FMO DATABASE

FMODB ID: 2JKZR

Calculation Name: 2D4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4X

Chain ID: A

ChEMBL ID:

UniProt ID: P16326

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2165645.102256
FMO2-HF: Nuclear repulsion	2086244.135934
FMO2-HF: Total energy	-79400.966322
FMO2-MP2: Total energy	-79634.543626

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:50:VAL)

Summations of interaction energy for fragment #1(A:50: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.
-3.798	0.287	0.357	-1.687	-2.755	-0.001

Interaction energy analysis for fragmet #1(A:50:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.015

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	52	LEU	0	0.010	0.020	3.460	-2.843	-0.905	-0.002	-0.837	-1.099	0.001
4	A	53	SER	0	0.023	0.001	2.669	-1.049	0.096	0.325	-0.512	-0.959	-0.002
5	A	54	GLN	0	-0.059	-0.025	3.121	-0.451	0.451	0.035	-0.333	-0.604	0.000
6	A	55	ALA	0	0.050	0.021	5.183	0.272	0.372	-0.001	-0.005	-0.093	0.000
7	A	56	GLN	0	0.008	-0.003	7.944	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	57	ALA	0	0.021	0.027	8.149	0.124	0.124	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.016	-0.009	8.213	0.042	0.042	0.000	0.000	0.000	0.000
10	A	59	ASN	0	0.035	0.002	11.039	0.071	0.071	0.000	0.000	0.000	0.000
11	A	60	SER	0	-0.024	-0.015	12.739	0.052	0.052	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.018	-0.015	13.067	0.035	0.035	0.000	0.000	0.000	0.000
13	A	62	TYR	0	-0.001	-0.008	13.421	0.013	0.013	0.000	0.000	0.000	0.000
14	A	63	ALA	0	0.033	0.029	17.268	0.025	0.025	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.008	0.009	17.170	0.022	0.022	0.000	0.000	0.000	0.000
16	A	65	ALA	0	-0.008	-0.006	19.396	0.019	0.019	0.000	0.000	0.000	0.000
17	A	66	ARG	1	0.852	0.909	20.824	0.129	0.129	0.000	0.000	0.000	0.000
18	A	67	THR	0	-0.035	-0.015	22.755	0.013	0.013	0.000	0.000	0.000	0.000
19	A	68	PHE	0	-0.017	-0.009	24.412	0.009	0.009	0.000	0.000	0.000	0.000
20	A	69	ALA	0	0.026	0.012	25.503	0.010	0.010	0.000	0.000	0.000	0.000
21	A	70	THR	0	0.050	0.017	27.240	0.008	0.008	0.000	0.000	0.000	0.000
22	A	71	GLN	0	-0.020	0.007	29.149	0.008	0.008	0.000	0.000	0.000	0.000
23	A	72	LYS	1	0.792	0.905	30.033	0.070	0.070	0.000	0.000	0.000	0.000
24	A	73	VAL	0	0.087	0.040	30.453	0.004	0.004	0.000	0.000	0.000	0.000
25	A	74	SER	0	-0.011	-0.017	32.932	0.006	0.006	0.000	0.000	0.000	0.000
26	A	75	LEU	0	-0.036	-0.007	35.119	0.004	0.004	0.000	0.000	0.000	0.000
27	A	76	GLU	-1	-0.829	-0.917	33.946	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	77	GLU	-1	-0.755	-0.860	37.260	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	78	SER	0	-0.012	-0.008	39.151	0.003	0.003	0.000	0.000	0.000	0.000
30	A	79	VAL	0	-0.014	-0.003	40.864	0.002	0.002	0.000	0.000	0.000	0.000
31	A	80	LEU	0	0.038	0.011	40.406	0.003	0.003	0.000	0.000	0.000	0.000
32	A	81	SER	0	-0.005	0.016	43.275	0.004	0.004	0.000	0.000	0.000	0.000
33	A	82	GLN	0	0.003	0.003	45.189	0.001	0.001	0.000	0.000	0.000	0.000
34	A	83	VAL	0	0.005	0.006	45.324	0.002	0.002	0.000	0.000	0.000	0.000
35	A	84	THR	0	-0.020	-0.021	46.242	0.002	0.002	0.000	0.000	0.000	0.000
36	A	85	THR	0	0.018	0.007	48.787	0.002	0.002	0.000	0.000	0.000	0.000
37	A	86	ALA	0	0.007	0.023	50.930	0.001	0.001	0.000	0.000	0.000	0.000
38	A	87	ILE	0	0.024	0.004	49.274	0.001	0.001	0.000	0.000	0.000	0.000
39	A	88	GLN	0	-0.005	-0.012	52.089	0.000	0.000	0.000	0.000	0.000	0.000
40	A	89	THR	0	-0.028	-0.021	54.915	0.001	0.001	0.000	0.000	0.000	0.000
41	A	90	ALA	0	0.020	0.002	56.178	0.001	0.001	0.000	0.000	0.000	0.000
42	A	91	GLN	0	-0.021	-0.020	55.692	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.810	-0.879	58.653	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	93	LYS	1	0.835	0.921	60.952	0.017	0.017	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.005	-0.003	60.056	0.001	0.001	0.000	0.000	0.000	0.000
46	A	95	VAL	0	-0.049	-0.019	62.048	0.001	0.001	0.000	0.000	0.000	0.000
47	A	96	TYR	0	-0.088	-0.066	64.512	0.001	0.001	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.003	-0.004	65.718	0.000	0.000	0.000	0.000	0.000	0.000
49	A	98	GLY	0	0.008	0.017	67.333	0.000	0.000	0.000	0.000	0.000	0.000
50	A	99	ASN	0	0.009	0.022	68.710	0.001	0.001	0.000	0.000	0.000	0.000
51	A	100	GLY	0	0.035	0.012	72.025	0.000	0.000	0.000	0.000	0.000	0.000
52	A	101	THR	0	-0.117	-0.087	74.671	0.000	0.000	0.000	0.000	0.000	0.000
53	A	102	LEU	0	-0.043	-0.003	70.779	0.000	0.000	0.000	0.000	0.000	0.000
54	A	103	SER	0	0.008	0.001	75.289	0.000	0.000	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.705	-0.863	74.453	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.862	-0.913	73.408	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.852	-0.909	72.274	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	107	ARG	1	0.798	0.881	69.973	0.011	0.011	0.000	0.000	0.000	0.000
59	A	108	ALA	0	0.054	0.020	68.670	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	109	SER	0	-0.034	-0.023	68.133	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	110	LEU	0	-0.011	-0.008	65.863	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	111	ALA	0	-0.007	-0.004	64.246	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.043	-0.025	63.497	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.862	-0.934	62.389	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	114	LEU	0	-0.053	-0.027	59.445	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	115	GLN	0	-0.046	-0.034	58.652	0.000	0.000	0.000	0.000	0.000	0.000
67	A	116	GLY	0	0.024	0.013	58.125	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	117	ILE	0	-0.006	-0.008	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	118	ARG	1	0.731	0.827	54.309	0.022	0.022	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.762	-0.863	53.539	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	120	GLN	0	-0.047	-0.015	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	121	LEU	0	-0.001	-0.005	49.620	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	122	MET	0	-0.023	0.009	48.880	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	123	ASN	0	-0.070	-0.049	48.396	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	124	LEU	0	-0.005	0.006	46.023	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	125	ALA	0	0.018	0.016	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	126	ASN	0	-0.081	-0.052	43.676	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	127	SER	0	0.038	0.002	41.799	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	128	THR	0	-0.019	-0.009	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	129	ASP	-1	-0.827	-0.914	34.044	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	130	GLY	0	-0.005	-0.013	36.282	0.001	0.001	0.000	0.000	0.000	0.000
82	A	131	ASN	0	-0.110	-0.061	32.196	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	132	GLY	0	0.004	0.005	35.711	0.000	0.000	0.000	0.000	0.000	0.000
84	A	133	ARG	1	0.788	0.880	32.526	0.083	0.083	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.028	-0.001	36.632	0.001	0.001	0.000	0.000	0.000	0.000
86	A	135	ILE	0	-0.028	-0.022	36.127	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	136	PHE	0	0.035	0.026	36.469	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	ALA	0	0.021	0.010	37.711	0.003	0.003	0.000	0.000	0.000	0.000
89	A	138	GLY	0	0.047	0.031	34.573	0.000	0.000	0.000	0.000	0.000	0.000
90	A	139	TYR	0	-0.034	-0.036	28.129	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	140	LYS	1	0.784	0.902	33.098	0.040	0.040	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.002	-0.027	33.326	0.001	0.001	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.767	-0.831	34.911	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.052	-0.024	38.272	0.002	0.002	0.000	0.000	0.000	0.000
95	A	144	ALA	0	0.019	0.022	41.254	0.000	0.000	0.000	0.000	0.000	0.000
96	A	145	PRO	0	-0.033	-0.006	41.377	0.001	0.001	0.000	0.000	0.000	0.000
97	A	146	PHE	0	0.014	0.010	43.261	0.002	0.002	0.000	0.000	0.000	0.000
98	A	147	ASP	-1	-0.767	-0.842	47.060	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	148	GLN	0	0.050	-0.002	50.230	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	ALA	0	-0.029	-0.011	52.942	0.001	0.001	0.000	0.000	0.000	0.000
101	A	150	THR	0	-0.052	-0.049	53.410	0.001	0.001	0.000	0.000	0.000	0.000
102	A	151	GLY	0	0.047	0.038	50.526	0.001	0.001	0.000	0.000	0.000	0.000
103	A	152	GLY	0	0.023	0.019	49.696	0.000	0.000	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.020	-0.019	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	154	HIS	1	0.777	0.858	44.247	0.032	0.032	0.000	0.000	0.000	0.000
106	A	155	GLY	0	0.082	0.043	40.275	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	156	GLY	0	-0.044	-0.013	36.604	0.002	0.002	0.000	0.000	0.000	0.000
108	A	157	GLU	-1	-0.857	-0.932	37.647	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.867	0.915	32.840	0.036	0.036	0.000	0.000	0.000	0.000
110	A	159	SER	0	0.056	0.044	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	160	VAL	0	-0.005	0.005	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	161	THR	0	-0.047	-0.015	25.867	0.004	0.004	0.000	0.000	0.000	0.000
113	A	162	GLN	0	0.021	0.004	21.621	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	163	GLN	0	0.035	0.042	18.200	0.020	0.020	0.000	0.000	0.000	0.000
115	A	164	VAL	0	0.001	-0.001	19.348	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	165	ASP	-1	-0.783	-0.895	17.806	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	166	SER	0	-0.023	0.002	14.400	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.040	-0.008	16.542	0.010	0.010	0.000	0.000	0.000	0.000
119	A	168	ARG	1	0.799	0.876	19.854	0.032	0.032	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.015	-0.027	21.739	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	170	MET	0	-0.022	0.005	23.418	0.008	0.008	0.000	0.000	0.000	0.000
122	A	171	VAL	0	0.006	-0.005	26.089	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	172	ILE	0	-0.007	-0.007	26.748	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	173	GLY	0	0.034	0.018	30.344	0.001	0.001	0.000	0.000	0.000	0.000
125	A	174	HIS	0	0.020	0.009	33.267	0.000	0.000	0.000	0.000	0.000	0.000
126	A	175	THR	0	-0.027	-0.020	35.967	0.000	0.000	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.082	0.022	38.135	0.002	0.002	0.000	0.000	0.000	0.000
128	A	177	ALA	0	-0.004	-0.004	41.473	0.002	0.002	0.000	0.000	0.000	0.000
129	A	178	GLN	0	0.025	0.021	35.626	0.000	0.000	0.000	0.000	0.000	0.000
130	A	179	ILE	0	-0.001	0.032	39.152	0.002	0.002	0.000	0.000	0.000	0.000
131	A	180	PHE	0	0.007	-0.006	42.936	0.002	0.002	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.006	0.000	45.461	0.001	0.001	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.030	-0.019	43.992	0.001	0.001	0.000	0.000	0.000	0.000
134	A	183	ILE	0	-0.024	-0.011	46.238	0.000	0.000	0.000	0.000	0.000	0.000
135	A	184	THR	0	0.013	0.002	44.833	0.000	0.000	0.000	0.000	0.000	0.000
136	A	185	SER	0	-0.011	-0.016	46.226	0.000	0.000	0.000	0.000	0.000	0.000
137	A	186	ASN	0	-0.064	-0.045	46.506	0.002	0.002	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.049	-0.004	50.335	0.000	0.000	0.000	0.000	0.000	0.000
139	A	188	VAL	0	0.005	-0.007	52.325	0.001	0.001	0.000	0.000	0.000	0.000
140	A	189	PRO	0	0.031	0.026	56.160	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	190	GLU	-1	-0.744	-0.845	57.345	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	191	PRO	0	-0.013	-0.014	60.344	0.001	0.001	0.000	0.000	0.000	0.000
143	A	192	ASP	-1	-0.828	-0.873	62.553	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.022	-0.007	61.139	0.000	0.000	0.000	0.000	0.000	0.000
145	A	194	SER	0	-0.094	-0.077	59.989	0.000	0.000	0.000	0.000	0.000	0.000
146	A	195	ASP	-1	-0.920	-0.973	54.613	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	196	SER	0	-0.022	-0.022	54.193	0.000	0.000	0.000	0.000	0.000	0.000
148	A	197	GLU	-1	-0.815	-0.895	53.112	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	198	LYS	1	0.801	0.866	48.935	0.016	0.016	0.000	0.000	0.000	0.000
150	A	199	ASN	0	-0.045	-0.024	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	200	LEU	0	0.043	0.005	49.518	0.001	0.001	0.000	0.000	0.000	0.000
152	A	201	PHE	0	0.012	0.007	48.469	0.000	0.000	0.000	0.000	0.000	0.000
153	A	202	VAL	0	0.024	0.024	53.655	0.001	0.001	0.000	0.000	0.000	0.000
154	A	203	MET	0	-0.054	0.022	52.110	0.001	0.001	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.010	0.027	54.387	0.001	0.001	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.754	-0.854	57.096	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	206	THR	0	-0.043	-0.036	59.409	0.001	0.001	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.028	0.023	61.222	0.001	0.001	0.000	0.000	0.000	0.000
159	A	208	ILE	0	0.001	0.000	59.488	0.001	0.001	0.000	0.000	0.000	0.000
160	A	209	ALA	0	-0.037	-0.025	63.486	0.000	0.000	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.011	0.012	65.454	0.000	0.000	0.000	0.000	0.000	0.000
162	A	211	LEU	0	-0.041	-0.020	65.039	0.001	0.001	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.906	0.953	64.905	0.017	0.017	0.000	0.000	0.000	0.000
164	A	213	THR	0	-0.061	-0.012	69.316	0.000	0.000	0.000	0.000	0.000	0.000
165	A	214	PRO	0	-0.011	0.013	71.636	0.000	0.000	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.047	-0.048	73.669	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	GLU	-1	-0.924	-0.952	76.651	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	217	GLY	0	-0.048	-0.028	80.021	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	ASN	0	-0.023	-0.009	78.221	0.001	0.001	0.000	0.000	0.000	0.000
170	A	219	ASN	0	0.059	0.005	77.835	0.000	0.000	0.000	0.000	0.000	0.000
171	A	220	VAL	0	0.006	0.011	76.882	0.000	0.000	0.000	0.000	0.000	0.000
172	A	221	GLU	-1	-0.824	-0.893	73.362	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.903	0.957	72.940	0.008	0.008	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.931	-0.960	72.414	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	224	LYS	1	0.812	0.885	69.538	0.009	0.009	0.000	0.000	0.000	0.000
176	A	225	ALA	0	0.009	-0.001	68.677	0.000	0.000	0.000	0.000	0.000	0.000
177	A	226	ALA	0	0.011	0.010	67.800	0.000	0.000	0.000	0.000	0.000	0.000
178	A	227	ALA	0	0.036	0.012	67.358	0.000	0.000	0.000	0.000	0.000	0.000
179	A	228	ALA	0	-0.018	-0.006	64.340	0.000	0.000	0.000	0.000	0.000	0.000
180	A	229	ILE	0	-0.001	-0.002	63.083	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	230	ASP	-1	-0.845	-0.906	62.987	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	231	LYS	1	0.813	0.896	59.800	0.010	0.010	0.000	0.000	0.000	0.000
183	A	232	THR	0	-0.002	-0.018	58.415	0.000	0.000	0.000	0.000	0.000	0.000
184	A	233	ASN	0	-0.049	-0.018	58.258	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	ARG	1	0.779	0.870	57.637	0.009	0.009	0.000	0.000	0.000	0.000
186	A	235	GLY	0	0.051	0.017	55.002	0.000	0.000	0.000	0.000	0.000	0.000
187	A	236	LEU	0	0.038	-0.007	53.622	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	237	LYS	1	0.881	0.951	53.249	0.009	0.009	0.000	0.000	0.000	0.000
189	A	238	ASN	0	0.008	0.003	51.725	0.000	0.000	0.000	0.000	0.000	0.000
190	A	239	SER	0	0.021	0.012	49.279	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	240	LEU	0	-0.006	-0.004	48.285	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	241	ASN	0	0.027	0.038	47.971	0.000	0.000	0.000	0.000	0.000	0.000
193	A	242	ASN	0	-0.040	-0.012	43.730	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	VAL	0	0.033	0.010	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	244	LEU	0	-0.013	-0.007	43.254	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	245	THR	0	-0.004	-0.017	41.065	0.000	0.000	0.000	0.000	0.000	0.000
197	A	246	VAL	0	-0.015	-0.013	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	247	ARG	1	0.804	0.874	38.488	0.024	0.024	0.000	0.000	0.000	0.000
199	A	248	ALA	0	-0.021	0.006	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	249	GLU	-1	-0.856	-0.917	35.285	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	250	LEU	0	-0.035	-0.011	34.368	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	251	GLY	0	0.007	0.008	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	252	THR	0	-0.031	-0.037	32.255	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	253	GLN	0	0.000	-0.017	30.278	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	254	LEU	0	-0.016	-0.013	29.666	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	255	SER	0	0.023	0.020	30.803	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	256	GLU	-1	-0.909	-0.931	26.798	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	257	LEU	0	-0.023	-0.018	25.148	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	258	SER	0	-0.025	-0.007	26.178	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	259	THR	0	-0.033	-0.036	26.304	0.000	0.000	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.045	-0.038	21.366	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	ASP	-1	-0.898	-0.924	22.440	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	262	SER	0	-0.025	-0.013	24.029	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	263	LEU	0	-0.113	-0.041	20.417	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:VAL)