FMO DATABASE

FMODB ID: 82Y8Y

Calculation Name: 3MSV-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3MSV

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q9USJ7

Base Structure: X-ray

Registration Date: 2023-06-20

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5539436.541617
FMO2-HF: Nuclear repulsion	5400141.848836
FMO2-HF: Total energy	-139294.692781
FMO2-MP2: Total energy	-139707.322538

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-7.383	-6.084	7.651	-3.622	-5.327	0.013

Interaction energy analysis for fragmet #1(A:13:ALA)

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 : -0.005

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	15	LEU	0	0.015	0.005	2.964	-1.154	0.827	0.041	-0.865	-1.157	0.001
4	A	16	LYS	1	0.968	0.977	1.908	-4.025	-5.358	7.607	-2.592	-3.681	0.011
5	A	17	LYS	1	0.951	0.987	3.635	0.103	0.642	0.004	-0.158	-0.385	0.001
6	A	18	GLN	0	0.071	0.041	5.346	0.089	0.201	-0.001	-0.007	-0.104	0.000
7	A	19	GLN	0	-0.050	-0.023	6.660	0.493	0.493	0.000	0.000	0.000	0.000
8	A	20	GLN	0	-0.002	-0.016	6.845	0.122	0.122	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.057	0.041	8.425	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	22	GLU	-1	-0.820	-0.907	10.461	0.048	0.048	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.859	0.927	10.510	-0.465	-0.465	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.000	0.005	11.685	0.035	0.035	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.815	0.901	14.383	0.047	0.047	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.055	-0.028	15.486	0.030	0.030	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.845	-0.890	17.116	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.029	0.017	18.408	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	29	SER	0	-0.010	-0.007	20.241	0.000	0.000	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.126	-0.055	21.971	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.808	-0.912	22.183	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.055	-0.011	23.462	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.083	-0.026	26.306	0.001	0.001	0.000	0.000	0.000	0.000
22	A	62	GLU	-1	-0.967	-1.002	43.752	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	63	GLU	-1	-0.911	-0.924	36.040	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.883	-0.957	39.399	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.017	-0.019	41.078	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	66	ILE	0	-0.006	-0.005	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.015	-0.014	37.260	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	68	GLN	0	-0.014	-0.022	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.039	-0.013	39.885	0.000	0.000	0.000	0.000	0.000	0.000
30	A	70	TRP	0	-0.022	-0.022	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	71	GLY	0	0.084	0.068	38.132	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	72	LEU	0	-0.055	-0.026	40.273	0.000	0.000	0.000	0.000	0.000	0.000
33	A	73	TYR	0	0.021	0.010	35.339	0.001	0.001	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.859	-0.938	35.512	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	75	MET	0	-0.023	-0.006	38.756	0.001	0.001	0.000	0.000	0.000	0.000
36	A	76	SER	0	-0.124	-0.082	40.931	0.001	0.001	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.779	0.867	36.655	0.075	0.075	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.858	-0.918	40.150	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.807	0.897	41.777	0.049	0.049	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.020	0.002	39.888	0.002	0.002	0.000	0.000	0.000	0.000
41	A	81	GLU	-1	-0.820	-0.880	38.316	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	82	ASN	0	-0.152	-0.091	41.873	0.001	0.001	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.921	-0.960	44.818	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.841	-0.899	46.603	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	85	ILE	0	0.073	0.005	46.245	0.000	0.000	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.830	-0.911	47.833	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.029	-0.002	49.112	0.001	0.001	0.000	0.000	0.000	0.000
48	A	88	SER	0	-0.017	-0.021	43.539	0.000	0.000	0.000	0.000	0.000	0.000
49	A	89	VAL	0	0.045	0.011	45.685	0.000	0.000	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.069	-0.033	47.531	0.002	0.002	0.000	0.000	0.000	0.000
51	A	91	LEU	0	0.000	0.027	45.022	0.001	0.001	0.000	0.000	0.000	0.000
52	A	92	VAL	0	0.046	0.048	42.313	0.000	0.000	0.000	0.000	0.000	0.000
53	A	93	PHE	0	0.004	-0.016	44.712	0.001	0.001	0.000	0.000	0.000	0.000
54	A	94	GLY	0	-0.033	-0.013	47.566	0.002	0.002	0.000	0.000	0.000	0.000
55	A	95	THR	0	0.002	-0.018	40.959	0.000	0.000	0.000	0.000	0.000	0.000
56	A	96	ILE	0	0.002	0.005	43.475	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	HIS	0	-0.016	-0.011	45.049	0.002	0.002	0.000	0.000	0.000	0.000
58	A	98	GLU	-1	-0.812	-0.889	44.953	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	99	ALA	0	0.006	0.004	42.370	0.001	0.001	0.000	0.000	0.000	0.000
60	A	100	ASP	-1	-0.859	-0.915	44.093	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.742	0.851	46.851	0.033	0.033	0.000	0.000	0.000	0.000
62	A	102	ILE	0	0.008	-0.002	42.487	0.002	0.002	0.000	0.000	0.000	0.000
63	A	103	LEU	0	0.005	0.021	42.118	0.002	0.002	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.866	0.955	45.455	0.026	0.026	0.000	0.000	0.000	0.000
65	A	105	ASN	0	-0.071	-0.037	48.156	0.003	0.003	0.000	0.000	0.000	0.000
66	A	106	THR	0	-0.007	-0.009	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	107	GLU	-1	-0.999	-0.991	46.216	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.800	-0.884	42.216	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	109	ILE	0	0.011	0.002	42.067	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	110	SER	0	-0.090	-0.053	38.440	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	111	THR	0	-0.054	-0.045	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	112	LEU	0	-0.027	-0.004	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	113	PRO	0	0.030	0.014	33.466	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	LYS	1	0.864	0.926	27.629	0.048	0.048	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.788	-0.899	30.716	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	116	PHE	0	-0.032	-0.008	33.185	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	HIS	0	0.033	0.014	34.463	0.000	0.000	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.021	0.026	31.916	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	ALA	0	0.038	0.041	33.753	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	120	TYR	0	-0.070	-0.075	36.599	0.001	0.001	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.051	-0.043	34.931	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	SER	0	0.011	-0.014	34.444	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	123	ALA	0	-0.008	-0.004	36.484	0.000	0.000	0.000	0.000	0.000	0.000
84	A	124	LEU	0	-0.021	-0.018	39.590	0.002	0.002	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.034	0.016	34.458	0.002	0.002	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.005	0.035	38.727	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	VAL	0	-0.018	-0.005	40.454	0.001	0.001	0.000	0.000	0.000	0.000
88	A	128	SER	0	-0.087	-0.062	40.036	0.001	0.001	0.000	0.000	0.000	0.000
89	A	129	GLU	-1	-0.732	-0.847	38.426	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.008	0.003	41.295	0.001	0.001	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.007	0.002	44.668	0.003	0.003	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.881	-0.934	46.671	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	133	ILE	0	-0.024	-0.020	48.720	0.002	0.002	0.000	0.000	0.000	0.000
94	A	134	ALA	0	0.003	-0.011	47.426	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLN	0	-0.002	-0.003	49.470	0.002	0.002	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.843	0.933	51.300	0.035	0.035	0.000	0.000	0.000	0.000
97	A	137	ARG	1	0.721	0.841	51.775	0.037	0.037	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.040	-0.005	49.054	0.001	0.001	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.938	0.964	53.783	0.022	0.022	0.000	0.000	0.000	0.000
100	A	140	GLU	-1	-0.820	-0.909	54.182	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.095	-0.040	53.729	0.000	0.000	0.000	0.000	0.000	0.000
102	A	142	ASN	0	-0.035	-0.031	49.734	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	143	THR	0	0.038	0.013	46.795	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	GLU	-1	-0.757	-0.861	41.791	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	145	GLU	-1	-0.770	-0.870	41.164	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.012	-0.001	41.840	0.000	0.000	0.000	0.000	0.000	0.000
107	A	147	TYR	0	-0.044	-0.024	42.563	0.000	0.000	0.000	0.000	0.000	0.000
108	A	148	ILE	0	0.012	0.020	36.842	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	149	ASP	-1	-0.830	-0.903	37.945	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.017	0.000	38.862	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ALA	0	0.006	0.011	36.744	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	ILE	0	0.011	0.021	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.900	-0.961	35.006	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	154	ARG	1	0.845	0.931	36.965	0.035	0.035	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.042	0.004	32.063	0.000	0.000	0.000	0.000	0.000	0.000
116	A	156	GLN	0	0.016	0.011	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.042	-0.013	33.366	0.003	0.003	0.000	0.000	0.000	0.000
118	A	158	GLY	0	0.000	-0.001	33.179	0.002	0.002	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.049	-0.027	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.919	-0.952	29.958	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	161	ALA	0	-0.064	-0.002	32.699	0.002	0.002	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.006	0.015	30.986	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	163	GLY	0	0.027	0.000	29.811	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	164	ASN	0	-0.023	-0.025	24.115	0.000	0.000	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.837	-0.942	22.696	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.018	0.005	23.689	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.873	0.903	25.383	0.095	0.095	0.000	0.000	0.000	0.000
128	A	168	LEU	0	-0.024	-0.002	28.516	0.002	0.002	0.000	0.000	0.000	0.000
129	A	169	PHE	0	0.016	-0.004	21.486	0.003	0.003	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.026	0.018	26.270	0.001	0.001	0.000	0.000	0.000	0.000
131	A	171	ALA	0	-0.018	-0.011	27.411	0.003	0.003	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.013	-0.001	27.691	0.004	0.004	0.000	0.000	0.000	0.000
133	A	173	ALA	0	-0.003	-0.002	25.889	0.004	0.004	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.900	0.950	27.952	0.091	0.091	0.000	0.000	0.000	0.000
135	A	175	ALA	0	0.031	0.014	30.827	0.004	0.004	0.000	0.000	0.000	0.000
136	A	176	TYR	0	-0.056	-0.059	28.444	0.004	0.004	0.000	0.000	0.000	0.000
137	A	177	LEU	0	0.011	0.003	27.172	0.004	0.004	0.000	0.000	0.000	0.000
138	A	178	GLU	-1	-0.782	-0.895	31.432	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	179	LYS	1	0.768	0.869	34.473	0.037	0.037	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.007	-0.005	30.925	0.004	0.004	0.000	0.000	0.000	0.000
141	A	181	ARG	1	0.773	0.869	34.347	0.058	0.058	0.000	0.000	0.000	0.000
142	A	182	VAL	0	0.022	0.002	36.530	0.003	0.003	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.032	-0.005	35.925	0.004	0.004	0.000	0.000	0.000	0.000
144	A	184	VAL	0	0.009	0.003	35.676	0.003	0.003	0.000	0.000	0.000	0.000
145	A	185	TRP	0	0.036	0.025	38.733	0.003	0.003	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.765	0.824	41.846	0.029	0.029	0.000	0.000	0.000	0.000
147	A	187	HIS	1	0.772	0.882	40.604	0.029	0.029	0.000	0.000	0.000	0.000
148	A	188	ASP	-1	-0.901	-0.934	41.773	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	189	ASN	0	-0.089	-0.048	44.475	0.002	0.002	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.829	-0.872	46.120	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.918	-0.969	47.536	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.083	-0.047	47.869	0.001	0.001	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.002	-0.008	42.357	0.002	0.002	0.000	0.000	0.000	0.000
154	A	194	ALA	0	0.054	0.054	43.917	0.000	0.000	0.000	0.000	0.000	0.000
155	A	195	ASN	0	-0.060	-0.048	44.615	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.043	-0.011	39.427	0.002	0.002	0.000	0.000	0.000	0.000
157	A	197	PRO	0	0.002	-0.002	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.081	0.038	35.315	0.001	0.001	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.087	0.039	32.112	0.001	0.001	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.056	-0.013	32.957	0.003	0.003	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.040	-0.027	34.763	0.001	0.001	0.000	0.000	0.000	0.000
162	A	202	VAL	0	0.012	0.015	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	203	ASN	0	0.067	0.042	29.168	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	204	PRO	0	-0.003	0.014	28.762	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	205	TYR	0	0.019	-0.003	29.458	0.000	0.000	0.000	0.000	0.000	0.000
166	A	206	ILE	0	0.038	0.029	25.966	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.875	-0.949	24.331	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	208	LYS	1	0.847	0.927	24.491	0.023	0.023	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.026	0.009	25.631	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	210	ILE	0	0.012	0.003	20.275	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	211	GLN	0	-0.076	-0.024	20.924	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.009	-0.016	21.231	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	213	LEU	0	0.025	0.013	21.679	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	214	ARG	1	0.844	0.901	14.696	0.166	0.166	0.000	0.000	0.000	0.000
175	A	215	PRO	0	0.011	-0.005	16.773	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	216	LEU	0	0.006	0.034	17.752	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	217	ALA	0	0.023	0.016	16.905	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	218	GLN	0	-0.079	-0.027	11.963	-0.167	-0.167	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.871	-0.961	11.558	-0.768	-0.768	0.000	0.000	0.000	0.000
180	A	220	SER	0	-0.073	-0.038	13.481	0.015	0.015	0.000	0.000	0.000	0.000
181	A	221	THR	0	-0.076	-0.030	15.103	0.060	0.060	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.955	-0.960	18.570	-0.198	-0.198	0.000	0.000	0.000	0.000
183	A	223	TYR	0	-0.010	-0.014	20.346	0.014	0.014	0.000	0.000	0.000	0.000
184	A	224	PHE	0	0.001	-0.009	22.995	0.012	0.012	0.000	0.000	0.000	0.000
185	A	225	ASP	-1	-0.789	-0.885	26.364	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.011	0.013	29.682	0.003	0.003	0.000	0.000	0.000	0.000
187	A	227	LEU	0	-0.068	-0.008	23.922	0.003	0.003	0.000	0.000	0.000	0.000
188	A	228	THR	0	0.066	0.028	27.699	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.075	0.033	29.290	0.001	0.001	0.000	0.000	0.000	0.000
190	A	230	ASP	-1	-0.804	-0.875	30.305	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.060	-0.041	29.619	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	0.038	0.014	25.309	0.003	0.003	0.000	0.000	0.000	0.000
193	A	233	ARG	1	0.838	0.918	29.109	0.079	0.079	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.033	0.009	30.469	0.000	0.000	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.019	-0.019	24.291	0.002	0.002	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.017	0.011	28.000	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	237	ILE	0	-0.038	-0.001	30.515	0.004	0.004	0.000	0.000	0.000	0.000
198	A	238	LEU	0	-0.020	-0.007	23.789	0.004	0.004	0.000	0.000	0.000	0.000
199	A	239	SER	0	0.007	-0.016	26.264	0.001	0.001	0.000	0.000	0.000	0.000
200	A	240	SER	0	0.007	-0.004	27.673	0.004	0.004	0.000	0.000	0.000	0.000
201	A	241	TYR	0	-0.020	-0.023	28.439	0.008	0.008	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.011	-0.032	23.281	0.005	0.005	0.000	0.000	0.000	0.000
203	A	243	PHE	0	0.005	0.019	27.595	0.002	0.002	0.000	0.000	0.000	0.000
204	A	244	GLN	0	-0.054	-0.018	29.486	0.003	0.003	0.000	0.000	0.000	0.000
205	A	245	PHE	0	-0.031	-0.027	30.920	0.007	0.007	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.076	0.037	27.607	0.002	0.002	0.000	0.000	0.000	0.000
207	A	247	ASP	-1	-0.930	-0.962	27.598	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	248	GLN	0	-0.118	-0.074	29.283	0.004	0.004	0.000	0.000	0.000	0.000
209	A	249	PHE	0	-0.074	-0.023	24.006	0.004	0.004	0.000	0.000	0.000	0.000
210	A	250	SER	0	-0.032	-0.046	20.097	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.736	-0.840	19.848	-0.118	-0.118	0.000	0.000	0.000	0.000
212	A	252	ALA	0	-0.030	-0.026	16.243	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	253	PHE	0	0.031	0.018	17.175	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.066	0.038	19.384	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.014	0.022	16.446	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.807	-0.870	14.668	-0.280	-0.280	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.001	-0.015	16.269	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	258	CYS	0	0.032	0.014	19.412	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	259	SER	0	-0.066	-0.014	15.279	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	260	ILE	0	-0.016	-0.017	16.621	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	261	ILE	0	0.015	0.014	18.120	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	262	THR	0	-0.011	-0.015	19.199	0.009	0.009	0.000	0.000	0.000	0.000
223	A	263	ALA	0	-0.023	-0.012	16.611	0.000	0.000	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.033	-0.017	18.675	0.004	0.004	0.000	0.000	0.000	0.000
225	A	265	TRP	0	0.051	0.022	21.594	0.011	0.011	0.000	0.000	0.000	0.000
226	A	266	LEU	0	0.018	0.019	19.512	0.009	0.009	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.802	0.897	17.716	0.329	0.329	0.000	0.000	0.000	0.000
228	A	268	SER	0	-0.043	-0.045	21.929	0.016	0.016	0.000	0.000	0.000	0.000
229	A	269	VAL	0	-0.048	-0.027	24.831	0.018	0.018	0.000	0.000	0.000	0.000
230	A	270	VAL	0	-0.027	-0.005	20.201	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.812	-0.883	23.605	-0.155	-0.155	0.000	0.000	0.000	0.000
232	A	272	PRO	0	0.010	0.006	24.922	0.010	0.010	0.000	0.000	0.000	0.000
233	A	273	ASN	0	-0.115	-0.061	27.519	0.016	0.016	0.000	0.000	0.000	0.000
234	A	274	THR	0	0.001	0.004	28.238	0.010	0.010	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.020	0.013	30.922	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.039	0.008	33.107	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	277	TYR	0	0.012	0.019	33.790	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.028	-0.054	32.035	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.812	0.882	28.260	0.141	0.141	0.000	0.000	0.000	0.000
240	A	280	LEU	0	-0.026	-0.009	30.088	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	281	ILE	0	0.031	0.027	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	282	ALA	0	0.000	0.004	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	GLN	0	0.002	-0.009	24.776	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.805	-0.894	28.447	-0.103	-0.103	0.000	0.000	0.000	0.000
245	A	285	ALA	0	0.021	0.026	27.965	0.003	0.003	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.015	-0.003	23.398	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	287	LEU	0	0.005	0.010	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	288	ASN	0	-0.025	-0.005	28.196	0.001	0.001	0.000	0.000	0.000	0.000
249	A	289	ASN	0	0.017	0.021	24.285	0.005	0.005	0.000	0.000	0.000	0.000
250	A	290	TYR	0	-0.019	-0.016	21.124	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.020	-0.025	25.490	0.007	0.007	0.000	0.000	0.000	0.000
252	A	292	THR	0	0.019	0.005	27.629	0.008	0.008	0.000	0.000	0.000	0.000
253	A	293	PHE	0	-0.019	-0.014	20.809	0.002	0.002	0.000	0.000	0.000	0.000
254	A	294	ALA	0	-0.036	-0.035	25.711	0.005	0.005	0.000	0.000	0.000	0.000
255	A	295	GLU	-1	-0.884	-0.942	27.437	-0.075	-0.075	0.000	0.000	0.000	0.000
256	A	296	TYR	0	0.029	0.022	24.383	0.005	0.005	0.000	0.000	0.000	0.000
257	A	297	TYR	0	-0.115	-0.103	21.158	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	298	MET	0	-0.022	-0.020	27.716	0.004	0.004	0.000	0.000	0.000	0.000
259	A	299	ASP	-1	-0.843	-0.903	31.163	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	300	LEU	0	-0.114	-0.057	26.946	0.007	0.007	0.000	0.000	0.000	0.000
261	A	301	LEU	0	-0.090	-0.045	30.884	0.005	0.005	0.000	0.000	0.000	0.000
262	A	302	ASP	-1	-0.901	-0.938	32.392	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	303	ASN	0	-0.138	-0.076	34.653	0.008	0.008	0.000	0.000	0.000	0.000
264	A	304	SER	0	-0.046	-0.031	31.350	0.004	0.004	0.000	0.000	0.000	0.000
265	A	305	GLU	-1	-0.911	-0.932	34.299	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	306	SER	0	-0.111	-0.051	29.710	0.001	0.001	0.000	0.000	0.000	0.000
267	A	307	ASN	0	-0.026	-0.007	26.894	0.003	0.003	0.000	0.000	0.000	0.000
268	A	308	VAL	0	0.141	0.041	28.165	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	309	ASP	-1	-0.835	-0.903	27.869	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.928	-0.953	22.420	-0.099	-0.099	0.000	0.000	0.000	0.000
271	A	311	LEU	0	0.050	0.013	24.608	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	312	ILE	0	0.049	0.033	26.775	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	313	ASN	0	-0.082	-0.044	23.624	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	314	LYS	1	0.762	0.874	20.025	0.088	0.088	0.000	0.000	0.000	0.000
275	A	315	ALA	0	0.057	0.032	23.335	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	316	SER	0	0.015	-0.012	26.463	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	317	SER	0	-0.056	-0.017	20.405	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	318	TRP	0	0.018	0.020	18.919	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	319	LEU	0	0.077	0.047	24.258	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	320	ASN	0	-0.063	-0.047	25.401	0.006	0.006	0.000	0.000	0.000	0.000
281	A	321	ASN	0	-0.006	0.012	20.419	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	322	SER	0	-0.020	-0.027	24.276	0.001	0.001	0.000	0.000	0.000	0.000
283	A	323	VAL	0	0.001	0.007	27.579	0.006	0.006	0.000	0.000	0.000	0.000
284	A	324	ASP	-1	-0.905	-0.936	24.545	-0.184	-0.184	0.000	0.000	0.000	0.000
285	A	325	THR	0	-0.034	-0.029	25.432	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	326	TRP	0	-0.001	-0.005	27.358	0.005	0.005	0.000	0.000	0.000	0.000
287	A	327	ASN	0	-0.024	-0.028	29.984	0.013	0.013	0.000	0.000	0.000	0.000
288	A	328	VAL	0	-0.056	-0.021	26.272	0.005	0.005	0.000	0.000	0.000	0.000
289	A	329	ILE	0	0.003	-0.008	29.745	0.006	0.006	0.000	0.000	0.000	0.000
290	A	330	TYR	0	-0.017	0.001	32.307	0.010	0.010	0.000	0.000	0.000	0.000
291	A	331	THR	0	-0.083	-0.048	32.416	0.006	0.006	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.103	-0.045	30.203	0.003	0.003	0.000	0.000	0.000	0.000
293	A	333	ASP	-1	-0.843	-0.916	34.531	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.898	0.960	37.689	0.080	0.080	0.000	0.000	0.000	0.000
295	A	335	SER	0	-0.015	-0.037	39.502	0.005	0.005	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.010	-0.005	41.018	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	337	GLU	-1	-0.784	-0.886	41.422	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	338	ARG	1	0.792	0.884	36.268	0.093	0.093	0.000	0.000	0.000	0.000
299	A	339	LEU	0	-0.062	-0.025	38.164	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.009	-0.005	39.626	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	LYS	1	0.979	1.001	32.996	0.097	0.097	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.056	-0.013	33.941	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	343	ALA	0	0.012	-0.015	35.894	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.793	-0.874	36.517	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	345	ILE	0	-0.001	0.007	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	346	LYS	1	0.770	0.872	32.295	0.103	0.103	0.000	0.000	0.000	0.000
307	A	347	MET	0	-0.012	-0.003	35.345	0.003	0.003	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.816	-0.898	33.206	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.072	-0.046	29.255	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.075	-0.055	33.180	0.002	0.002	0.000	0.000	0.000	0.000
311	A	351	GLN	0	-0.024	0.004	36.166	0.003	0.003	0.000	0.000	0.000	0.000
312	A	352	ILE	0	-0.005	-0.002	29.930	0.003	0.003	0.000	0.000	0.000	0.000
313	A	353	VAL	0	-0.066	-0.010	31.539	0.000	0.000	0.000	0.000	0.000	0.000
314	A	354	GLN	0	-0.026	-0.031	30.854	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ASP	-1	-0.897	-0.925	33.377	-0.070	-0.070	0.000	0.000	0.000	0.000
316	A	356	GLU	-1	-0.818	-0.927	35.969	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	357	ALA	0	-0.053	-0.015	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.025	-0.033	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	359	GLN	0	0.003	0.006	35.614	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	360	ASP	-1	-0.912	-0.959	37.670	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	361	ASN	0	-0.154	-0.093	36.609	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	TYR	0	0.036	0.024	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	363	LEU	0	0.066	0.030	37.100	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	LYS	1	0.875	0.944	40.610	0.066	0.066	0.000	0.000	0.000	0.000
325	A	365	GLU	-1	-0.855	-0.928	35.304	-0.095	-0.095	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.035	0.023	39.176	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	CYS	0	-0.047	-0.004	40.337	0.002	0.002	0.000	0.000	0.000	0.000
328	A	368	ASN	0	-0.046	-0.042	41.951	0.000	0.000	0.000	0.000	0.000	0.000
329	A	369	ALA	0	0.043	0.043	39.749	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	ILE	0	0.036	0.024	41.867	0.001	0.001	0.000	0.000	0.000	0.000
331	A	371	LYS	1	0.874	0.924	44.494	0.049	0.049	0.000	0.000	0.000	0.000
332	A	372	GLU	-1	-0.928	-0.955	42.649	-0.071	-0.071	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.061	0.033	43.880	0.001	0.001	0.000	0.000	0.000	0.000
334	A	374	GLN	0	0.062	0.043	45.691	0.002	0.002	0.000	0.000	0.000	0.000
335	A	375	GLY	0	-0.083	-0.040	49.050	0.002	0.002	0.000	0.000	0.000	0.000
336	A	376	SER	0	-0.113	-0.067	47.050	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	GLY	0	-0.075	-0.038	49.129	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	VAL	0	-0.030	-0.003	45.443	0.001	0.001	0.000	0.000	0.000	0.000
339	A	379	GLU	-1	-0.979	-0.994	48.684	-0.043	-0.043	0.000	0.000	0.000	0.000
340	A	380	LEU	0	-0.037	-0.013	47.470	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	381	SER	0	-0.008	-0.023	47.550	0.002	0.002	0.000	0.000	0.000	0.000
342	A	382	PRO	0	0.019	-0.024	49.575	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ASP	-1	-0.787	-0.853	46.204	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	384	TYR	0	-0.011	-0.044	41.098	0.002	0.002	0.000	0.000	0.000	0.000
345	A	385	VAL	0	-0.079	-0.041	47.071	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	GLU	-1	-0.935	-0.970	49.336	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.021	0.016	42.411	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	VAL	0	-0.036	-0.039	47.459	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-1.015	-1.003	49.034	-0.036	-0.036	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.047	-0.029	49.076	0.001	0.001	0.000	0.000	0.000	0.000
351	A	391	TYR	0	-0.006	0.006	44.210	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	SER	0	-0.082	-0.038	48.653	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)