FMO DATABASE

FMODB ID: 9M4G2

Calculation Name: 4JHP-C-Xray372

Preferred Name: Phosphodiesterase 6D

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHP

Chain ID: C

ChEMBL ID: CHEMBL3860

UniProt ID: O43924

Base Structure: X-ray

Registration Date: 2023-09-26

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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5812997.803907
FMO2-HF: Nuclear repulsion	5674794.25945
FMO2-HF: Total energy	-138203.544458
FMO2-MP2: Total energy	-138603.527977

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(C:7:LEU)

Summations of interaction energy for fragment #1(C:7:LEU)

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.
-4.599	-1.411	0.094	-1.461	-1.821	0.001

Interaction energy analysis for fragmet #1(C:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.007

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	C	9	PRO	0	0.000	0.004	3.451	-3.384	-0.963	0.023	-1.231	-1.213	0.002
4	C	10	ASP	-1	-0.860	-0.930	6.143	-1.046	-1.046	0.000	0.000	0.000	0.000
5	C	11	SER	0	-0.011	-0.006	7.945	0.232	0.232	0.000	0.000	0.000	0.000
6	C	12	GLY	0	0.009	-0.005	7.907	0.250	0.250	0.000	0.000	0.000	0.000
7	C	13	ALA	0	-0.105	-0.060	7.100	-0.200	-0.200	0.000	0.000	0.000	0.000
8	C	14	VAL	0	0.015	0.009	9.135	0.063	0.063	0.000	0.000	0.000	0.000
9	C	15	PHE	0	-0.018	-0.021	7.848	0.090	0.090	0.000	0.000	0.000	0.000
10	C	16	THR	0	-0.042	-0.018	12.733	-0.019	-0.019	0.000	0.000	0.000	0.000
11	C	17	PHE	0	0.017	0.013	14.194	0.034	0.034	0.000	0.000	0.000	0.000
12	C	18	GLY	0	0.065	0.037	18.311	-0.015	-0.015	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.899	0.942	20.786	-0.029	-0.029	0.000	0.000	0.000	0.000
14	C	20	SER	0	0.034	0.019	17.773	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	21	LYS	1	0.855	0.918	20.917	-0.037	-0.037	0.000	0.000	0.000	0.000
16	C	22	PHE	0	-0.005	0.008	15.012	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	23	ALA	0	0.023	0.012	18.276	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	24	GLU	-1	-0.947	-0.959	17.888	0.176	0.176	0.000	0.000	0.000	0.000
19	C	25	ASN	0	0.020	0.011	14.801	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	26	ASN	0	-0.109	-0.063	12.943	0.006	0.006	0.000	0.000	0.000	0.000
21	C	27	PRO	0	0.053	0.001	9.333	-0.044	-0.044	0.000	0.000	0.000	0.000
22	C	28	GLY	0	0.036	0.043	12.361	-0.029	-0.029	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.916	0.957	4.276	-0.771	-0.674	-0.001	-0.008	-0.088	0.000
24	C	30	PHE	0	-0.043	-0.010	8.775	0.101	0.101	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.068	0.026	3.144	-0.957	-0.287	0.072	-0.222	-0.520	-0.001
26	C	32	PHE	0	0.030	0.017	9.497	0.130	0.130	0.000	0.000	0.000	0.000
27	C	33	LYS	1	0.926	0.954	7.752	0.785	0.785	0.000	0.000	0.000	0.000
28	C	34	ASN	0	-0.036	-0.019	10.029	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	35	ASP	-1	-0.732	-0.874	11.917	-0.277	-0.277	0.000	0.000	0.000	0.000
30	C	36	VAL	0	-0.011	0.001	12.439	-0.148	-0.148	0.000	0.000	0.000	0.000
31	C	37	PRO	0	-0.002	0.000	13.423	0.078	0.078	0.000	0.000	0.000	0.000
32	C	38	VAL	0	-0.036	-0.017	16.675	-0.026	-0.026	0.000	0.000	0.000	0.000
33	C	39	HIS	0	0.048	0.026	19.996	0.008	0.008	0.000	0.000	0.000	0.000
34	C	40	LEU	0	-0.035	-0.015	17.147	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	41	SER	0	0.053	0.023	21.407	0.009	0.009	0.000	0.000	0.000	0.000
36	C	42	CYS	0	-0.053	-0.029	22.516	0.000	0.000	0.000	0.000	0.000	0.000
37	C	43	GLY	0	0.086	0.063	25.141	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	44	ASP	-1	-0.828	-0.894	27.640	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	45	GLU	-1	-0.926	-0.983	27.364	0.020	0.020	0.000	0.000	0.000	0.000
40	C	46	HIS	0	-0.065	-0.033	24.971	0.013	0.013	0.000	0.000	0.000	0.000
41	C	47	SER	0	0.034	0.019	21.301	-0.006	-0.006	0.000	0.000	0.000	0.000
42	C	48	ALA	0	0.019	0.007	22.547	0.005	0.005	0.000	0.000	0.000	0.000
43	C	49	VAL	0	-0.024	-0.018	16.678	-0.012	-0.012	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.032	0.028	20.079	0.006	0.006	0.000	0.000	0.000	0.000
45	C	51	THR	0	-0.028	-0.032	16.524	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	52	GLY	0	0.034	0.018	18.016	0.030	0.030	0.000	0.000	0.000	0.000
47	C	53	ASN	0	-0.129	-0.062	16.483	0.031	0.031	0.000	0.000	0.000	0.000
48	C	54	ASN	0	-0.038	-0.015	20.094	0.030	0.030	0.000	0.000	0.000	0.000
49	C	55	LYS	1	0.947	0.987	17.764	0.266	0.266	0.000	0.000	0.000	0.000
50	C	56	LEU	0	0.050	0.030	21.205	-0.013	-0.013	0.000	0.000	0.000	0.000
51	C	57	TYR	0	-0.030	-0.024	16.600	0.018	0.018	0.000	0.000	0.000	0.000
52	C	58	MET	0	0.008	0.020	20.190	-0.008	-0.008	0.000	0.000	0.000	0.000
53	C	59	PHE	0	-0.025	-0.022	18.160	0.012	0.012	0.000	0.000	0.000	0.000
54	C	60	GLY	0	0.094	0.054	21.816	-0.008	-0.008	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.057	-0.049	23.863	0.007	0.007	0.000	0.000	0.000	0.000
56	C	62	ASN	0	0.020	-0.014	27.539	-0.015	-0.015	0.000	0.000	0.000	0.000
57	C	63	ASN	0	-0.011	-0.006	29.382	0.002	0.002	0.000	0.000	0.000	0.000
58	C	64	TRP	0	0.014	0.010	32.713	0.001	0.001	0.000	0.000	0.000	0.000
59	C	65	GLY	0	0.034	0.029	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	66	GLN	0	0.081	0.032	29.166	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	67	LEU	0	-0.048	-0.001	24.435	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	68	GLY	0	0.010	0.017	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	69	LEU	0	-0.064	-0.049	24.307	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	70	GLY	0	0.006	0.008	28.317	0.004	0.004	0.000	0.000	0.000	0.000
65	C	71	SER	0	-0.071	-0.032	29.661	0.006	0.006	0.000	0.000	0.000	0.000
66	C	72	LYS	1	0.940	0.962	31.825	-0.008	-0.008	0.000	0.000	0.000	0.000
67	C	73	SER	0	-0.008	0.007	29.585	0.003	0.003	0.000	0.000	0.000	0.000
68	C	74	ALA	0	0.022	0.009	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	75	ILE	0	-0.014	-0.002	22.027	0.004	0.004	0.000	0.000	0.000	0.000
70	C	76	SER	0	0.000	0.005	20.922	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	77	LYS	1	0.973	0.976	16.512	-0.051	-0.051	0.000	0.000	0.000	0.000
72	C	78	PRO	0	-0.001	0.012	14.502	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	79	THR	0	-0.074	-0.034	17.577	0.016	0.016	0.000	0.000	0.000	0.000
74	C	80	CYM	-1	-0.819	-0.877	19.175	-0.139	-0.139	0.000	0.000	0.000	0.000
75	C	81	VAL	0	0.040	0.027	20.851	0.021	0.021	0.000	0.000	0.000	0.000
76	C	82	LYS	1	0.917	0.932	22.532	0.019	0.019	0.000	0.000	0.000	0.000
77	C	83	ALA	0	0.027	0.009	25.695	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	84	LEU	0	0.048	0.026	26.885	0.000	0.000	0.000	0.000	0.000	0.000
79	C	85	LYS	1	0.787	0.883	20.762	0.115	0.115	0.000	0.000	0.000	0.000
80	C	86	PRO	0	-0.040	-0.016	26.322	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	87	GLU	-1	-0.917	-0.938	28.754	-0.088	-0.088	0.000	0.000	0.000	0.000
82	C	88	LYS	1	0.924	0.958	26.187	0.153	0.153	0.000	0.000	0.000	0.000
83	C	89	VAL	0	0.006	0.001	24.825	0.005	0.005	0.000	0.000	0.000	0.000
84	C	90	LYS	1	0.889	0.950	25.245	0.171	0.171	0.000	0.000	0.000	0.000
85	C	91	LEU	0	0.003	0.015	26.050	-0.011	-0.011	0.000	0.000	0.000	0.000
86	C	92	ALA	0	0.000	-0.015	25.646	0.008	0.008	0.000	0.000	0.000	0.000
87	C	93	ALA	0	0.005	0.016	27.489	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	94	CYS	0	-0.090	-0.028	26.684	0.002	0.002	0.000	0.000	0.000	0.000
89	C	95	GLY	0	0.128	0.070	29.249	0.000	0.000	0.000	0.000	0.000	0.000
90	C	96	ARG	1	0.897	0.945	31.211	0.013	0.013	0.000	0.000	0.000	0.000
91	C	97	ASN	0	-0.035	-0.026	32.439	0.001	0.001	0.000	0.000	0.000	0.000
92	C	98	HIS	0	0.010	0.018	33.126	0.005	0.005	0.000	0.000	0.000	0.000
93	C	99	THR	0	-0.017	-0.038	27.822	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.008	0.013	30.977	0.003	0.003	0.000	0.000	0.000	0.000
95	C	101	VAL	0	0.014	-0.006	27.741	-0.008	-0.008	0.000	0.000	0.000	0.000
96	C	102	SER	0	0.024	0.035	29.921	0.005	0.005	0.000	0.000	0.000	0.000
97	C	103	THR	0	-0.007	-0.026	29.588	-0.010	-0.010	0.000	0.000	0.000	0.000
98	C	104	GLU	-1	-0.936	-0.989	29.293	-0.150	-0.150	0.000	0.000	0.000	0.000
99	C	105	GLY	0	-0.043	-0.015	31.655	0.003	0.003	0.000	0.000	0.000	0.000
100	C	106	GLY	0	0.011	0.000	34.463	0.006	0.006	0.000	0.000	0.000	0.000
101	C	107	ASN	0	-0.011	0.028	34.631	0.008	0.008	0.000	0.000	0.000	0.000
102	C	108	VAL	0	0.037	0.007	33.970	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	109	TYR	0	-0.027	-0.017	32.198	0.005	0.005	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.035	0.016	33.531	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	111	THR	0	-0.024	-0.006	30.473	0.004	0.004	0.000	0.000	0.000	0.000
106	C	112	GLY	0	0.004	0.005	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	113	GLY	0	0.047	0.001	34.485	0.002	0.002	0.000	0.000	0.000	0.000
108	C	114	ASN	0	-0.037	-0.049	37.441	-0.006	-0.006	0.000	0.000	0.000	0.000
109	C	115	ASN	0	0.007	0.008	40.574	0.000	0.000	0.000	0.000	0.000	0.000
110	C	116	GLU	-1	-0.878	-0.930	42.535	-0.015	-0.015	0.000	0.000	0.000	0.000
111	C	117	GLY	0	0.041	0.020	43.383	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	118	GLN	0	0.018	-0.004	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	119	LEU	0	-0.052	-0.010	36.124	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	120	GLY	0	-0.036	-0.009	38.917	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	121	LEU	0	-0.016	-0.030	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	122	GLY	0	-0.019	-0.004	42.750	0.001	0.001	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.809	-0.882	43.892	-0.021	-0.021	0.000	0.000	0.000	0.000
118	C	124	THR	0	0.032	-0.001	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	125	GLU	-1	-0.959	-0.956	43.244	-0.010	-0.010	0.000	0.000	0.000	0.000
120	C	126	GLU	-1	-0.907	-0.954	37.947	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	127	ARG	1	0.784	0.881	36.542	0.024	0.024	0.000	0.000	0.000	0.000
122	C	128	ASN	0	0.016	0.000	33.167	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	129	THR	0	-0.022	-0.004	32.069	0.000	0.000	0.000	0.000	0.000	0.000
124	C	130	PHE	0	0.036	0.004	27.754	0.000	0.000	0.000	0.000	0.000	0.000
125	C	131	HIS	0	-0.032	-0.014	33.031	0.002	0.002	0.000	0.000	0.000	0.000
126	C	132	VAL	0	0.001	-0.004	36.529	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	133	ILE	0	0.013	0.010	37.389	0.004	0.004	0.000	0.000	0.000	0.000
128	C	134	SER	0	-0.028	-0.029	39.918	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	135	PHE	0	-0.013	0.005	42.469	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	136	PHE	0	-0.037	-0.009	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	137	THR	0	0.068	0.035	40.368	0.000	0.000	0.000	0.000	0.000	0.000
132	C	138	SER	0	0.008	-0.006	38.523	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	139	GLU	-1	-0.947	-0.975	39.563	-0.064	-0.064	0.000	0.000	0.000	0.000
134	C	140	HIS	0	0.030	0.014	39.644	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	141	LYS	1	0.944	0.986	36.452	0.082	0.082	0.000	0.000	0.000	0.000
136	C	142	ILE	0	0.005	0.008	33.423	0.001	0.001	0.000	0.000	0.000	0.000
137	C	143	LYS	1	0.925	0.964	32.735	0.098	0.098	0.000	0.000	0.000	0.000
138	C	144	GLN	0	0.036	0.005	30.702	-0.007	-0.007	0.000	0.000	0.000	0.000
139	C	145	LEU	0	-0.017	-0.004	30.505	0.007	0.007	0.000	0.000	0.000	0.000
140	C	146	SER	0	0.015	0.001	31.393	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	147	ALA	0	0.013	-0.006	32.479	0.003	0.003	0.000	0.000	0.000	0.000
142	C	148	GLY	0	0.117	0.088	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	149	SER	0	-0.048	-0.046	35.404	0.003	0.003	0.000	0.000	0.000	0.000
144	C	150	ASN	0	-0.011	0.000	37.409	0.001	0.001	0.000	0.000	0.000	0.000
145	C	151	THR	0	0.051	0.042	37.987	0.000	0.000	0.000	0.000	0.000	0.000
146	C	152	SER	0	-0.013	-0.034	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	153	ALA	0	0.031	0.024	36.412	0.002	0.002	0.000	0.000	0.000	0.000
148	C	154	ALA	0	-0.011	-0.009	35.817	-0.005	-0.005	0.000	0.000	0.000	0.000
149	C	155	LEU	0	-0.013	0.012	35.468	0.005	0.005	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.098	-0.052	36.146	-0.006	-0.006	0.000	0.000	0.000	0.000
151	C	157	GLU	-1	-0.910	-0.986	33.690	-0.118	-0.118	0.000	0.000	0.000	0.000
152	C	158	ASP	-1	-0.918	-0.955	37.766	-0.072	-0.072	0.000	0.000	0.000	0.000
153	C	159	GLY	0	0.005	0.018	40.184	0.004	0.004	0.000	0.000	0.000	0.000
154	C	160	ARG	1	0.842	0.926	41.395	0.068	0.068	0.000	0.000	0.000	0.000
155	C	161	LEU	0	0.057	0.029	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	162	PHE	0	-0.017	-0.018	40.766	0.005	0.005	0.000	0.000	0.000	0.000
157	C	163	MET	0	0.008	0.007	39.490	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	164	TRP	0	-0.038	-0.030	37.626	0.000	0.000	0.000	0.000	0.000	0.000
159	C	165	GLY	0	0.030	0.020	41.459	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	166	ASP	-1	-0.784	-0.919	42.546	-0.020	-0.020	0.000	0.000	0.000	0.000
161	C	167	ASN	0	-0.066	-0.052	44.064	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	168	SER	0	-0.009	-0.005	46.342	0.000	0.000	0.000	0.000	0.000	0.000
163	C	169	GLU	-1	-0.863	-0.940	45.639	-0.017	-0.017	0.000	0.000	0.000	0.000
164	C	170	GLY	0	-0.046	-0.020	47.434	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	171	GLN	0	0.098	0.047	41.827	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	172	ILE	0	-0.035	-0.020	41.543	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	173	GLY	0	0.014	0.014	43.870	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	174	LEU	0	-0.037	-0.021	46.595	0.000	0.000	0.000	0.000	0.000	0.000
169	C	175	LYS	1	0.923	0.949	49.272	0.032	0.032	0.000	0.000	0.000	0.000
170	C	176	ASN	0	0.006	-0.011	51.987	0.001	0.001	0.000	0.000	0.000	0.000
171	C	177	VAL	0	-0.040	0.008	50.644	0.002	0.002	0.000	0.000	0.000	0.000
172	C	178	SER	0	0.065	0.042	50.862	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	179	ASN	0	-0.003	-0.005	46.687	0.001	0.001	0.000	0.000	0.000	0.000
174	C	180	VAL	0	-0.028	0.007	45.576	0.000	0.000	0.000	0.000	0.000	0.000
175	C	181	CYS	0	0.010	0.021	44.872	0.000	0.000	0.000	0.000	0.000	0.000
176	C	182	VAL	0	0.010	0.004	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	183	PRO	0	-0.030	-0.008	41.575	0.001	0.001	0.000	0.000	0.000	0.000
178	C	184	GLN	0	-0.001	0.012	44.035	0.001	0.001	0.000	0.000	0.000	0.000
179	C	185	GLN	0	-0.042	-0.025	45.186	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	186	VAL	0	0.004	0.011	44.349	0.003	0.003	0.000	0.000	0.000	0.000
181	C	187	THR	0	-0.023	-0.025	45.488	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.026	0.010	45.859	0.002	0.002	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.031	-0.008	49.304	0.001	0.001	0.000	0.000	0.000	0.000
184	C	190	LYS	1	0.796	0.889	46.221	0.050	0.050	0.000	0.000	0.000	0.000
185	C	191	PRO	0	0.007	0.016	42.911	0.000	0.000	0.000	0.000	0.000	0.000
186	C	192	VAL	0	0.003	0.000	38.916	0.000	0.000	0.000	0.000	0.000	0.000
187	C	193	SER	0	-0.032	-0.033	36.903	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	194	TRP	0	0.031	0.021	29.018	-0.011	-0.011	0.000	0.000	0.000	0.000
189	C	195	ILE	0	-0.008	-0.001	34.630	0.006	0.006	0.000	0.000	0.000	0.000
190	C	196	SER	0	-0.039	-0.007	32.699	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	197	CYS	0	-0.019	-0.020	34.356	0.003	0.003	0.000	0.000	0.000	0.000
192	C	198	GLY	0	0.070	0.042	34.239	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	199	TYR	0	-0.146	-0.117	31.760	0.000	0.000	0.000	0.000	0.000	0.000
194	C	200	TYR	0	0.041	0.000	37.027	0.001	0.001	0.000	0.000	0.000	0.000
195	C	201	HIS	0	-0.014	-0.005	37.376	0.003	0.003	0.000	0.000	0.000	0.000
196	C	202	SER	0	-0.009	-0.007	38.601	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	203	ALA	0	0.017	0.013	38.136	0.002	0.002	0.000	0.000	0.000	0.000
198	C	204	PHE	0	-0.026	-0.023	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	205	VAL	0	0.018	0.021	36.697	0.003	0.003	0.000	0.000	0.000	0.000
200	C	206	THR	0	0.015	-0.016	39.529	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	207	THR	0	-0.001	-0.022	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	208	ASP	-1	-0.901	-0.915	41.576	-0.060	-0.060	0.000	0.000	0.000	0.000
203	C	209	GLY	0	-0.001	0.010	40.737	0.002	0.002	0.000	0.000	0.000	0.000
204	C	210	GLU	-1	-0.781	-0.857	41.791	-0.047	-0.047	0.000	0.000	0.000	0.000
205	C	211	LEU	0	0.016	0.010	38.958	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	212	TYR	0	-0.056	-0.045	42.169	0.005	0.005	0.000	0.000	0.000	0.000
207	C	213	VAL	0	-0.004	-0.005	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	214	PHE	0	-0.040	-0.027	42.033	0.001	0.001	0.000	0.000	0.000	0.000
209	C	215	GLY	0	0.016	0.005	43.173	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	216	GLU	-1	-0.803	-0.900	43.691	-0.017	-0.017	0.000	0.000	0.000	0.000
211	C	217	PRO	0	-0.051	-0.018	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	218	GLU	-1	-0.888	-0.942	45.271	-0.013	-0.013	0.000	0.000	0.000	0.000
213	C	219	ASN	0	-0.045	-0.059	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	220	GLY	0	0.033	0.021	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	221	LYS	1	0.808	0.887	39.979	0.021	0.021	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.051	-0.011	41.029	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	223	GLY	0	0.029	0.018	43.603	-0.002	-0.002	0.000	0.000	0.000	0.000
218	C	224	LEU	0	-0.035	-0.016	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	225	PRO	0	0.044	0.022	47.974	0.002	0.002	0.000	0.000	0.000	0.000
220	C	226	ASN	0	0.075	0.008	51.197	0.000	0.000	0.000	0.000	0.000	0.000
221	C	227	GLN	0	-0.018	-0.006	53.347	0.001	0.001	0.000	0.000	0.000	0.000
222	C	228	LEU	0	-0.003	-0.004	51.422	0.000	0.000	0.000	0.000	0.000	0.000
223	C	229	LEU	0	0.024	0.033	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.007	0.007	51.752	0.000	0.000	0.000	0.000	0.000	0.000
225	C	231	ASN	0	-0.069	-0.036	53.020	0.001	0.001	0.000	0.000	0.000	0.000
226	C	232	HIS	0	-0.018	0.002	48.239	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	233	ARG	1	0.911	0.953	48.114	0.019	0.019	0.000	0.000	0.000	0.000
228	C	234	THR	0	-0.071	-0.047	49.546	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	235	PRO	0	-0.028	-0.003	45.804	0.001	0.001	0.000	0.000	0.000	0.000
230	C	236	GLN	0	-0.025	-0.017	47.036	0.001	0.001	0.000	0.000	0.000	0.000
231	C	237	LEU	0	0.014	0.015	46.106	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	238	VAL	0	0.006	0.000	43.160	0.002	0.002	0.000	0.000	0.000	0.000
233	C	239	SER	0	-0.014	-0.020	45.465	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	240	GLU	-1	-0.973	-0.986	46.610	-0.033	-0.033	0.000	0.000	0.000	0.000
235	C	241	ILE	0	-0.052	-0.010	40.321	0.000	0.000	0.000	0.000	0.000	0.000
236	C	242	PRO	0	-0.041	0.004	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLU	-1	-0.854	-0.904	40.931	-0.054	-0.054	0.000	0.000	0.000	0.000
238	C	244	LYS	1	0.934	0.970	40.974	0.065	0.065	0.000	0.000	0.000	0.000
239	C	245	VAL	0	0.008	-0.014	37.465	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	246	ILE	0	-0.049	-0.030	33.114	-0.003	-0.003	0.000	0.000	0.000	0.000
241	C	247	GLN	0	-0.036	-0.027	28.664	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	248	VAL	0	0.030	0.012	33.677	0.005	0.005	0.000	0.000	0.000	0.000
243	C	249	ALA	0	-0.029	-0.016	30.535	-0.005	-0.005	0.000	0.000	0.000	0.000
244	C	250	CYS	0	-0.022	0.005	32.573	0.005	0.005	0.000	0.000	0.000	0.000
245	C	251	GLY	0	0.054	0.021	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	252	GLY	0	-0.038	-0.031	33.641	0.000	0.000	0.000	0.000	0.000	0.000
247	C	253	GLU	-1	-0.841	-0.903	35.598	-0.018	-0.018	0.000	0.000	0.000	0.000
248	C	254	HIS	0	-0.021	0.001	31.561	0.004	0.004	0.000	0.000	0.000	0.000
249	C	255	THR	0	-0.007	-0.010	35.721	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	256	VAL	0	-0.002	0.002	31.104	0.002	0.002	0.000	0.000	0.000	0.000
251	C	257	VAL	0	0.011	-0.001	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	258	LEU	0	-0.002	0.012	30.093	0.001	0.001	0.000	0.000	0.000	0.000
253	C	259	THR	0	0.077	0.030	33.962	0.000	0.000	0.000	0.000	0.000	0.000
254	C	260	GLU	-1	-0.955	-0.985	34.920	-0.075	-0.075	0.000	0.000	0.000	0.000
255	C	261	ASN	0	-0.032	-0.015	36.507	0.002	0.002	0.000	0.000	0.000	0.000
256	C	262	ALA	0	-0.020	-0.003	35.299	0.001	0.001	0.000	0.000	0.000	0.000
257	C	263	VAL	0	0.022	0.014	31.001	-0.003	-0.003	0.000	0.000	0.000	0.000
258	C	264	TYR	0	-0.053	-0.069	34.449	0.006	0.006	0.000	0.000	0.000	0.000
259	C	265	THR	0	-0.043	-0.040	33.903	-0.002	-0.002	0.000	0.000	0.000	0.000
260	C	266	PHE	0	-0.015	-0.004	36.990	0.001	0.001	0.000	0.000	0.000	0.000
261	C	267	GLY	0	0.034	0.021	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
262	C	268	LEU	0	0.028	-0.003	39.085	0.002	0.002	0.000	0.000	0.000	0.000
263	C	269	GLY	0	0.000	-0.016	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	270	GLN	0	0.031	0.014	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	271	PHE	0	-0.071	-0.042	32.651	0.004	0.004	0.000	0.000	0.000	0.000
266	C	272	GLY	0	0.028	0.019	32.452	0.001	0.001	0.000	0.000	0.000	0.000
267	C	273	GLN	0	0.063	0.009	31.493	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	274	LEU	0	0.013	0.020	32.550	-0.005	-0.005	0.000	0.000	0.000	0.000
269	C	275	GLY	0	-0.035	-0.001	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
270	C	276	LEU	0	0.021	0.006	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
271	C	277	GLY	0	0.030	0.011	35.536	0.001	0.001	0.000	0.000	0.000	0.000
272	C	278	THR	0	-0.046	-0.050	35.418	0.000	0.000	0.000	0.000	0.000	0.000
273	C	279	PHE	0	-0.012	-0.007	37.315	0.002	0.002	0.000	0.000	0.000	0.000
274	C	280	LEU	0	-0.031	0.011	39.542	0.001	0.001	0.000	0.000	0.000	0.000
275	C	281	PHE	0	-0.014	-0.018	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	282	GLU	-1	-0.957	-0.980	40.414	-0.016	-0.016	0.000	0.000	0.000	0.000
277	C	283	THR	0	0.025	0.013	40.979	0.000	0.000	0.000	0.000	0.000	0.000
278	C	284	SER	0	0.056	0.035	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	285	GLU	-1	-0.935	-0.953	45.347	-0.026	-0.026	0.000	0.000	0.000	0.000
280	C	286	PRO	0	0.014	-0.004	41.225	0.000	0.000	0.000	0.000	0.000	0.000
281	C	287	LYS	1	0.861	0.944	40.282	0.028	0.028	0.000	0.000	0.000	0.000
282	C	288	VAL	0	0.037	0.021	37.364	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	289	ILE	0	-0.026	-0.013	32.320	0.003	0.003	0.000	0.000	0.000	0.000
284	C	290	GLU	-1	-0.894	-0.965	35.247	-0.046	-0.046	0.000	0.000	0.000	0.000
285	C	291	ASN	0	-0.092	-0.054	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
286	C	292	ILE	0	0.030	0.015	29.171	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	293	ARG	1	0.933	0.978	32.042	0.047	0.047	0.000	0.000	0.000	0.000
288	C	294	ASP	-1	-0.948	-0.966	32.275	-0.068	-0.068	0.000	0.000	0.000	0.000
289	C	295	GLN	0	-0.049	-0.022	26.860	-0.015	-0.015	0.000	0.000	0.000	0.000
290	C	296	THR	0	0.035	0.027	29.150	0.004	0.004	0.000	0.000	0.000	0.000
291	C	297	ILE	0	-0.040	-0.028	26.983	-0.008	-0.008	0.000	0.000	0.000	0.000
292	C	298	SER	0	-0.055	-0.038	24.223	0.001	0.001	0.000	0.000	0.000	0.000
293	C	299	TYR	0	-0.053	-0.028	24.019	-0.003	-0.003	0.000	0.000	0.000	0.000
294	C	300	ILE	0	0.021	0.029	26.137	0.004	0.004	0.000	0.000	0.000	0.000
295	C	301	SER	0	-0.015	-0.019	24.881	-0.006	-0.006	0.000	0.000	0.000	0.000
296	C	302	CYS	0	-0.013	-0.011	26.885	0.007	0.007	0.000	0.000	0.000	0.000
297	C	303	GLY	0	0.009	0.018	27.980	-0.003	-0.003	0.000	0.000	0.000	0.000
298	C	304	GLU	-1	-0.947	-0.986	28.665	-0.012	-0.012	0.000	0.000	0.000	0.000
299	C	305	ASN	0	0.070	0.036	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
300	C	306	HIS	0	-0.014	-0.018	23.663	0.008	0.008	0.000	0.000	0.000	0.000
301	C	307	THR	0	0.025	0.028	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
302	C	308	ALA	0	-0.007	-0.013	22.783	0.003	0.003	0.000	0.000	0.000	0.000
303	C	309	LEU	0	-0.011	0.003	24.400	-0.004	-0.004	0.000	0.000	0.000	0.000
304	C	310	ILE	0	-0.025	-0.004	20.420	-0.001	-0.001	0.000	0.000	0.000	0.000
305	C	311	THR	0	0.057	0.020	22.614	0.001	0.001	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.808	-0.912	23.561	-0.149	-0.149	0.000	0.000	0.000	0.000
307	C	313	ILE	0	-0.065	-0.023	21.286	-0.015	-0.015	0.000	0.000	0.000	0.000
308	C	314	GLY	0	-0.030	-0.010	18.945	-0.025	-0.025	0.000	0.000	0.000	0.000
309	C	315	LEU	0	0.015	0.017	18.023	-0.009	-0.009	0.000	0.000	0.000	0.000
310	C	316	MET	0	0.001	0.002	17.856	-0.004	-0.004	0.000	0.000	0.000	0.000
311	C	317	TYR	0	0.014	0.009	20.740	0.013	0.013	0.000	0.000	0.000	0.000
312	C	318	THR	0	-0.023	-0.031	21.938	-0.003	-0.003	0.000	0.000	0.000	0.000
313	C	319	PHE	0	-0.010	-0.003	24.669	0.004	0.004	0.000	0.000	0.000	0.000
314	C	320	GLY	0	0.037	0.019	27.897	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	321	ASP	-1	-0.822	-0.929	29.269	0.015	0.015	0.000	0.000	0.000	0.000
316	C	322	GLY	0	0.043	0.026	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
317	C	323	ARG	1	0.941	0.965	25.608	-0.018	-0.018	0.000	0.000	0.000	0.000
318	C	324	HIS	0	-0.054	-0.046	23.890	-0.008	-0.008	0.000	0.000	0.000	0.000
319	C	325	GLY	0	0.103	0.054	21.307	0.010	0.010	0.000	0.000	0.000	0.000
320	C	326	LYS	1	0.802	0.906	20.536	0.001	0.001	0.000	0.000	0.000	0.000
321	C	327	LEU	0	0.030	0.032	22.063	-0.011	-0.011	0.000	0.000	0.000	0.000
322	C	328	GLY	0	-0.005	0.008	18.343	-0.013	-0.013	0.000	0.000	0.000	0.000
323	C	329	LEU	0	-0.032	-0.003	18.125	-0.005	-0.005	0.000	0.000	0.000	0.000
324	C	330	GLY	0	0.013	-0.015	18.512	0.003	0.003	0.000	0.000	0.000	0.000
325	C	331	LEU	0	-0.040	-0.023	15.551	-0.002	-0.002	0.000	0.000	0.000	0.000
326	C	332	GLU	-1	-0.933	-0.965	18.920	0.101	0.101	0.000	0.000	0.000	0.000
327	C	333	ASN	0	-0.039	0.005	22.152	-0.005	-0.005	0.000	0.000	0.000	0.000
328	C	334	PHE	0	-0.017	-0.017	22.711	-0.002	-0.002	0.000	0.000	0.000	0.000
329	C	335	THR	0	-0.067	-0.035	26.120	-0.006	-0.006	0.000	0.000	0.000	0.000
330	C	336	ASN	0	0.047	0.018	27.846	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	337	HIS	0	-0.018	0.001	26.453	0.006	0.006	0.000	0.000	0.000	0.000
332	C	338	PHE	0	0.059	0.023	29.843	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	339	ILE	0	-0.029	0.007	30.332	-0.002	-0.002	0.000	0.000	0.000	0.000
334	C	340	PRO	0	0.011	0.014	28.075	0.003	0.003	0.000	0.000	0.000	0.000
335	C	341	THR	0	-0.026	-0.012	24.184	0.003	0.003	0.000	0.000	0.000	0.000
336	C	342	LEU	0	0.000	0.005	20.657	-0.003	-0.003	0.000	0.000	0.000	0.000
337	C	343	CYS	0	0.013	0.010	17.792	0.010	0.010	0.000	0.000	0.000	0.000
338	C	344	SER	0	0.009	-0.003	17.619	-0.013	-0.013	0.000	0.000	0.000	0.000
339	C	345	ASN	0	0.000	-0.001	13.842	-0.024	-0.024	0.000	0.000	0.000	0.000
340	C	346	PHE	0	-0.028	-0.026	11.397	0.001	0.001	0.000	0.000	0.000	0.000
341	C	347	LEU	0	0.042	0.027	14.203	-0.035	-0.035	0.000	0.000	0.000	0.000
342	C	348	ARG	1	0.884	0.955	7.893	0.274	0.274	0.000	0.000	0.000	0.000
343	C	349	PHE	0	-0.027	-0.022	7.419	-0.075	-0.075	0.000	0.000	0.000	0.000
344	C	350	ILE	0	0.015	0.026	12.711	0.027	0.027	0.000	0.000	0.000	0.000
345	C	351	VAL	0	-0.011	-0.031	14.222	-0.047	-0.047	0.000	0.000	0.000	0.000
346	C	352	LYS	1	0.887	0.951	13.838	0.493	0.493	0.000	0.000	0.000	0.000
347	C	353	LEU	0	0.002	0.007	17.136	0.016	0.016	0.000	0.000	0.000	0.000
348	C	354	VAL	0	0.026	0.004	17.817	-0.002	-0.002	0.000	0.000	0.000	0.000
349	C	355	ALA	0	0.008	0.019	20.257	0.001	0.001	0.000	0.000	0.000	0.000
350	C	356	CYS	0	-0.022	-0.009	21.928	0.008	0.008	0.000	0.000	0.000	0.000
351	C	357	GLY	0	0.066	0.039	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
352	C	358	GLY	0	0.028	0.020	26.332	0.002	0.002	0.000	0.000	0.000	0.000
353	C	359	CYS	0	-0.119	-0.058	26.736	0.007	0.007	0.000	0.000	0.000	0.000
354	C	360	HIS	0	-0.031	-0.023	21.676	0.019	0.019	0.000	0.000	0.000	0.000
355	C	361	MET	0	0.011	0.026	18.964	-0.013	-0.013	0.000	0.000	0.000	0.000
356	C	362	VAL	0	-0.028	-0.018	16.788	0.014	0.014	0.000	0.000	0.000	0.000
357	C	363	VAL	0	0.045	0.024	14.615	-0.014	-0.014	0.000	0.000	0.000	0.000
358	C	364	PHE	0	-0.014	-0.003	11.674	-0.001	-0.001	0.000	0.000	0.000	0.000
359	C	365	ALA	0	0.047	0.021	11.704	0.017	0.017	0.000	0.000	0.000	0.000
360	C	366	ALA	0	0.008	-0.005	9.516	-0.077	-0.077	0.000	0.000	0.000	0.000
361	C	367	PRO	0	-0.053	-0.007	6.166	0.110	0.110	0.000	0.000	0.000	0.000
362	C	368	HIS	0	0.010	0.001	9.412	-0.122	-0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:LEU)