FMO DATABASE

FMODB ID: MVQ6Z

Calculation Name: 1W45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W45

Chain ID: A

ChEMBL ID:

UniProt ID: P13928

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4770352.858058
FMO2-HF: Nuclear repulsion	4643096.342197
FMO2-HF: Total energy	-127256.515861
FMO2-MP2: Total energy	-127623.352654

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:8:ILE)

Summations of interaction energy for fragment #1(A:8:ILE)

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.
-7.432	-2.881	17.656	-6.422	-15.782	-0.034

Interaction energy analysis for fragmet #1(A:8:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	10	GLN	0	0.003	-0.001	3.867	-0.575	1.830	-0.020	-1.174	-1.210	0.002
4	A	11	GLU	-1	-0.740	-0.882	5.167	-0.625	-0.481	-0.001	-0.002	-0.140	0.000
5	A	12	GLY	0	0.054	0.011	7.254	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.004	0.012	9.366	0.003	0.003	0.000	0.000	0.000	0.000
7	A	14	THR	0	-0.053	-0.017	10.134	0.150	0.150	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.027	-0.027	12.946	0.116	0.116	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.028	-0.004	13.284	0.034	0.034	0.000	0.000	0.000	0.000
10	A	17	SER	0	0.024	-0.008	8.568	0.091	0.091	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.049	-0.026	8.411	0.224	0.224	0.000	0.000	0.000	0.000
12	A	19	SER	0	-0.008	-0.019	9.692	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	20	HIS	0	-0.023	-0.001	10.837	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	21	PHE	0	0.013	0.003	9.225	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.035	-0.027	12.299	0.056	0.056	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.033	0.020	9.898	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.775	-0.848	12.015	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	25	PRO	0	0.026	-0.001	15.325	0.010	0.010	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.734	-0.825	13.376	-0.374	-0.374	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.005	0.002	13.369	0.007	0.007	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.821	-0.899	15.018	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	29	THR	0	-0.009	-0.018	17.976	0.011	0.011	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.005	-0.003	13.608	0.007	0.007	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.012	0.017	17.910	0.017	0.017	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.767	0.850	19.972	0.114	0.114	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.045	0.000	20.291	0.005	0.005	0.000	0.000	0.000	0.000
27	A	34	MET	0	0.021	0.006	17.338	0.000	0.000	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.870	0.957	22.955	0.049	0.049	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.004	-0.011	25.210	0.000	0.000	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.046	-0.013	28.501	0.001	0.001	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.004	-0.006	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.004	0.014	22.862	0.004	0.004	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.025	-0.007	23.553	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.794	-0.919	21.496	-0.130	-0.130	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.042	-0.026	20.464	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.009	0.009	20.070	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.001	-0.002	16.404	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.008	0.001	15.802	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.870	-0.914	15.848	-0.312	-0.312	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.035	-0.007	12.500	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.001	-0.012	10.831	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.038	-0.026	11.139	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.795	0.884	12.840	0.479	0.479	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.783	0.865	9.297	0.544	0.544	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.097	0.057	6.092	0.114	0.114	0.000	0.000	0.000	0.000
46	A	53	ASN	0	-0.056	-0.044	3.113	-1.719	0.410	0.273	-0.853	-1.548	-0.005
47	A	54	THR	0	0.003	-0.018	2.044	-4.486	-4.039	10.595	-4.894	-6.147	-0.023
48	A	55	GLN	0	0.018	0.019	2.832	3.601	1.416	0.088	2.691	-0.595	-0.001
49	A	56	ARG	1	0.795	0.877	5.785	1.538	1.538	0.000	0.000	0.000	0.000
50	A	57	GLN	0	-0.010	-0.010	2.473	-0.494	0.279	1.341	-0.398	-1.716	-0.002
51	A	58	GLN	0	-0.073	-0.035	3.460	-0.047	0.254	0.012	-0.052	-0.260	0.000
52	A	59	ILE	0	0.013	0.006	6.825	0.054	0.054	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.017	0.016	7.961	0.048	0.048	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.866	0.922	6.492	-0.583	-0.583	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.002	-0.026	10.013	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.005	-0.003	12.490	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.861	0.918	12.675	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.060	-0.028	14.317	0.006	0.006	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.070	-0.036	15.725	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	67	PHE	0	-0.020	-0.016	17.347	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.020	0.007	18.666	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.937	0.959	17.871	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.800	-0.886	12.767	0.116	0.116	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.061	0.035	11.103	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.022	0.007	11.193	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.828	-0.904	13.192	0.044	0.044	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.033	-0.029	16.666	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.017	-0.012	13.308	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.796	0.871	15.404	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.103	-0.040	18.493	0.010	0.010	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.883	-0.931	20.900	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.032	-0.001	17.809	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.019	0.002	21.848	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	GLY	0	0.003	-0.003	22.797	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.807	0.874	21.971	0.101	0.101	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.042	0.021	19.580	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.838	-0.920	18.099	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.969	0.989	16.674	0.074	0.074	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.033	-0.007	14.750	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.021	0.001	13.793	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.014	0.003	12.348	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.018	-0.002	11.194	0.007	0.007	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.027	-0.009	9.247	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.024	0.003	7.649	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	92	TYR	0	0.012	0.026	6.709	0.052	0.052	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.020	0.017	2.497	-1.104	-0.253	0.359	-0.270	-0.940	0.000
87	A	94	PRO	0	0.018	0.010	2.210	-0.544	-1.087	5.010	-1.427	-3.040	-0.005
88	A	95	TYR	0	-0.015	-0.023	4.717	-0.278	-0.049	-0.001	-0.043	-0.186	0.000
89	A	96	ARG	1	0.799	0.859	5.891	-0.755	-0.755	0.000	0.000	0.000	0.000
90	A	97	TYR	0	-0.028	0.004	7.810	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.760	-0.881	9.442	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.007	0.017	10.708	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.844	0.916	11.968	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.857	-0.929	13.714	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.004	0.001	14.892	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	103	HIS	0	0.048	0.055	16.541	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.823	-0.936	17.880	0.013	0.013	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.100	-0.053	19.717	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	106	MET	0	0.039	0.020	20.201	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.831	0.941	20.016	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.012	-0.015	23.566	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.047	-0.026	26.496	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.011	0.005	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	111	THR	0	0.062	0.017	25.607	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.771	0.893	22.751	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.788	-0.881	23.555	0.005	0.005	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.070	0.040	24.001	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.084	-0.047	18.548	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	116	ILE	0	0.056	0.027	19.363	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.010	0.009	20.052	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.775	-0.837	18.087	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.017	0.009	14.201	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.014	-0.008	16.327	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.020	0.026	18.429	0.008	0.008	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.049	-0.055	16.582	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.734	0.852	11.223	0.075	0.075	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.008	-0.013	12.603	0.031	0.031	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.800	0.883	14.237	-0.133	-0.133	0.000	0.000	0.000	0.000
119	A	126	ASN	0	0.002	-0.002	12.122	0.056	0.056	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.027	0.035	8.997	0.092	0.092	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.027	0.017	10.758	0.068	0.068	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.821	0.895	13.166	-0.268	-0.268	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.841	-0.906	7.483	1.161	1.161	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.070	-0.029	9.241	0.021	0.021	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.006	0.005	11.223	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.822	0.914	8.995	-0.933	-0.933	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.000	-0.007	8.755	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.045	-0.058	10.753	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.861	-0.910	14.051	0.243	0.243	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.882	-0.929	10.309	0.771	0.771	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.835	-0.893	11.111	0.395	0.395	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.116	-0.080	12.354	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.041	0.006	17.430	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	141	SER	0	-0.032	-0.035	19.479	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	SER	0	0.003	-0.017	19.353	0.015	0.015	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.033	-0.024	15.699	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.855	-0.925	19.242	0.113	0.113	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.910	-0.961	22.130	0.129	0.129	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.770	-0.845	21.658	0.118	0.118	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.032	-0.018	20.896	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.065	-0.032	24.073	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.045	-0.001	26.895	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.859	-0.912	25.871	0.040	0.040	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.082	-0.050	26.179	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	152	SER	0	0.027	0.001	28.876	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.010	0.000	31.885	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	154	TYR	0	0.015	-0.023	32.170	0.005	0.005	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.016	0.022	27.351	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.826	-0.916	27.550	0.062	0.062	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.899	0.962	27.169	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.015	-0.014	26.187	0.004	0.004	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.005	0.003	22.589	0.003	0.003	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.060	0.028	22.684	0.011	0.011	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.103	-0.022	23.745	0.009	0.009	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.054	-0.035	20.925	0.005	0.005	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.014	0.002	17.639	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.005	-0.018	19.415	0.026	0.026	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.005	0.006	20.116	0.015	0.015	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.038	-0.035	21.085	0.009	0.009	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.885	0.937	17.279	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.791	-0.887	18.129	0.031	0.031	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.789	-0.868	19.205	0.182	0.182	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.023	0.014	21.504	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.033	0.003	24.125	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.091	-0.027	23.715	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	173	PHE	0	0.015	0.017	25.833	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.011	-0.012	29.371	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.811	-0.896	32.063	0.011	0.011	0.000	0.000	0.000	0.000
169	A	176	PRO	0	-0.019	-0.018	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.009	-0.001	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.005	-0.003	33.888	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.003	0.000	34.716	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.020	0.005	36.168	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	GLN	0	-0.058	-0.033	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.724	-0.842	34.466	0.017	0.017	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.015	0.006	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	GLN	0	0.014	0.008	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	ASP	-1	-0.846	-0.901	39.521	0.013	0.013	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.055	-0.033	34.938	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	TYR	0	-0.069	-0.050	39.527	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	188	ALA	0	0.003	-0.003	42.784	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.026	-0.016	41.133	0.001	0.001	0.000	0.000	0.000	0.000
183	A	190	GLY	0	0.004	0.016	43.108	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.929	-0.933	44.625	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.751	0.865	43.926	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.016	-0.004	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.883	0.963	40.081	0.007	0.007	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.060	0.032	40.339	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.134	-0.091	40.789	0.003	0.003	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.753	-0.874	40.102	0.011	0.011	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.882	-0.940	35.647	0.011	0.011	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.023	0.012	32.342	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.846	0.924	34.399	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.039	0.012	33.780	0.001	0.001	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.007	0.008	29.188	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.012	-0.028	29.920	0.004	0.004	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.035	0.010	30.575	0.004	0.004	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.008	-0.013	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.062	-0.052	25.620	0.009	0.009	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.776	0.859	27.197	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.058	0.030	24.476	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.066	0.022	22.831	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.017	-0.034	24.875	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	212	HIS	0	-0.031	-0.017	27.219	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.003	0.005	26.246	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.003	0.004	26.404	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.840	0.919	30.190	0.014	0.014	0.000	0.000	0.000	0.000
208	A	216	VAL	0	-0.002	-0.001	32.745	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.011	-0.013	28.718	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.867	-0.914	34.367	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.804	-0.901	36.399	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.013	-0.023	37.220	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.932	-0.968	37.694	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.722	0.844	39.720	0.019	0.019	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.047	-0.009	41.687	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.007	0.006	41.987	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.104	-0.046	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.841	0.927	40.861	0.012	0.012	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.048	0.015	36.065	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	ILE	0	0.007	-0.008	32.626	0.003	0.003	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.813	-0.910	32.276	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.814	-0.872	34.799	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.012	-0.014	38.059	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.028	0.000	32.735	0.003	0.003	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.887	0.939	35.840	0.035	0.035	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.054	-0.027	38.087	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.813	-0.905	38.943	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.044	-0.019	35.039	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	HIS	0	0.011	-0.001	36.175	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.024	0.020	34.482	0.003	0.003	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.007	-0.029	29.136	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.010	0.007	29.322	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.867	-0.940	30.708	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.879	-0.932	26.106	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.010	0.005	26.119	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.002	0.005	26.561	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	LEU	0	0.016	-0.002	28.642	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.043	-0.010	22.824	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.026	0.020	23.834	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.015	0.015	25.083	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.881	0.918	25.515	0.061	0.061	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.095	-0.052	20.882	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	251	THR	0	-0.061	-0.031	21.967	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.076	-0.048	24.395	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	253	ASN	0	-0.048	-0.047	22.939	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.085	0.056	16.093	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	255	HIS	0	-0.036	-0.036	16.999	0.007	0.007	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.033	-0.032	20.205	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	TYR	0	0.052	0.018	20.278	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.028	0.001	15.671	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	ALA	0	-0.017	-0.007	20.231	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.823	-0.894	22.777	-0.074	-0.074	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.787	0.868	21.028	0.075	0.075	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.024	-0.010	18.377	0.005	0.005	0.000	0.000	0.000	0.000
255	A	263	TYR	0	0.016	0.021	22.282	0.012	0.012	0.000	0.000	0.000	0.000
256	A	264	TYR	0	0.025	-0.019	26.064	0.008	0.008	0.000	0.000	0.000	0.000
257	A	265	ALA	0	-0.048	-0.004	23.060	0.010	0.010	0.000	0.000	0.000	0.000
258	A	266	MET	0	-0.048	-0.027	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.896	0.959	27.676	0.082	0.082	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.015	0.004	30.699	0.007	0.007	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.006	-0.004	33.060	0.002	0.002	0.000	0.000	0.000	0.000
262	A	270	GLY	0	-0.021	0.006	31.485	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	THR	0	0.041	0.019	25.258	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.902	0.950	24.137	0.073	0.073	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.732	-0.855	21.689	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.022	0.000	19.256	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.031	0.015	18.105	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.001	0.006	18.535	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.008	-0.007	14.866	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.849	0.914	13.646	0.037	0.037	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.056	-0.046	13.442	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	280	ILE	0	-0.008	0.007	14.838	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	281	VAL	0	0.016	0.010	9.850	-0.085	-0.085	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.008	0.004	9.094	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.879	0.913	10.127	0.310	0.310	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.090	-0.056	10.204	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	285	GLU	-1	-0.840	-0.918	5.763	-2.989	-2.989	0.000	0.000	0.000	0.000
278	A	286	ILE	0	-0.018	0.011	8.589	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.750	-0.854	10.839	-0.292	-0.292	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.044	0.040	14.086	0.080	0.080	0.000	0.000	0.000	0.000
281	A	289	ASN	0	0.003	-0.010	16.058	0.033	0.033	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.018	0.010	17.319	0.044	0.044	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.009	0.020	16.192	0.042	0.042	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.816	0.901	19.012	0.397	0.397	0.000	0.000	0.000	0.000
285	A	293	CYS	0	-0.062	-0.019	22.081	0.033	0.033	0.000	0.000	0.000	0.000
286	A	294	HIS	0	0.000	-0.007	22.303	0.037	0.037	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.050	0.010	23.652	0.016	0.016	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.914	0.955	25.619	0.176	0.176	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.887	0.944	27.752	0.128	0.128	0.000	0.000	0.000	0.000
290	A	298	MET	0	-0.048	0.004	26.874	0.006	0.006	0.000	0.000	0.000	0.000
291	A	299	TYR	0	0.028	0.011	26.454	0.008	0.008	0.000	0.000	0.000	0.000
292	A	300	GLY	0	-0.011	0.023	31.165	0.005	0.005	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.765	0.847	30.089	0.108	0.108	0.000	0.000	0.000	0.000
294	A	302	THR	0	-0.021	-0.018	26.550	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.046	0.020	19.943	0.008	0.008	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.003	-0.037	24.064	0.013	0.013	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.065	-0.029	24.963	0.010	0.010	0.000	0.000	0.000	0.000
298	A	306	MET	0	0.048	0.032	26.340	0.006	0.006	0.000	0.000	0.000	0.000
299	A	307	ILE	0	0.018	0.013	21.866	0.007	0.007	0.000	0.000	0.000	0.000
300	A	308	MET	0	-0.026	-0.016	25.317	0.009	0.009	0.000	0.000	0.000	0.000
301	A	309	GLU	-1	-0.804	-0.846	28.228	-0.105	-0.105	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.866	-0.932	27.761	-0.103	-0.103	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.071	-0.052	23.946	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.034	-0.038	26.651	0.003	0.003	0.000	0.000	0.000	0.000
305	A	313	GLY	0	0.050	0.018	26.085	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.821	-0.921	22.632	-0.154	-0.154	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.037	-0.040	19.675	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.834	0.931	21.253	0.113	0.113	0.000	0.000	0.000	0.000
309	A	317	ASN	0	-0.003	0.000	22.478	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.039	0.016	17.415	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.013	0.003	17.445	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	320	LEU	0	-0.007	-0.010	18.889	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.019	-0.004	17.124	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.020	-0.007	12.617	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.007	0.010	15.810	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	324	GLY	0	0.037	0.034	18.496	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	325	SER	0	-0.035	-0.027	19.321	0.043	0.043	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.740	-0.852	22.086	-0.248	-0.248	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.010	0.011	24.228	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)