FMO DATABASE

FMODB ID: N1K3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3428489.505992
FMO2-HF: Nuclear repulsion	3328945.030951
FMO2-HF: Total energy	-99544.475042
FMO2-MP2: Total energy	-99842.783016

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.
-3.683	2.257	0.742	-3.225	-3.455	0.011

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 : 0.118 / q_NPA : 0.068

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	0.977	0.975	3.454	-3.826	-0.845	-0.001	-1.854	-1.125	0.008
4	C	12	LYS	1	0.928	0.967	6.201	0.804	0.804	0.000	0.000	0.000	0.000
5	C	13	THR	0	0.005	-0.009	2.298	-0.692	1.131	0.697	-1.113	-1.407	0.003
6	C	14	LYS	1	0.849	0.926	5.434	1.187	1.187	0.000	0.000	0.000	0.000
7	C	15	ILE	0	0.022	0.040	6.823	-0.143	-0.143	0.000	0.000	0.000	0.000
8	C	16	ARG	1	0.846	0.902	8.860	0.336	0.336	0.000	0.000	0.000	0.000
9	C	17	HIS	1	0.896	0.965	12.301	0.118	0.118	0.000	0.000	0.000	0.000
10	C	18	ARG	1	0.779	0.883	15.293	0.056	0.056	0.000	0.000	0.000	0.000
11	C	19	ASN	0	0.010	0.025	19.088	0.009	0.009	0.000	0.000	0.000	0.000
12	C	20	GLU	-1	-0.800	-0.903	21.110	-0.063	-0.063	0.000	0.000	0.000	0.000
13	C	21	LEU	0	0.000	0.008	16.505	0.013	0.013	0.000	0.000	0.000	0.000
14	C	22	ASN	0	-0.062	-0.052	19.280	0.017	0.017	0.000	0.000	0.000	0.000
15	C	23	HIS	0	0.126	0.052	20.423	0.013	0.013	0.000	0.000	0.000	0.000
16	C	24	THR	0	0.073	0.058	20.323	0.012	0.012	0.000	0.000	0.000	0.000
17	C	25	LEU	0	-0.023	-0.009	15.304	0.021	0.021	0.000	0.000	0.000	0.000
18	C	26	ALA	0	-0.021	-0.011	18.764	0.020	0.020	0.000	0.000	0.000	0.000
19	C	27	GLN	0	0.006	-0.023	20.982	0.012	0.012	0.000	0.000	0.000	0.000
20	C	28	LEU	0	-0.020	0.033	17.151	0.011	0.011	0.000	0.000	0.000	0.000
21	C	29	PRO	0	0.067	0.034	20.055	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	30	LEU	0	0.014	0.007	16.957	0.025	0.025	0.000	0.000	0.000	0.000
23	C	31	PRO	0	-0.011	-0.008	16.265	0.032	0.032	0.000	0.000	0.000	0.000
24	C	32	ALA	0	0.101	0.049	15.513	0.058	0.058	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.769	0.894	15.053	-0.073	-0.073	0.000	0.000	0.000	0.000
26	C	34	ARG	1	0.820	0.883	11.966	-0.306	-0.306	0.000	0.000	0.000	0.000
27	C	35	VAL	0	-0.006	0.011	10.869	0.128	0.128	0.000	0.000	0.000	0.000
28	C	36	MET	0	0.047	0.020	11.194	0.134	0.134	0.000	0.000	0.000	0.000
29	C	37	TYR	0	0.013	-0.007	9.070	-0.035	-0.035	0.000	0.000	0.000	0.000
30	C	38	MET	0	-0.008	-0.002	5.001	-0.149	-0.149	0.000	0.000	0.000	0.000
31	C	39	ALA	0	0.050	0.027	6.777	0.426	0.426	0.000	0.000	0.000	0.000
32	C	40	LEU	0	0.005	-0.008	8.476	-0.086	-0.086	0.000	0.000	0.000	0.000
33	C	41	ALA	0	-0.073	-0.040	3.357	-0.613	-0.362	0.019	-0.061	-0.208	0.000
34	C	42	LEU	0	-0.061	-0.024	4.010	-1.131	-0.711	0.002	-0.106	-0.316	0.000
35	C	43	ILE	0	-0.012	0.002	5.557	-0.308	-0.308	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.794	-0.876	7.612	-0.842	-0.842	0.000	0.000	0.000	0.000
37	C	45	SER	0	-0.027	-0.025	8.926	0.124	0.124	0.000	0.000	0.000	0.000
38	C	46	LYS	1	0.715	0.827	11.316	0.574	0.574	0.000	0.000	0.000	0.000
39	C	47	GLU	-1	-0.826	-0.873	12.716	-0.306	-0.306	0.000	0.000	0.000	0.000
40	C	48	PRO	0	0.002	-0.010	14.501	0.015	0.015	0.000	0.000	0.000	0.000
41	C	49	LEU	0	0.063	0.043	12.326	-0.012	-0.012	0.000	0.000	0.000	0.000
42	C	50	GLU	-1	-0.798	-0.892	13.154	-0.074	-0.074	0.000	0.000	0.000	0.000
43	C	51	ARG	1	0.935	0.976	16.904	0.050	0.050	0.000	0.000	0.000	0.000
44	C	52	GLY	0	-0.034	-0.022	19.285	0.022	0.022	0.000	0.000	0.000	0.000
45	C	53	ARG	1	0.763	0.880	9.105	0.023	0.023	0.000	0.000	0.000	0.000
46	C	54	VAL	0	0.032	0.009	14.559	0.028	0.028	0.000	0.000	0.000	0.000
47	C	55	PHE	0	-0.030	-0.015	9.401	0.010	0.010	0.000	0.000	0.000	0.000
48	C	56	LYS	1	0.909	0.969	10.644	-0.489	-0.489	0.000	0.000	0.000	0.000
49	C	57	ILE	0	-0.007	-0.008	9.007	0.270	0.270	0.000	0.000	0.000	0.000
50	C	58	ARG	1	0.955	0.977	8.513	-1.253	-1.253	0.000	0.000	0.000	0.000
51	C	59	ALA	0	-0.002	-0.003	9.996	0.194	0.194	0.000	0.000	0.000	0.000
52	C	60	GLU	-1	-0.880	-0.935	10.032	0.852	0.852	0.000	0.000	0.000	0.000
53	C	61	ASP	-1	-0.810	-0.914	5.757	2.562	2.562	0.000	0.000	0.000	0.000
54	C	62	LEU	0	0.003	-0.017	7.573	-0.113	-0.113	0.000	0.000	0.000	0.000
55	C	63	ALA	0	-0.026	0.001	9.125	-0.193	-0.193	0.000	0.000	0.000	0.000
56	C	64	ALA	0	0.023	0.011	7.966	-0.149	-0.149	0.000	0.000	0.000	0.000
57	C	65	LEU	0	-0.048	-0.031	3.063	-0.655	-0.321	0.026	-0.081	-0.280	0.000
58	C	66	ALA	0	-0.058	-0.036	7.611	-0.257	-0.257	0.000	0.000	0.000	0.000
59	C	67	LYS	1	0.881	0.950	10.742	-0.254	-0.254	0.000	0.000	0.000	0.000
60	C	68	ILE	0	-0.014	0.009	13.128	-0.063	-0.063	0.000	0.000	0.000	0.000
61	C	69	THR	0	0.046	0.011	14.850	0.051	0.051	0.000	0.000	0.000	0.000
62	C	70	PRO	0	0.122	0.035	14.790	0.008	0.008	0.000	0.000	0.000	0.000
63	C	71	SER	0	-0.001	0.015	16.301	0.015	0.015	0.000	0.000	0.000	0.000
64	C	72	LEU	0	-0.012	-0.010	17.219	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	73	ALA	0	0.031	0.027	13.380	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	74	TYR	0	0.041	0.020	15.365	0.023	0.023	0.000	0.000	0.000	0.000
67	C	75	ARG	1	0.955	0.987	17.491	-0.251	-0.251	0.000	0.000	0.000	0.000
68	C	76	GLN	0	0.015	0.004	16.174	0.016	0.016	0.000	0.000	0.000	0.000
69	C	77	LEU	0	0.048	0.034	12.122	-0.020	-0.020	0.000	0.000	0.000	0.000
70	C	78	LYS	1	0.925	0.982	15.845	-0.298	-0.298	0.000	0.000	0.000	0.000
71	C	79	GLU	-1	-0.828	-0.916	19.322	0.197	0.197	0.000	0.000	0.000	0.000
72	C	80	GLY	0	-0.019	-0.012	17.174	-0.028	-0.028	0.000	0.000	0.000	0.000
73	C	81	GLY	0	0.019	0.000	18.001	-0.015	-0.015	0.000	0.000	0.000	0.000
74	C	82	LYS	1	0.874	0.920	18.681	-0.230	-0.230	0.000	0.000	0.000	0.000
75	C	83	LEU	0	-0.017	-0.017	20.689	-0.018	-0.018	0.000	0.000	0.000	0.000
76	C	84	LEU	0	0.000	-0.006	15.353	-0.020	-0.020	0.000	0.000	0.000	0.000
77	C	85	GLY	0	-0.006	0.013	19.905	-0.019	-0.019	0.000	0.000	0.000	0.000
78	C	86	ALA	0	-0.010	0.004	22.389	-0.019	-0.019	0.000	0.000	0.000	0.000
79	C	87	SER	0	-0.062	-0.025	21.323	-0.019	-0.019	0.000	0.000	0.000	0.000
80	C	88	LYS	1	0.872	0.912	23.369	-0.097	-0.097	0.000	0.000	0.000	0.000
81	C	89	ILE	0	-0.045	-0.037	21.768	0.002	0.002	0.000	0.000	0.000	0.000
82	C	90	SER	0	-0.017	0.002	23.978	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	91	LEU	0	-0.020	-0.014	24.858	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	92	ARG	1	0.955	0.972	27.683	0.004	0.004	0.000	0.000	0.000	0.000
85	C	93	GLY	0	0.082	0.012	30.694	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	94	ASP	-1	-0.895	-0.942	32.691	-0.020	-0.020	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.912	-0.960	27.820	-0.033	-0.033	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.073	-0.036	28.799	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	97	ILE	0	-0.013	-0.004	30.805	0.000	0.000	0.000	0.000	0.000	0.000
90	C	98	ALA	0	-0.046	-0.020	28.287	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	99	LEU	0	0.019	0.019	25.000	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	100	ALA	0	0.052	0.026	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	101	LYS	1	0.931	0.983	30.897	0.029	0.029	0.000	0.000	0.000	0.000
94	C	102	GLU	-1	-0.859	-0.916	24.772	-0.068	-0.068	0.000	0.000	0.000	0.000
95	C	103	LEU	0	-0.051	-0.028	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	104	ASN	0	-0.080	-0.020	27.544	0.004	0.004	0.000	0.000	0.000	0.000
97	C	113	SER	0	-0.052	-0.035	36.598	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	114	GLU	-1	-0.943	-0.983	32.732	0.026	0.026	0.000	0.000	0.000	0.000
99	C	115	GLU	-1	-0.934	-0.950	33.688	0.020	0.020	0.000	0.000	0.000	0.000
100	C	116	LEU	0	-0.034	-0.014	28.730	0.000	0.000	0.000	0.000	0.000	0.000
101	C	117	ASP	-1	-0.796	-0.881	26.659	0.074	0.074	0.000	0.000	0.000	0.000
102	C	118	LEU	0	0.007	0.007	26.135	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	119	ASN	0	0.018	0.015	24.036	0.013	0.013	0.000	0.000	0.000	0.000
104	C	120	ILE	0	-0.020	-0.009	17.830	-0.005	-0.005	0.000	0.000	0.000	0.000
105	C	121	ILE	0	-0.060	-0.046	16.875	0.012	0.012	0.000	0.000	0.000	0.000
106	C	122	GLU	-1	-0.787	-0.867	20.636	0.096	0.096	0.000	0.000	0.000	0.000
107	C	123	TRP	0	0.049	0.015	18.011	0.008	0.008	0.000	0.000	0.000	0.000
108	C	124	ILE	0	-0.036	-0.027	17.504	0.035	0.035	0.000	0.000	0.000	0.000
109	C	125	ALA	0	0.029	0.033	18.850	-0.029	-0.029	0.000	0.000	0.000	0.000
110	C	126	TYR	0	-0.014	-0.009	17.048	0.064	0.064	0.000	0.000	0.000	0.000
111	C	127	SER	0	0.032	0.018	18.339	-0.046	-0.046	0.000	0.000	0.000	0.000
112	C	128	PRO	0	-0.090	-0.074	19.972	0.026	0.026	0.000	0.000	0.000	0.000
113	C	129	ASP	-1	-0.847	-0.932	22.224	0.237	0.237	0.000	0.000	0.000	0.000
114	C	130	GLU	-1	-0.891	-0.930	17.792	0.336	0.336	0.000	0.000	0.000	0.000
115	C	131	GLY	0	-0.062	-0.017	16.067	0.051	0.051	0.000	0.000	0.000	0.000
116	C	132	TYR	0	-0.036	-0.042	13.039	0.139	0.139	0.000	0.000	0.000	0.000
117	C	133	LEU	0	-0.045	-0.017	13.763	-0.100	-0.100	0.000	0.000	0.000	0.000
118	C	134	SER	0	-0.005	-0.007	13.711	0.098	0.098	0.000	0.000	0.000	0.000
119	C	135	LEU	0	0.006	0.001	13.652	-0.027	-0.027	0.000	0.000	0.000	0.000
120	C	136	LYS	1	0.865	0.924	15.524	-0.100	-0.100	0.000	0.000	0.000	0.000
121	C	137	PHE	0	0.012	0.001	12.562	0.004	0.004	0.000	0.000	0.000	0.000
122	C	138	THR	0	0.039	0.019	18.136	-0.016	-0.016	0.000	0.000	0.000	0.000
123	C	139	ARG	1	0.987	0.955	20.475	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	140	THR	0	0.014	0.003	22.020	-0.013	-0.013	0.000	0.000	0.000	0.000
125	C	141	ILE	0	-0.021	-0.013	17.640	-0.012	-0.012	0.000	0.000	0.000	0.000
126	C	142	GLU	-1	-0.774	-0.875	17.698	-0.017	-0.017	0.000	0.000	0.000	0.000
127	C	143	PRO	0	0.024	0.021	17.764	-0.025	-0.025	0.000	0.000	0.000	0.000
128	C	144	TYR	0	-0.077	-0.058	18.415	-0.019	-0.019	0.000	0.000	0.000	0.000
129	C	145	ILE	0	-0.103	-0.073	12.141	-0.014	-0.014	0.000	0.000	0.000	0.000
130	C	146	SER	0	0.026	0.015	14.318	0.004	0.004	0.000	0.000	0.000	0.000
131	C	147	SER	0	-0.027	0.016	15.490	0.013	0.013	0.000	0.000	0.000	0.000
132	C	148	LEU	0	0.090	0.045	17.357	-0.028	-0.028	0.000	0.000	0.000	0.000
133	C	149	ILE	0	0.034	-0.002	15.115	0.009	0.009	0.000	0.000	0.000	0.000
134	C	150	GLY	0	-0.068	-0.005	18.642	-0.007	-0.007	0.000	0.000	0.000	0.000
135	C	151	LYS	1	1.016	0.997	22.043	0.130	0.130	0.000	0.000	0.000	0.000
136	C	152	LYS	1	0.977	0.954	20.047	0.221	0.221	0.000	0.000	0.000	0.000
137	C	153	ASN	0	-0.019	-0.013	20.790	-0.012	-0.012	0.000	0.000	0.000	0.000
138	C	154	LYS	1	0.997	1.010	21.989	0.104	0.104	0.000	0.000	0.000	0.000
139	C	155	PHE	0	0.003	0.010	17.190	0.001	0.001	0.000	0.000	0.000	0.000
140	C	156	THR	0	0.034	0.013	15.721	0.006	0.006	0.000	0.000	0.000	0.000
141	C	157	THR	0	-0.043	-0.026	11.815	-0.023	-0.023	0.000	0.000	0.000	0.000
142	C	158	GLN	0	-0.006	-0.016	11.434	0.057	0.057	0.000	0.000	0.000	0.000
143	C	159	LEU	0	0.044	0.024	9.192	-0.139	-0.139	0.000	0.000	0.000	0.000
144	C	160	LEU	0	0.011	0.034	4.075	-0.001	0.130	-0.001	-0.010	-0.119	0.000
145	C	161	THR	0	0.038	0.001	6.645	0.288	0.288	0.000	0.000	0.000	0.000
146	C	162	ALA	0	0.030	0.019	7.921	0.127	0.127	0.000	0.000	0.000	0.000
147	C	163	SER	0	-0.005	-0.021	9.918	0.071	0.071	0.000	0.000	0.000	0.000
148	C	164	LEU	0	0.013	0.022	6.956	0.038	0.038	0.000	0.000	0.000	0.000
149	C	165	ARG	1	0.931	0.975	9.511	0.065	0.065	0.000	0.000	0.000	0.000
150	C	166	LEU	0	-0.011	0.009	13.332	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	167	SER	0	-0.047	-0.033	16.171	-0.008	-0.008	0.000	0.000	0.000	0.000
152	C	168	SER	0	0.054	0.024	18.334	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	169	GLN	0	0.067	0.035	20.442	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	170	TYR	0	0.017	0.010	21.740	-0.008	-0.008	0.000	0.000	0.000	0.000
155	C	171	SER	0	0.016	-0.038	20.050	-0.014	-0.014	0.000	0.000	0.000	0.000
156	C	172	SER	0	-0.030	-0.013	17.081	-0.011	-0.011	0.000	0.000	0.000	0.000
157	C	173	SER	0	0.035	0.023	18.380	-0.020	-0.020	0.000	0.000	0.000	0.000
158	C	174	LEU	0	0.012	0.007	20.909	-0.016	-0.016	0.000	0.000	0.000	0.000
159	C	175	TYR	0	-0.040	-0.041	13.092	-0.023	-0.023	0.000	0.000	0.000	0.000
160	C	176	GLN	0	-0.007	-0.006	17.159	-0.030	-0.030	0.000	0.000	0.000	0.000
161	C	177	LEU	0	-0.010	0.021	18.239	-0.024	-0.024	0.000	0.000	0.000	0.000
162	C	178	ILE	0	0.012	-0.016	20.210	-0.010	-0.010	0.000	0.000	0.000	0.000
163	C	179	ARG	1	0.834	0.888	15.139	0.275	0.275	0.000	0.000	0.000	0.000
164	C	180	LYS	1	0.852	0.919	18.637	0.041	0.041	0.000	0.000	0.000	0.000
165	C	181	HIS	1	0.802	0.919	20.430	0.076	0.076	0.000	0.000	0.000	0.000
166	C	182	TYR	0	0.014	0.014	17.688	0.012	0.012	0.000	0.000	0.000	0.000
167	C	183	SER	0	-0.013	-0.007	20.476	-0.021	-0.021	0.000	0.000	0.000	0.000
168	C	184	ASN	0	0.013	-0.010	22.969	-0.018	-0.018	0.000	0.000	0.000	0.000
169	C	185	PHE	0	-0.027	-0.003	17.149	0.003	0.003	0.000	0.000	0.000	0.000
170	C	186	LYS	1	0.957	0.999	21.812	0.146	0.146	0.000	0.000	0.000	0.000
171	C	187	LYS	1	0.983	0.962	24.593	0.119	0.119	0.000	0.000	0.000	0.000
172	C	188	LYS	1	0.874	0.929	25.165	0.071	0.071	0.000	0.000	0.000	0.000
173	C	189	ASN	0	-0.020	0.006	23.895	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	190	TYR	0	0.020	-0.004	26.535	0.008	0.008	0.000	0.000	0.000	0.000
175	C	191	PHE	0	-0.014	-0.004	25.069	-0.005	-0.005	0.000	0.000	0.000	0.000
176	C	192	ILE	0	0.010	0.004	29.627	0.004	0.004	0.000	0.000	0.000	0.000
177	C	193	ILE	0	-0.004	0.002	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	194	SER	0	0.045	0.024	32.393	0.001	0.001	0.000	0.000	0.000	0.000
179	C	195	VAL	0	0.000	0.000	33.326	0.000	0.000	0.000	0.000	0.000	0.000
180	C	196	ASP	-1	-0.764	-0.878	33.210	0.001	0.001	0.000	0.000	0.000	0.000
181	C	197	GLU	-1	-0.849	-0.916	30.371	-0.019	-0.019	0.000	0.000	0.000	0.000
182	C	198	LEU	0	-0.046	-0.027	27.587	0.000	0.000	0.000	0.000	0.000	0.000
183	C	199	LYS	1	0.844	0.912	28.683	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	200	GLU	-1	-0.833	-0.892	29.663	0.008	0.008	0.000	0.000	0.000	0.000
185	C	201	GLU	-1	-0.878	-0.947	24.907	-0.030	-0.030	0.000	0.000	0.000	0.000
186	C	202	LEU	0	-0.137	-0.078	24.475	0.004	0.004	0.000	0.000	0.000	0.000
187	C	203	ILE	0	-0.009	0.002	24.786	0.010	0.010	0.000	0.000	0.000	0.000
188	C	204	ALA	0	-0.050	-0.028	27.575	0.007	0.007	0.000	0.000	0.000	0.000
189	C	205	TYR	0	-0.009	-0.030	29.229	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	206	THR	0	-0.037	-0.010	31.557	0.008	0.008	0.000	0.000	0.000	0.000
191	C	207	PHE	0	0.028	0.014	32.063	-0.004	-0.004	0.000	0.000	0.000	0.000
192	C	208	ASP	-1	-0.849	-0.946	36.711	0.044	0.044	0.000	0.000	0.000	0.000
193	C	209	LYS	1	0.877	0.947	39.014	-0.033	-0.033	0.000	0.000	0.000	0.000
194	C	210	ASP	-1	-0.900	-0.942	41.352	0.023	0.023	0.000	0.000	0.000	0.000
195	C	211	GLY	0	-0.016	0.004	40.414	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	212	ASN	0	-0.058	-0.037	38.868	0.001	0.001	0.000	0.000	0.000	0.000
197	C	213	ILE	0	-0.008	0.002	35.284	0.003	0.003	0.000	0.000	0.000	0.000
198	C	214	GLU	-1	-0.858	-0.915	36.483	0.028	0.028	0.000	0.000	0.000	0.000
199	C	215	TYR	0	-0.102	-0.089	34.052	0.003	0.003	0.000	0.000	0.000	0.000
200	C	216	LYS	1	0.901	0.964	29.411	-0.048	-0.048	0.000	0.000	0.000	0.000
201	C	217	TYR	0	-0.042	-0.022	31.132	0.002	0.002	0.000	0.000	0.000	0.000
202	C	218	PRO	0	0.028	0.016	36.143	-0.004	-0.004	0.000	0.000	0.000	0.000
203	C	219	ASP	-1	-0.878	-0.929	39.332	0.010	0.010	0.000	0.000	0.000	0.000
204	C	220	PHE	0	0.074	0.013	34.749	0.001	0.001	0.000	0.000	0.000	0.000
205	C	221	PRO	0	0.000	-0.003	36.934	0.000	0.000	0.000	0.000	0.000	0.000
206	C	222	ILE	0	0.043	0.026	36.844	0.001	0.001	0.000	0.000	0.000	0.000
207	C	223	PHE	0	0.044	0.023	30.653	0.002	0.002	0.000	0.000	0.000	0.000
208	C	224	LYS	1	0.867	0.935	32.628	0.012	0.012	0.000	0.000	0.000	0.000
209	C	225	ARG	1	0.912	0.953	32.263	-0.020	-0.020	0.000	0.000	0.000	0.000
210	C	226	ASP	-1	-0.813	-0.891	32.055	0.029	0.029	0.000	0.000	0.000	0.000
211	C	227	VAL	0	0.000	0.005	27.698	0.005	0.005	0.000	0.000	0.000	0.000
212	C	228	LEU	0	-0.019	0.000	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	229	ASN	0	0.015	0.003	27.687	-0.007	-0.007	0.000	0.000	0.000	0.000
214	C	230	LYS	1	0.853	0.930	27.053	-0.037	-0.037	0.000	0.000	0.000	0.000
215	C	231	ALA	0	0.013	0.014	24.031	0.001	0.001	0.000	0.000	0.000	0.000
216	C	232	ILE	0	0.010	-0.010	23.356	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	233	ALA	0	-0.048	-0.033	23.850	-0.007	-0.007	0.000	0.000	0.000	0.000
218	C	234	GLU	-1	-0.792	-0.864	19.734	0.059	0.059	0.000	0.000	0.000	0.000
219	C	235	ILE	0	-0.001	-0.009	18.870	-0.004	-0.004	0.000	0.000	0.000	0.000
220	C	236	LYS	1	0.940	0.980	19.091	0.032	0.032	0.000	0.000	0.000	0.000
221	C	237	LYS	1	0.932	0.994	20.491	-0.049	-0.049	0.000	0.000	0.000	0.000
222	C	238	LYS	1	0.744	0.869	15.933	-0.085	-0.085	0.000	0.000	0.000	0.000
223	C	239	THR	0	-0.091	-0.058	14.741	-0.017	-0.017	0.000	0.000	0.000	0.000
224	C	240	GLU	-1	-0.670	-0.782	13.949	-0.304	-0.304	0.000	0.000	0.000	0.000
225	C	241	ILE	0	-0.042	-0.019	16.142	0.002	0.002	0.000	0.000	0.000	0.000
226	C	242	SER	0	0.084	0.062	19.299	0.024	0.024	0.000	0.000	0.000	0.000
227	C	243	PHE	0	-0.045	-0.022	21.957	0.017	0.017	0.000	0.000	0.000	0.000
228	C	244	VAL	0	0.024	0.001	23.037	-0.007	-0.007	0.000	0.000	0.000	0.000
229	C	245	GLY	0	-0.013	0.004	26.065	0.009	0.009	0.000	0.000	0.000	0.000
230	C	246	PHE	0	-0.011	-0.017	29.463	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	247	THR	0	-0.023	-0.002	31.859	0.003	0.003	0.000	0.000	0.000	0.000
232	C	248	VAL	0	0.028	0.011	35.490	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	249	HIS	0	-0.021	-0.026	36.345	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	250	GLU	-1	-0.913	-0.972	38.360	-0.025	-0.025	0.000	0.000	0.000	0.000
235	C	251	LYS	1	0.911	0.934	41.547	0.023	0.023	0.000	0.000	0.000	0.000
236	C	252	GLU	-1	-0.892	-0.917	43.074	-0.011	-0.011	0.000	0.000	0.000	0.000
237	C	253	GLY	0	0.041	0.018	45.109	0.002	0.002	0.000	0.000	0.000	0.000
238	C	254	ARG	1	0.895	0.944	46.319	0.009	0.009	0.000	0.000	0.000	0.000
239	C	255	LYS	1	0.999	1.006	43.074	0.000	0.000	0.000	0.000	0.000	0.000
240	C	256	ILE	0	0.020	0.012	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	257	SER	0	0.090	0.045	39.770	0.001	0.001	0.000	0.000	0.000	0.000
242	C	258	LYS	1	0.926	0.962	36.195	0.026	0.026	0.000	0.000	0.000	0.000
243	C	259	LEU	0	-0.031	0.009	32.518	0.001	0.001	0.000	0.000	0.000	0.000
244	C	260	LYS	1	0.966	0.984	32.665	0.046	0.046	0.000	0.000	0.000	0.000
245	C	261	PHE	0	0.019	0.012	27.193	0.003	0.003	0.000	0.000	0.000	0.000
246	C	262	GLU	-1	-0.855	-0.917	28.398	-0.080	-0.080	0.000	0.000	0.000	0.000
247	C	263	PHE	0	0.025	-0.016	21.208	0.006	0.006	0.000	0.000	0.000	0.000
248	C	264	VAL	0	-0.039	-0.010	23.848	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	265	VAL	0	-0.025	-0.028	18.391	0.009	0.009	0.000	0.000	0.000	0.000
250	C	266	ASP	-1	-0.863	-0.928	18.132	-0.150	-0.150	0.000	0.000	0.000	0.000
251	C	267	GLU	-1	-0.950	-0.984	15.243	-0.434	-0.434	0.000	0.000	0.000	0.000
252	C	268	ASP	-1	-0.962	-0.971	14.279	-0.251	-0.251	0.000	0.000	0.000	0.000

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