016	26.779	-0.005	-0.005	0.000	0.000	0.000
145	A	171	ASP	-1	-0.883	-0.962	29.916	0.005	0.005	0.000	0.000	0.000
146	A	172	GLY	0	-0.073	-0.038	33.176	0.000	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.007	0.022	32.456	0.002	0.002	0.000	0.000	0.000
148	A	174	ASN	0	-0.002	-0.016	31.814	0.000	0.000	0.000	0.000	0.000
149	A	175	ILE	0	0.002	0.010	27.272	0.000	0.000	0.000	0.000	0.000
150	A	176	LEU	0	-0.001	0.002	29.599	0.000	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.047	-0.019	25.799	0.005	0.005	0.000	0.000	0.000
152	A	178	ASP	-1	-0.722	-0.826	28.793	0.082	0.082	0.000	0.000	0.000
153	A	179	PHE	0	-0.032	-0.026	22.809	0.011	0.011	0.000	0.000	0.000
154	A	180	MET	0	-0.014	-0.008	27.644	-0.010	-0.010	0.000	0.000	0.000
155	A	181	VAL	0	-0.006	-0.006	25.933	0.013	0.013	0.000	0.000	0.000
156	A	182	ALA	0	0.011	0.008	28.260	-0.011	-0.011	0.000	0.000	0.000
157	A	183	LEU	0	-0.046	-0.044	26.319	0.012	0.012	0.000	0.000	0.000
158	A	184	PRO	0	0.068	0.030	29.233	-0.010	-0.010	0.000	0.000	0.000
159	A	185	GLU	-1	-0.917	-0.975	32.313	0.080	0.080	0.000	0.000	0.000
160	A	186	GLY	0	-0.040	-0.019	34.803	0.002	0.002	0.000	0.000	0.000
161	A	187	GLN	0	-0.011	0.004	29.385	0.003	0.003	0.000	0.000	0.000
162	A	188	GLU	-1	-0.866	-0.942	29.394	0.087	0.087	0.000	0.000	0.000
163	A	190	PRO	0	0.038	0.005	26.734	-0.007	-0.007	0.000	0.000	0.000
164	A	191	PHE	0	0.005	-0.005	21.371	-0.006	-0.006	0.000	0.000	0.000
165	A	192	ALA	0	0.034	0.021	26.336	-0.001	-0.001	0.000	0.000	0.000
166	A	193	ARG	1	0.850	0.926	25.777	-0.067	-0.067	0.000	0.000	0.000
167	A	194	VAL	0	0.063	0.019	28.458	0.000	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.842	-0.907	31.292	0.046	0.046	0.000	0.000	0.000
169	A	196	GLN	0	0.014	-0.014	31.090	-0.006	-0.006	0.000	0.000	0.000
170	A	197	HIS	0	0.050	0.041	32.544	-0.004	-0.004	0.000	0.000	0.000
171	A	198	ARG	1	0.897	0.939	34.266	-0.051	-0.051	0.000	0.000	0.000
172	A	199	THR	0	-0.028	0.006	36.925	-0.003	-0.003	0.000	0.000	0.000
173	A	200	TYR	0	0.003	-0.004	35.178	-0.003	-0.003	0.000	0.000	0.000
174	A	201	LYS	1	0.884	0.954	36.011	-0.050	-0.050	0.000	0.000	0.000
175	A	202	PHE	0	0.015	-0.008	31.957	0.001	0.001	0.000	0.000	0.000
176	A	203	GLY	0	0.052	0.043	35.317	-0.001	-0.001	0.000	0.000	0.000
177	A	204	ALA	0	-0.035	-0.019	37.816	0.002	0.002	0.000	0.000	0.000
178	A	206	TRP	0	0.008	-0.004	38.381	-0.005	-0.005	0.000	0.000	0.000
179	A	207	SER	0	0.091	0.039	40.766	0.002	0.002	0.000	0.000	0.000
180	A	208	ASP	-1	-0.790	-0.911	41.948	0.034	0.034	0.000	0.000	0.000
181	A	209	ASP	-1	-0.878	-0.934	42.954	0.026	0.026	0.000	0.000	0.000
182	A	210	SER	0	-0.068	-0.050	43.529	-0.003	-0.003	0.000	0.000	0.000
183	A	211	PHE	0	-0.008	-0.013	37.117	-0.001	-0.001	0.000	0.000	0.000
184	A	212	LYS	1	0.892	0.956	41.754	-0.031	-0.031	0.000	0.000	0.000
185	A	213	ARG	1	0.878	0.969	44.301	-0.022	-0.022	0.000	0.000	0.000
186	A	214	GLY	0	0.031	0.027	42.503	-0.002	-0.002	0.000	0.000	0.000
187	A	215	VAL	0	-0.050	-0.023	38.837	-0.001	-0.001	0.000	0.000	0.000
188	A	216	ASP	-1	-0.850	-0.928	39.083	0.011	0.011	0.000	0.000	0.000
189	A	217	VAL	0	0.046	0.007	33.305	0.002	0.002	0.000	0.000	0.000
190	A	218	MET	0	-0.009	-0.026	34.035	0.001	0.001	0.000	0.000	0.000
191	A	219	ARG	1	0.838	0.951	36.529	-0.014	-0.014	0.000	0.000	0.000
192	A	220	PHE	0	-0.029	-0.030	37.171	0.000	0.000	0.000	0.000	0.000
193	A	221	LEU	0	-0.029	0.002	31.271	0.004	0.004	0.000	0.000	0.000
194	A	222	THR	0	-0.018	-0.020	30.964	-0.004	-0.004	0.000	0.000	0.000
195	A	223	PRO	0	0.007	0.002	29.478	0.004	0.004	0.000	0.000	0.000
196	A	224	PHE	0	0.002	-0.003	23.066	0.000	0.000	0.000	0.000	0.000
197	A	225	TYR	0	-0.007	0.003	21.110	-0.011	-0.011	0.000	0.000	0.000
198	A	226	GLN	0	0.016	-0.017	20.036	0.016	0.016	0.000	0.000	0.000
199	A	227	GLN	0	0.027	0.001	13.394	-0.034	-0.034	0.000	0.000	0.000
200	A	228	PRO	0	0.024	0.022	13.849	0.014	0.014	0.000	0.000	0.000
201	A	229	PRO	0	0.021	0.004	15.285	0.012	0.012	0.000	0.000	0.000
202	A	230	HIS	0	-0.020	-0.009	17.674	0.009	0.009	0.000	0.000	0.000
203	A	231	ARG	1	0.955	0.983	9.333	-0.195	-0.195	0.000	0.000	0.000
204	A	232	GLU	-1	-0.885	-0.961	11.621	0.038	0.038	0.000	0.000	0.000
205	A	233	VAL	0	-0.021	0.006	15.565	0.004	0.004	0.000	0.000	0.000
206	A	234	VAL	0	0.010	0.007	18.069	0.006	0.006	0.000	0.000	0.000
207	A	235	ASN	0	-0.024	-0.027	12.084	0.046	0.046	0.000	0.000	0.000
208	A	236	TYR	0	-0.002	0.006	16.048	0.007	0.007	0.000	0.000	0.000
209	A	237	TRP	0	-0.025	-0.010	18.167	0.001	0.001	0.000	0.000	0.000
210	A	238	TYR	0	-0.029	-0.046	15.675	0.012	0.012	0.000	0.000	0.000
211	A	239	ARG	1	0.961	0.976	11.572	-0.145	-0.145	0.000	0.000	0.000
212	A	240	LYS	1	0.878	0.961	17.458	-0.043	-0.043	0.000	0.000	0.000
213	A	241	ASN	0	-0.082	-0.042	20.898	-0.011	-0.011	0.000	0.000	0.000
214	A	242	GLY	0	0.006	0.009	19.106	0.007	0.007	0.000	0.000	0.000
215	A	243	ARG	1	0.795	0.886	17.054	-0.212	-0.212	0.000	0.000	0.000
216	A	244	THR	0	-0.019	-0.025	10.578	-0.032	-0.032	0.000	0.000	0.000
217	A	245	LEU	0	-0.026	-0.007	11.460	0.026	0.026	0.000	0.000	0.000
218	A	246	PRO	0	0.042	0.022	10.736	0.074	0.074	0.000	0.000	0.000
219	A	247	ARG	1	0.925	0.958	5.396	-1.264	-1.264	0.000	0.000	0.000
220	A	248	ALA	0	0.009	0.009	7.708	0.133	0.133	0.000	0.000	0.000
221	A	249	TYR	0	0.055	0.013	10.053	-0.107	-0.107	0.000	0.000	0.000
222	A	250	ALA	0	-0.011	0.003	13.678	0.004	0.004	0.000	0.000	0.000
223	A	251	ALA	0	0.001	-0.003	16.227	-0.033	-0.033	0.000	0.000	0.000
224	A	252	ALA	0	0.004	-0.003	18.667	0.001	0.001	0.000	0.000	0.000
225	A	253	THR	0	-0.051	-0.031	22.275	0.009	0.009	0.000	0.000	0.000
226	A	254	PRO	0	0.027	0.018	24.745	-0.010	-0.010	0.000	0.000	0.000
227	A	255	TYR	0	-0.001	0.009	25.020	-0.007	-0.007	0.000	0.000	0.000
228	A	256	ALA	0	0.033	0.021	28.051	0.011	0.011	0.000	0.000	0.000
229	A	257	ILE	0	-0.026	-0.024	24.135	0.003	0.003	0.000	0.000	0.000
230	A	258	ASP	-1	-0.919	-0.954	27.904	0.179	0.179	0.000	0.000	0.000
231	A	259	PRO	0	-0.034	-0.005	30.608	-0.004	-0.004	0.000	0.000	0.000
232	A	260	ALA	0	0.025	0.010	32.967	-0.003	-0.003	0.000	0.000	0.000
233	A	261	ARG	1	0.961	0.979	35.763	-0.078	-0.078	0.000	0.000	0.000

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