FMO DATABASE

FMODB ID: 82RJY

Calculation Name: 2NRA-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRA

Chain ID: C

ChEMBL ID:

UniProt ID: P03067

Base Structure: X-ray

Registration Date: 2023-06-19

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3427756.798632
FMO2-HF: Nuclear repulsion	3328214.977764
FMO2-HF: Total energy	-99541.820869
FMO2-MP2: Total energy	-99840.329103

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:9:VAL)

Summations of interaction energy for fragment #1(C:9: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.
-6.871	-1.758	0.578	-2.573	-3.117	0.008

Interaction energy analysis for fragmet #1(C:9:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.035

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	11	LYS	1	0.991	0.979	3.860	-0.368	1.310	-0.005	-0.983	-0.689	0.006
4	C	12	LYS	1	0.973	0.997	6.798	-0.179	-0.179	0.000	0.000	0.000	0.000
5	C	13	THR	0	-0.019	-0.035	2.342	-1.155	0.928	0.554	-1.215	-1.421	0.002
6	C	14	LYS	1	0.920	0.961	5.294	0.392	0.476	-0.001	-0.004	-0.079	0.000
7	C	15	ILE	0	0.032	0.036	6.734	-0.294	-0.294	0.000	0.000	0.000	0.000
8	C	16	ARG	1	0.901	0.942	8.823	0.423	0.423	0.000	0.000	0.000	0.000
9	C	17	HIS	1	0.896	0.970	12.282	-0.074	-0.074	0.000	0.000	0.000	0.000
10	C	18	ARG	1	0.981	1.001	15.296	0.166	0.166	0.000	0.000	0.000	0.000
11	C	19	ASN	0	0.031	0.033	19.090	0.029	0.029	0.000	0.000	0.000	0.000
12	C	20	GLU	-1	-0.848	-0.917	21.088	-0.051	-0.051	0.000	0.000	0.000	0.000
13	C	21	LEU	0	0.003	0.010	16.647	0.008	0.008	0.000	0.000	0.000	0.000
14	C	22	ASN	0	-0.051	-0.046	19.264	0.014	0.014	0.000	0.000	0.000	0.000
15	C	23	HIS	0	0.117	0.078	20.396	0.021	0.021	0.000	0.000	0.000	0.000
16	C	24	THR	0	0.078	0.050	20.383	0.008	0.008	0.000	0.000	0.000	0.000
17	C	25	LEU	0	-0.037	-0.022	15.233	0.021	0.021	0.000	0.000	0.000	0.000
18	C	26	ALA	0	-0.033	-0.018	18.843	0.033	0.033	0.000	0.000	0.000	0.000
19	C	27	GLN	0	0.016	-0.018	21.239	0.006	0.006	0.000	0.000	0.000	0.000
20	C	28	LEU	0	-0.057	0.013	16.969	0.005	0.005	0.000	0.000	0.000	0.000
21	C	29	PRO	0	0.103	0.042	20.327	0.033	0.033	0.000	0.000	0.000	0.000
22	C	30	LEU	0	-0.015	0.011	17.402	0.018	0.018	0.000	0.000	0.000	0.000
23	C	31	PRO	0	-0.018	0.000	16.570	0.056	0.056	0.000	0.000	0.000	0.000
24	C	32	ALA	0	0.108	0.051	15.493	0.041	0.041	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.795	0.922	14.892	-0.238	-0.238	0.000	0.000	0.000	0.000
26	C	34	ARG	1	0.863	0.923	12.256	-0.616	-0.616	0.000	0.000	0.000	0.000
27	C	35	VAL	0	-0.013	0.010	10.857	0.104	0.104	0.000	0.000	0.000	0.000
28	C	36	MET	0	0.066	0.027	10.698	-0.045	-0.045	0.000	0.000	0.000	0.000
29	C	37	TYR	0	-0.005	-0.014	9.319	-0.069	-0.069	0.000	0.000	0.000	0.000
30	C	38	MET	0	-0.028	-0.008	4.993	0.023	0.023	0.000	0.000	0.000	0.000
31	C	39	ALA	0	0.053	0.024	6.179	-0.430	-0.430	0.000	0.000	0.000	0.000
32	C	40	LEU	0	0.000	-0.009	8.177	-0.273	-0.273	0.000	0.000	0.000	0.000
33	C	41	ALA	0	-0.067	-0.031	3.377	-0.330	-0.065	0.018	-0.067	-0.216	0.000
34	C	42	LEU	0	-0.071	-0.028	3.928	-2.063	-1.599	0.002	-0.122	-0.344	-0.001
35	C	43	ILE	0	-0.018	-0.003	5.519	0.109	0.109	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.812	-0.897	7.588	-0.975	-0.975	0.000	0.000	0.000	0.000
37	C	45	SER	0	-0.051	-0.042	8.913	0.226	0.226	0.000	0.000	0.000	0.000
38	C	46	LYS	1	0.740	0.863	11.296	0.845	0.845	0.000	0.000	0.000	0.000
39	C	47	GLU	-1	-0.809	-0.878	12.394	-0.538	-0.538	0.000	0.000	0.000	0.000
40	C	48	PRO	0	0.006	-0.002	14.483	0.001	0.001	0.000	0.000	0.000	0.000
41	C	49	LEU	0	0.049	0.034	12.565	-0.090	-0.090	0.000	0.000	0.000	0.000
42	C	50	GLU	-1	-0.910	-0.968	14.064	-0.566	-0.566	0.000	0.000	0.000	0.000
43	C	51	ARG	1	0.926	0.973	16.899	0.305	0.305	0.000	0.000	0.000	0.000
44	C	52	GLY	0	-0.037	-0.022	19.259	0.025	0.025	0.000	0.000	0.000	0.000
45	C	53	ARG	1	0.903	0.970	8.910	0.994	0.994	0.000	0.000	0.000	0.000
46	C	54	VAL	0	0.034	0.010	14.227	0.026	0.026	0.000	0.000	0.000	0.000
47	C	55	PHE	0	-0.052	-0.025	9.128	-0.114	-0.114	0.000	0.000	0.000	0.000
48	C	56	LYS	1	0.930	0.970	10.675	0.290	0.290	0.000	0.000	0.000	0.000
49	C	57	ILE	0	-0.010	-0.008	8.317	-0.076	-0.076	0.000	0.000	0.000	0.000
50	C	58	ARG	1	1.030	1.009	8.558	-0.077	-0.077	0.000	0.000	0.000	0.000
51	C	59	ALA	0	-0.001	0.004	9.619	0.231	0.231	0.000	0.000	0.000	0.000
52	C	60	GLU	-1	-0.910	-0.961	10.229	0.652	0.652	0.000	0.000	0.000	0.000
53	C	61	ASP	-1	-0.840	-0.923	5.645	1.146	1.146	0.000	0.000	0.000	0.000
54	C	62	LEU	0	-0.001	-0.009	7.628	0.495	0.495	0.000	0.000	0.000	0.000
55	C	63	ALA	0	-0.023	0.001	9.309	0.101	0.101	0.000	0.000	0.000	0.000
56	C	64	ALA	0	0.026	0.015	7.955	-0.026	-0.026	0.000	0.000	0.000	0.000
57	C	65	LEU	0	-0.048	-0.029	3.864	-0.617	-0.233	0.010	-0.157	-0.238	0.001
58	C	66	ALA	0	-0.057	-0.041	8.345	-0.194	-0.194	0.000	0.000	0.000	0.000
59	C	67	LYS	1	0.868	0.948	11.640	-1.036	-1.036	0.000	0.000	0.000	0.000
60	C	68	ILE	0	-0.020	0.002	13.724	-0.151	-0.151	0.000	0.000	0.000	0.000
61	C	69	THR	0	0.042	0.008	15.058	0.039	0.039	0.000	0.000	0.000	0.000
62	C	70	PRO	0	0.119	0.035	14.918	0.000	0.000	0.000	0.000	0.000	0.000
63	C	71	SER	0	0.011	0.016	16.324	-0.015	-0.015	0.000	0.000	0.000	0.000
64	C	72	LEU	0	-0.004	-0.004	17.886	-0.026	-0.026	0.000	0.000	0.000	0.000
65	C	73	ALA	0	0.029	0.025	13.480	-0.020	-0.020	0.000	0.000	0.000	0.000
66	C	74	TYR	0	0.041	0.023	15.457	-0.010	-0.010	0.000	0.000	0.000	0.000
67	C	75	ARG	1	0.967	0.991	17.244	-0.292	-0.292	0.000	0.000	0.000	0.000
68	C	76	GLN	0	-0.011	-0.019	16.101	0.031	0.031	0.000	0.000	0.000	0.000
69	C	77	LEU	0	0.031	0.024	12.210	-0.022	-0.022	0.000	0.000	0.000	0.000
70	C	78	LYS	1	0.929	0.982	15.468	-0.167	-0.167	0.000	0.000	0.000	0.000
71	C	79	GLU	-1	-0.938	-0.993	18.781	0.127	0.127	0.000	0.000	0.000	0.000
72	C	80	GLY	0	0.002	0.001	16.905	-0.018	-0.018	0.000	0.000	0.000	0.000
73	C	81	GLY	0	0.015	-0.007	17.321	-0.027	-0.027	0.000	0.000	0.000	0.000
74	C	82	LYS	1	0.978	0.986	18.027	-0.129	-0.129	0.000	0.000	0.000	0.000
75	C	83	LEU	0	0.000	-0.004	20.428	-0.015	-0.015	0.000	0.000	0.000	0.000
76	C	84	LEU	0	-0.026	-0.018	14.968	-0.012	-0.012	0.000	0.000	0.000	0.000
77	C	85	GLY	0	-0.007	0.015	19.372	-0.021	-0.021	0.000	0.000	0.000	0.000
78	C	86	ALA	0	-0.010	0.000	21.626	-0.013	-0.013	0.000	0.000	0.000	0.000
79	C	87	SER	0	-0.075	-0.041	20.885	0.001	0.001	0.000	0.000	0.000	0.000
80	C	88	LYS	1	0.947	0.967	22.913	-0.021	-0.021	0.000	0.000	0.000	0.000
81	C	89	ILE	0	-0.066	-0.042	21.837	0.013	0.013	0.000	0.000	0.000	0.000
82	C	90	SER	0	-0.052	-0.034	23.901	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	91	LEU	0	0.007	-0.009	25.636	0.000	0.000	0.000	0.000	0.000	0.000
84	C	92	ARG	1	0.960	0.985	27.844	-0.028	-0.028	0.000	0.000	0.000	0.000
85	C	93	GLY	0	0.084	0.009	30.693	0.002	0.002	0.000	0.000	0.000	0.000
86	C	94	ASP	-1	-0.894	-0.943	32.706	-0.022	-0.022	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.919	-0.967	27.832	-0.029	-0.029	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.065	-0.029	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
89	C	97	ILE	0	-0.023	-0.003	30.840	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	98	ALA	0	-0.057	-0.023	28.180	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	99	LEU	0	0.042	0.029	24.659	-0.005	-0.005	0.000	0.000	0.000	0.000
92	C	100	ALA	0	0.008	0.003	27.923	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	101	LYS	1	0.915	0.971	30.862	0.055	0.055	0.000	0.000	0.000	0.000
94	C	102	GLU	-1	-0.980	-0.999	24.761	-0.120	-0.120	0.000	0.000	0.000	0.000
95	C	103	LEU	0	-0.051	-0.031	24.232	-0.012	-0.012	0.000	0.000	0.000	0.000
96	C	104	ASN	0	-0.040	0.010	27.512	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	113	SER	0	-0.085	-0.059	36.582	0.001	0.001	0.000	0.000	0.000	0.000
98	C	114	GLU	-1	-0.929	-0.972	33.144	-0.076	-0.076	0.000	0.000	0.000	0.000
99	C	115	GLU	-1	-0.921	-0.941	33.472	-0.060	-0.060	0.000	0.000	0.000	0.000
100	C	116	LEU	0	-0.023	-0.012	28.530	-0.006	-0.006	0.000	0.000	0.000	0.000
101	C	117	ASP	-1	-0.840	-0.898	26.351	-0.058	-0.058	0.000	0.000	0.000	0.000
102	C	118	LEU	0	0.010	0.006	25.978	-0.009	-0.009	0.000	0.000	0.000	0.000
103	C	119	ASN	0	0.042	0.022	23.416	0.026	0.026	0.000	0.000	0.000	0.000
104	C	120	ILE	0	-0.026	-0.011	17.461	-0.015	-0.015	0.000	0.000	0.000	0.000
105	C	121	ILE	0	-0.066	-0.052	16.692	-0.027	-0.027	0.000	0.000	0.000	0.000
106	C	122	GLU	-1	-0.897	-0.943	20.017	-0.108	-0.108	0.000	0.000	0.000	0.000
107	C	123	TRP	0	0.018	0.005	18.153	0.003	0.003	0.000	0.000	0.000	0.000
108	C	124	ILE	0	-0.027	-0.017	16.872	-0.011	-0.011	0.000	0.000	0.000	0.000
109	C	125	ALA	0	0.022	0.028	18.142	0.012	0.012	0.000	0.000	0.000	0.000
110	C	126	TYR	0	-0.021	-0.013	16.230	0.008	0.008	0.000	0.000	0.000	0.000
111	C	127	SER	0	0.039	0.020	17.694	-0.032	-0.032	0.000	0.000	0.000	0.000
112	C	128	PRO	0	-0.110	-0.091	19.652	0.023	0.023	0.000	0.000	0.000	0.000
113	C	129	ASP	-1	-0.835	-0.936	21.831	0.111	0.111	0.000	0.000	0.000	0.000
114	C	130	GLU	-1	-0.856	-0.892	17.960	0.050	0.050	0.000	0.000	0.000	0.000
115	C	131	GLY	0	-0.082	-0.023	16.013	0.007	0.007	0.000	0.000	0.000	0.000
116	C	132	TYR	0	-0.075	-0.066	12.676	0.058	0.058	0.000	0.000	0.000	0.000
117	C	133	LEU	0	-0.029	-0.004	13.170	-0.009	-0.009	0.000	0.000	0.000	0.000
118	C	134	SER	0	-0.005	-0.013	13.215	-0.057	-0.057	0.000	0.000	0.000	0.000
119	C	135	LEU	0	0.009	0.008	12.457	0.045	0.045	0.000	0.000	0.000	0.000
120	C	136	LYS	1	0.990	0.995	15.095	0.119	0.119	0.000	0.000	0.000	0.000
121	C	137	PHE	0	0.011	0.004	12.365	0.038	0.038	0.000	0.000	0.000	0.000
122	C	138	THR	0	0.051	0.027	17.822	-0.019	-0.019	0.000	0.000	0.000	0.000
123	C	139	ARG	1	1.021	0.978	20.437	0.173	0.173	0.000	0.000	0.000	0.000
124	C	140	THR	0	0.034	0.010	21.984	-0.013	-0.013	0.000	0.000	0.000	0.000
125	C	141	ILE	0	-0.008	-0.005	17.300	0.002	0.002	0.000	0.000	0.000	0.000
126	C	142	GLU	-1	-0.850	-0.922	17.662	-0.284	-0.284	0.000	0.000	0.000	0.000
127	C	143	PRO	0	0.039	0.038	17.731	-0.032	-0.032	0.000	0.000	0.000	0.000
128	C	144	TYR	0	-0.066	-0.059	18.379	0.010	0.010	0.000	0.000	0.000	0.000
129	C	145	ILE	0	-0.126	-0.085	11.789	0.010	0.010	0.000	0.000	0.000	0.000
130	C	146	SER	0	0.021	0.010	14.288	-0.050	-0.050	0.000	0.000	0.000	0.000
131	C	147	SER	0	-0.042	0.004	15.476	0.036	0.036	0.000	0.000	0.000	0.000
132	C	148	LEU	0	0.057	0.030	17.335	0.000	0.000	0.000	0.000	0.000	0.000
133	C	149	ILE	0	0.036	-0.008	14.526	0.026	0.026	0.000	0.000	0.000	0.000
134	C	150	GLY	0	-0.063	-0.003	18.632	0.020	0.020	0.000	0.000	0.000	0.000
135	C	151	LYS	1	1.017	0.993	22.032	0.079	0.079	0.000	0.000	0.000	0.000
136	C	152	LYS	1	0.954	0.939	20.013	0.057	0.057	0.000	0.000	0.000	0.000
137	C	153	ASN	0	-0.027	-0.015	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
138	C	154	LYS	1	1.006	1.011	21.973	0.097	0.097	0.000	0.000	0.000	0.000
139	C	155	PHE	0	-0.042	-0.002	17.179	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	156	THR	0	0.035	0.003	15.978	0.029	0.029	0.000	0.000	0.000	0.000
141	C	157	THR	0	-0.021	-0.017	11.703	-0.050	-0.050	0.000	0.000	0.000	0.000
142	C	158	GLN	0	-0.005	-0.017	11.725	-0.033	-0.033	0.000	0.000	0.000	0.000
143	C	159	LEU	0	0.048	0.034	9.228	-0.043	-0.043	0.000	0.000	0.000	0.000
144	C	160	LEU	0	0.022	0.026	4.434	-0.220	-0.065	0.000	-0.025	-0.130	0.000
145	C	161	THR	0	0.011	-0.006	7.609	-0.116	-0.116	0.000	0.000	0.000	0.000
146	C	162	ALA	0	0.054	0.024	8.905	-0.162	-0.162	0.000	0.000	0.000	0.000
147	C	163	SER	0	-0.016	-0.015	10.390	-0.149	-0.149	0.000	0.000	0.000	0.000
148	C	164	LEU	0	0.007	0.011	7.433	-0.127	-0.127	0.000	0.000	0.000	0.000
149	C	165	ARG	1	0.925	0.967	10.908	-1.317	-1.317	0.000	0.000	0.000	0.000
150	C	166	LEU	0	-0.013	0.009	14.288	-0.102	-0.102	0.000	0.000	0.000	0.000
151	C	167	SER	0	-0.079	-0.069	17.090	-0.048	-0.048	0.000	0.000	0.000	0.000
152	C	168	SER	0	0.070	0.034	19.203	-0.039	-0.039	0.000	0.000	0.000	0.000
153	C	169	GLN	0	0.063	0.031	21.241	0.022	0.022	0.000	0.000	0.000	0.000
154	C	170	TYR	0	0.039	0.021	22.357	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	171	SER	0	0.006	-0.025	20.306	-0.014	-0.014	0.000	0.000	0.000	0.000
156	C	172	SER	0	-0.032	-0.010	17.922	0.026	0.026	0.000	0.000	0.000	0.000
157	C	173	SER	0	0.042	0.028	18.986	0.001	0.001	0.000	0.000	0.000	0.000
158	C	174	LEU	0	0.007	0.009	21.305	-0.018	-0.018	0.000	0.000	0.000	0.000
159	C	175	TYR	0	-0.068	-0.086	13.568	0.002	0.002	0.000	0.000	0.000	0.000
160	C	176	GLN	0	0.010	0.003	16.993	-0.008	-0.008	0.000	0.000	0.000	0.000
161	C	177	LEU	0	0.003	0.017	18.388	-0.030	-0.030	0.000	0.000	0.000	0.000
162	C	178	ILE	0	-0.004	-0.019	20.452	-0.023	-0.023	0.000	0.000	0.000	0.000
163	C	179	ARG	1	0.839	0.904	14.266	-0.208	-0.208	0.000	0.000	0.000	0.000
164	C	180	LYS	1	0.941	0.974	18.584	-0.055	-0.055	0.000	0.000	0.000	0.000
165	C	181	HIS	1	0.805	0.916	20.350	-0.077	-0.077	0.000	0.000	0.000	0.000
166	C	182	TYR	0	0.003	0.011	17.164	-0.005	-0.005	0.000	0.000	0.000	0.000
167	C	183	SER	0	-0.030	-0.010	20.378	-0.016	-0.016	0.000	0.000	0.000	0.000
168	C	184	ASN	0	0.030	-0.006	22.874	-0.027	-0.027	0.000	0.000	0.000	0.000
169	C	185	PHE	0	-0.011	0.005	17.097	-0.015	-0.015	0.000	0.000	0.000	0.000
170	C	186	LYS	1	0.952	0.997	21.695	0.011	0.011	0.000	0.000	0.000	0.000
171	C	187	LYS	1	0.981	0.960	24.460	-0.063	-0.063	0.000	0.000	0.000	0.000
172	C	188	LYS	1	0.904	0.958	25.146	-0.062	-0.062	0.000	0.000	0.000	0.000
173	C	189	ASN	0	-0.004	0.016	24.034	-0.021	-0.021	0.000	0.000	0.000	0.000
174	C	190	TYR	0	0.023	-0.001	26.454	0.009	0.009	0.000	0.000	0.000	0.000
175	C	191	PHE	0	-0.032	-0.013	25.632	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	192	ILE	0	0.015	0.007	29.568	0.007	0.007	0.000	0.000	0.000	0.000
177	C	193	ILE	0	-0.001	0.002	28.920	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	194	SER	0	-0.024	0.001	32.436	0.001	0.001	0.000	0.000	0.000	0.000
179	C	195	VAL	0	0.034	0.007	33.480	0.004	0.004	0.000	0.000	0.000	0.000
180	C	196	ASP	-1	-0.852	-0.939	33.490	0.061	0.061	0.000	0.000	0.000	0.000
181	C	197	GLU	-1	-0.825	-0.902	29.950	0.046	0.046	0.000	0.000	0.000	0.000
182	C	198	LEU	0	-0.070	-0.036	27.888	0.007	0.007	0.000	0.000	0.000	0.000
183	C	199	LYS	1	0.874	0.926	28.952	-0.066	-0.066	0.000	0.000	0.000	0.000
184	C	200	GLU	-1	-0.849	-0.922	29.979	0.053	0.053	0.000	0.000	0.000	0.000
185	C	201	GLU	-1	-0.982	-1.003	24.992	0.074	0.074	0.000	0.000	0.000	0.000
186	C	202	LEU	0	-0.157	-0.090	24.906	0.016	0.016	0.000	0.000	0.000	0.000
187	C	203	ILE	0	-0.022	-0.006	25.158	0.014	0.014	0.000	0.000	0.000	0.000
188	C	204	ALA	0	-0.078	-0.031	27.942	0.006	0.006	0.000	0.000	0.000	0.000
189	C	205	TYR	0	-0.016	-0.028	29.349	-0.005	-0.005	0.000	0.000	0.000	0.000
190	C	206	THR	0	-0.078	-0.030	31.995	0.009	0.009	0.000	0.000	0.000	0.000
191	C	207	PHE	0	0.032	0.019	31.800	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	208	ASP	-1	-0.861	-0.953	36.945	0.052	0.052	0.000	0.000	0.000	0.000
193	C	209	LYS	1	0.921	0.977	39.149	-0.035	-0.035	0.000	0.000	0.000	0.000
194	C	210	ASP	-1	-0.913	-0.954	41.689	0.034	0.034	0.000	0.000	0.000	0.000
195	C	211	GLY	0	-0.024	-0.005	40.449	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	212	ASN	0	-0.040	-0.030	38.991	0.004	0.004	0.000	0.000	0.000	0.000
197	C	213	ILE	0	-0.023	-0.001	35.416	0.003	0.003	0.000	0.000	0.000	0.000
198	C	214	GLU	-1	-0.853	-0.912	36.820	0.053	0.053	0.000	0.000	0.000	0.000
199	C	215	TYR	0	-0.037	-0.032	33.943	0.008	0.008	0.000	0.000	0.000	0.000
200	C	216	LYS	1	0.975	0.977	30.583	-0.109	-0.109	0.000	0.000	0.000	0.000
201	C	217	TYR	0	-0.056	-0.021	32.121	0.005	0.005	0.000	0.000	0.000	0.000
202	C	218	PRO	0	0.028	0.020	36.774	0.000	0.000	0.000	0.000	0.000	0.000
203	C	219	ASP	-1	-0.840	-0.910	39.883	0.068	0.068	0.000	0.000	0.000	0.000
204	C	220	PHE	0	0.057	0.008	35.606	0.006	0.006	0.000	0.000	0.000	0.000
205	C	221	PRO	0	-0.009	-0.010	37.572	0.006	0.006	0.000	0.000	0.000	0.000
206	C	222	ILE	0	0.050	0.030	37.774	0.007	0.007	0.000	0.000	0.000	0.000
207	C	223	PHE	0	0.040	0.019	30.959	0.008	0.008	0.000	0.000	0.000	0.000
208	C	224	LYS	1	0.889	0.945	33.329	-0.082	-0.082	0.000	0.000	0.000	0.000
209	C	225	ARG	1	0.868	0.902	33.003	-0.095	-0.095	0.000	0.000	0.000	0.000
210	C	226	ASP	-1	-0.845	-0.893	32.947	0.128	0.128	0.000	0.000	0.000	0.000
211	C	227	VAL	0	-0.023	-0.010	28.344	0.012	0.012	0.000	0.000	0.000	0.000
212	C	228	LEU	0	-0.021	-0.001	28.599	0.014	0.014	0.000	0.000	0.000	0.000
213	C	229	ASN	0	0.033	0.014	28.405	0.010	0.010	0.000	0.000	0.000	0.000
214	C	230	LYS	1	0.950	0.990	27.901	-0.151	-0.151	0.000	0.000	0.000	0.000
215	C	231	ALA	0	0.012	0.011	24.856	0.019	0.019	0.000	0.000	0.000	0.000
216	C	232	ILE	0	0.004	-0.005	24.184	0.022	0.022	0.000	0.000	0.000	0.000
217	C	233	ALA	0	-0.052	-0.034	24.653	0.013	0.013	0.000	0.000	0.000	0.000
218	C	234	GLU	-1	-0.771	-0.880	20.489	0.385	0.385	0.000	0.000	0.000	0.000
219	C	235	ILE	0	0.015	0.000	19.597	0.040	0.040	0.000	0.000	0.000	0.000
220	C	236	LYS	1	0.940	0.998	19.940	-0.143	-0.143	0.000	0.000	0.000	0.000
221	C	237	LYS	1	0.914	0.988	21.470	-0.326	-0.326	0.000	0.000	0.000	0.000
222	C	238	LYS	1	0.761	0.874	16.899	-0.452	-0.452	0.000	0.000	0.000	0.000
223	C	239	THR	0	-0.095	-0.073	15.553	0.082	0.082	0.000	0.000	0.000	0.000
224	C	240	GLU	-1	-0.659	-0.786	13.889	0.335	0.335	0.000	0.000	0.000	0.000
225	C	241	ILE	0	-0.048	-0.011	16.685	-0.051	-0.051	0.000	0.000	0.000	0.000
226	C	242	SER	0	0.096	0.066	19.764	0.001	0.001	0.000	0.000	0.000	0.000
227	C	243	PHE	0	-0.055	-0.028	22.501	-0.006	-0.006	0.000	0.000	0.000	0.000
228	C	244	VAL	0	0.023	-0.004	23.682	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	245	GLY	0	-0.029	-0.001	26.546	0.003	0.003	0.000	0.000	0.000	0.000
230	C	246	PHE	0	-0.015	-0.021	29.830	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	247	THR	0	-0.017	-0.001	32.245	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	248	VAL	0	0.020	0.011	35.777	0.000	0.000	0.000	0.000	0.000	0.000
233	C	249	HIS	0	-0.028	-0.029	36.537	0.001	0.001	0.000	0.000	0.000	0.000
234	C	250	GLU	-1	-0.922	-0.971	38.517	0.028	0.028	0.000	0.000	0.000	0.000
235	C	251	LYS	1	0.906	0.931	41.671	-0.028	-0.028	0.000	0.000	0.000	0.000
236	C	252	GLU	-1	-0.874	-0.900	43.279	0.037	0.037	0.000	0.000	0.000	0.000
237	C	253	GLY	0	0.041	0.010	45.310	0.000	0.000	0.000	0.000	0.000	0.000
238	C	254	ARG	1	0.885	0.943	46.861	-0.042	-0.042	0.000	0.000	0.000	0.000
239	C	255	LYS	1	0.994	1.001	43.369	-0.042	-0.042	0.000	0.000	0.000	0.000
240	C	256	ILE	0	0.036	0.016	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	257	SER	0	0.078	0.038	39.987	0.003	0.003	0.000	0.000	0.000	0.000
242	C	258	LYS	1	0.963	0.976	36.356	-0.031	-0.031	0.000	0.000	0.000	0.000
243	C	259	LEU	0	-0.023	0.016	32.759	0.001	0.001	0.000	0.000	0.000	0.000
244	C	260	LYS	1	0.975	0.988	32.796	-0.054	-0.054	0.000	0.000	0.000	0.000
245	C	261	PHE	0	0.007	0.010	27.799	0.006	0.006	0.000	0.000	0.000	0.000
246	C	262	GLU	-1	-0.875	-0.945	28.486	0.064	0.064	0.000	0.000	0.000	0.000
247	C	263	PHE	0	0.007	-0.026	21.649	0.012	0.012	0.000	0.000	0.000	0.000
248	C	264	VAL	0	-0.046	-0.012	23.970	-0.018	-0.018	0.000	0.000	0.000	0.000
249	C	265	VAL	0	-0.046	-0.036	18.596	0.019	0.019	0.000	0.000	0.000	0.000
250	C	266	ASP	-1	-0.875	-0.934	18.507	0.190	0.190	0.000	0.000	0.000	0.000
251	C	267	GLU	-1	-0.954	-0.977	16.015	0.117	0.117	0.000	0.000	0.000	0.000
252	C	268	ASP	-1	-0.978	-0.983	14.015	0.205	0.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:VAL)