FMO DATABASE

FMODB ID: J3NM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3434554.15536
FMO2-HF: Nuclear repulsion	3335008.045415
FMO2-HF: Total energy	-99546.109945
FMO2-MP2: Total energy	-99844.282486

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.
-3.651	2.337	0.416	-2.977	-3.425	0.009

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 : 0.127 / q_NPA : 0.074

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	0.966	0.969	3.816	-3.085	-0.484	-0.007	-1.570	-1.024	0.008
4	C	12	LYS	1	0.860	0.915	6.581	0.535	0.535	0.000	0.000	0.000	0.000
5	C	13	THR	0	0.001	-0.021	2.936	-0.428	1.244	0.053	-0.882	-0.842	0.003
6	C	14	LYS	1	0.844	0.913	6.154	0.980	0.980	0.000	0.000	0.000	0.000
7	C	15	ILE	0	0.026	0.037	6.681	-0.177	-0.177	0.000	0.000	0.000	0.000
8	C	16	ARG	1	0.795	0.879	8.972	0.452	0.452	0.000	0.000	0.000	0.000
9	C	17	HIS	1	0.863	0.934	12.488	0.193	0.193	0.000	0.000	0.000	0.000
10	C	18	ARG	1	0.778	0.854	15.249	0.097	0.097	0.000	0.000	0.000	0.000
11	C	19	ASN	0	-0.020	0.004	18.944	0.001	0.001	0.000	0.000	0.000	0.000
12	C	20	GLU	-1	-0.801	-0.896	21.224	-0.105	-0.105	0.000	0.000	0.000	0.000
13	C	21	LEU	0	0.029	0.028	16.525	0.012	0.012	0.000	0.000	0.000	0.000
14	C	22	ASN	0	-0.050	-0.048	19.256	0.011	0.011	0.000	0.000	0.000	0.000
15	C	23	HIS	0	0.096	0.055	20.332	0.010	0.010	0.000	0.000	0.000	0.000
16	C	24	THR	0	0.076	0.061	20.265	0.014	0.014	0.000	0.000	0.000	0.000
17	C	25	LEU	0	-0.036	-0.020	15.182	0.018	0.018	0.000	0.000	0.000	0.000
18	C	26	ALA	0	-0.011	-0.004	18.520	0.018	0.018	0.000	0.000	0.000	0.000
19	C	27	GLN	0	0.022	-0.006	20.758	0.019	0.019	0.000	0.000	0.000	0.000
20	C	28	LEU	0	-0.007	0.027	16.711	0.013	0.013	0.000	0.000	0.000	0.000
21	C	29	PRO	0	0.051	0.036	19.693	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	30	LEU	0	0.012	0.005	16.548	0.024	0.024	0.000	0.000	0.000	0.000
23	C	31	PRO	0	-0.012	-0.014	16.020	0.023	0.023	0.000	0.000	0.000	0.000
24	C	32	ALA	0	0.091	0.040	15.034	0.057	0.057	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.776	0.893	14.579	-0.046	-0.046	0.000	0.000	0.000	0.000
26	C	34	ARG	1	0.816	0.887	11.675	-0.291	-0.291	0.000	0.000	0.000	0.000
27	C	35	VAL	0	0.018	0.012	10.314	0.104	0.104	0.000	0.000	0.000	0.000
28	C	36	MET	0	0.041	0.035	10.861	0.094	0.094	0.000	0.000	0.000	0.000
29	C	37	TYR	0	-0.011	-0.027	8.989	-0.049	-0.049	0.000	0.000	0.000	0.000
30	C	38	MET	0	-0.029	-0.019	4.682	-0.370	-0.306	-0.001	-0.002	-0.061	0.000
31	C	39	ALA	0	0.033	0.022	6.572	0.407	0.407	0.000	0.000	0.000	0.000
32	C	40	LEU	0	0.012	-0.006	8.496	-0.112	-0.112	0.000	0.000	0.000	0.000
33	C	41	ALA	0	-0.072	-0.037	3.134	-0.611	-0.338	0.030	-0.066	-0.238	0.000
34	C	42	LEU	0	-0.030	-0.003	3.652	-1.647	-0.964	0.011	-0.232	-0.462	-0.001
35	C	43	ILE	0	-0.004	0.002	5.584	-0.017	-0.017	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.784	-0.875	7.848	-0.857	-0.857	0.000	0.000	0.000	0.000
37	C	45	SER	0	-0.023	-0.023	9.297	0.142	0.142	0.000	0.000	0.000	0.000
38	C	46	LYS	1	0.723	0.842	11.778	0.576	0.576	0.000	0.000	0.000	0.000
39	C	47	GLU	-1	-0.837	-0.891	13.093	-0.309	-0.309	0.000	0.000	0.000	0.000
40	C	48	PRO	0	-0.016	-0.008	14.735	0.011	0.011	0.000	0.000	0.000	0.000
41	C	49	LEU	0	0.040	0.024	12.066	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	50	GLU	-1	-0.788	-0.893	12.794	-0.132	-0.132	0.000	0.000	0.000	0.000
43	C	51	ARG	1	0.905	0.969	16.827	0.087	0.087	0.000	0.000	0.000	0.000
44	C	52	GLY	0	-0.021	-0.011	19.231	0.019	0.019	0.000	0.000	0.000	0.000
45	C	53	ARG	1	0.766	0.874	8.937	0.148	0.148	0.000	0.000	0.000	0.000
46	C	54	VAL	0	0.023	0.010	14.579	0.022	0.022	0.000	0.000	0.000	0.000
47	C	55	PHE	0	-0.024	-0.016	9.201	-0.010	-0.010	0.000	0.000	0.000	0.000
48	C	56	LYS	1	0.909	0.968	10.659	-0.484	-0.484	0.000	0.000	0.000	0.000
49	C	57	ILE	0	-0.004	-0.003	8.140	0.270	0.270	0.000	0.000	0.000	0.000
50	C	58	ARG	1	0.921	0.953	8.243	-1.440	-1.440	0.000	0.000	0.000	0.000
51	C	59	ALA	0	0.003	-0.009	9.596	0.201	0.201	0.000	0.000	0.000	0.000
52	C	60	GLU	-1	-0.865	-0.919	9.862	0.888	0.888	0.000	0.000	0.000	0.000
53	C	61	ASP	-1	-0.835	-0.926	5.389	3.076	3.076	0.000	0.000	0.000	0.000
54	C	62	LEU	0	0.003	-0.013	7.023	-0.227	-0.227	0.000	0.000	0.000	0.000
55	C	63	ALA	0	-0.026	-0.008	8.637	-0.233	-0.233	0.000	0.000	0.000	0.000
56	C	64	ALA	0	0.023	0.019	7.523	-0.179	-0.179	0.000	0.000	0.000	0.000
57	C	65	LEU	0	-0.032	-0.023	2.490	-0.978	-0.444	0.330	-0.207	-0.656	-0.001
58	C	66	ALA	0	-0.008	0.005	7.028	-0.309	-0.309	0.000	0.000	0.000	0.000
59	C	67	LYS	1	0.893	0.954	10.228	-0.279	-0.279	0.000	0.000	0.000	0.000
60	C	68	ILE	0	-0.034	-0.006	12.709	-0.066	-0.066	0.000	0.000	0.000	0.000
61	C	69	THR	0	0.069	0.029	14.257	0.059	0.059	0.000	0.000	0.000	0.000
62	C	70	PRO	0	0.097	0.029	14.478	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	71	SER	0	0.023	0.023	16.069	0.012	0.012	0.000	0.000	0.000	0.000
64	C	72	LEU	0	-0.024	-0.012	16.951	-0.012	-0.012	0.000	0.000	0.000	0.000
65	C	73	ALA	0	0.031	0.014	12.777	-0.008	-0.008	0.000	0.000	0.000	0.000
66	C	74	TYR	0	0.036	0.015	14.763	0.021	0.021	0.000	0.000	0.000	0.000
67	C	75	ARG	1	0.948	0.985	16.699	-0.262	-0.262	0.000	0.000	0.000	0.000
68	C	76	GLN	0	0.012	0.004	15.540	0.000	0.000	0.000	0.000	0.000	0.000
69	C	77	LEU	0	0.044	0.028	11.267	-0.029	-0.029	0.000	0.000	0.000	0.000
70	C	78	LYS	1	0.903	0.972	15.285	-0.324	-0.324	0.000	0.000	0.000	0.000
71	C	79	GLU	-1	-0.818	-0.896	18.927	0.185	0.185	0.000	0.000	0.000	0.000
72	C	80	GLY	0	-0.012	-0.017	16.589	-0.028	-0.028	0.000	0.000	0.000	0.000
73	C	81	GLY	0	0.032	0.008	17.587	-0.017	-0.017	0.000	0.000	0.000	0.000
74	C	82	LYS	1	0.846	0.910	18.249	-0.229	-0.229	0.000	0.000	0.000	0.000
75	C	83	LEU	0	-0.006	-0.005	20.057	-0.023	-0.023	0.000	0.000	0.000	0.000
76	C	84	LEU	0	-0.005	0.001	14.774	-0.023	-0.023	0.000	0.000	0.000	0.000
77	C	85	GLY	0	0.011	0.015	19.423	-0.020	-0.020	0.000	0.000	0.000	0.000
78	C	86	ALA	0	-0.004	0.001	22.235	-0.019	-0.019	0.000	0.000	0.000	0.000
79	C	87	SER	0	-0.072	-0.038	20.987	-0.019	-0.019	0.000	0.000	0.000	0.000
80	C	88	LYS	1	0.867	0.915	23.129	-0.078	-0.078	0.000	0.000	0.000	0.000
81	C	89	ILE	0	-0.019	-0.017	21.621	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	90	SER	0	-0.012	-0.001	23.867	0.001	0.001	0.000	0.000	0.000	0.000
83	C	91	LEU	0	-0.042	-0.018	24.558	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	92	ARG	1	0.874	0.929	27.651	0.032	0.032	0.000	0.000	0.000	0.000
85	C	93	GLY	0	0.109	0.035	30.700	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	94	ASP	-1	-0.903	-0.943	32.246	-0.039	-0.039	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.880	-0.944	27.682	-0.051	-0.051	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.023	-0.018	28.934	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	97	ILE	0	-0.005	0.006	30.642	0.000	0.000	0.000	0.000	0.000	0.000
90	C	98	ALA	0	-0.041	-0.016	28.690	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	99	LEU	0	0.021	0.017	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	100	ALA	0	0.036	0.004	27.847	0.000	0.000	0.000	0.000	0.000	0.000
93	C	101	LYS	1	0.898	0.963	30.732	0.046	0.046	0.000	0.000	0.000	0.000
94	C	102	GLU	-1	-0.863	-0.913	25.050	-0.098	-0.098	0.000	0.000	0.000	0.000
95	C	103	LEU	0	-0.053	-0.022	24.239	-0.004	-0.004	0.000	0.000	0.000	0.000
96	C	104	ASN	0	-0.054	-0.011	27.635	0.006	0.006	0.000	0.000	0.000	0.000
97	C	113	SER	0	-0.072	-0.055	36.954	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	114	GLU	-1	-0.910	-0.942	32.262	0.012	0.012	0.000	0.000	0.000	0.000
99	C	115	GLU	-1	-0.925	-0.963	33.673	0.007	0.007	0.000	0.000	0.000	0.000
100	C	116	LEU	0	-0.048	-0.024	28.635	0.000	0.000	0.000	0.000	0.000	0.000
101	C	117	ASP	-1	-0.758	-0.864	25.914	0.048	0.048	0.000	0.000	0.000	0.000
102	C	118	LEU	0	0.001	0.006	26.064	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	119	ASN	0	-0.030	-0.023	23.787	0.013	0.013	0.000	0.000	0.000	0.000
104	C	120	ILE	0	-0.025	0.000	17.738	-0.009	-0.009	0.000	0.000	0.000	0.000
105	C	121	ILE	0	-0.052	-0.036	16.505	0.006	0.006	0.000	0.000	0.000	0.000
106	C	122	GLU	-1	-0.790	-0.867	20.193	0.068	0.068	0.000	0.000	0.000	0.000
107	C	123	TRP	0	0.038	0.007	17.717	0.011	0.011	0.000	0.000	0.000	0.000
108	C	124	ILE	0	-0.041	-0.028	16.533	0.029	0.029	0.000	0.000	0.000	0.000
109	C	125	ALA	0	0.014	0.023	18.507	-0.027	-0.027	0.000	0.000	0.000	0.000
110	C	126	TYR	0	0.002	-0.012	16.642	0.072	0.072	0.000	0.000	0.000	0.000
111	C	127	SER	0	0.054	0.028	17.765	-0.051	-0.051	0.000	0.000	0.000	0.000
112	C	128	PRO	0	-0.091	-0.053	19.447	0.032	0.032	0.000	0.000	0.000	0.000
113	C	129	ASP	-1	-0.823	-0.920	21.749	0.255	0.255	0.000	0.000	0.000	0.000
114	C	130	GLU	-1	-0.869	-0.905	17.152	0.365	0.365	0.000	0.000	0.000	0.000
115	C	131	GLY	0	-0.054	-0.023	15.863	0.064	0.064	0.000	0.000	0.000	0.000
116	C	132	TYR	0	-0.072	-0.078	12.513	0.149	0.149	0.000	0.000	0.000	0.000
117	C	133	LEU	0	-0.024	-0.002	13.390	-0.114	-0.114	0.000	0.000	0.000	0.000
118	C	134	SER	0	0.008	-0.007	13.259	0.115	0.115	0.000	0.000	0.000	0.000
119	C	135	LEU	0	-0.005	0.005	13.112	-0.039	-0.039	0.000	0.000	0.000	0.000
120	C	136	LYS	1	0.871	0.920	15.211	-0.070	-0.070	0.000	0.000	0.000	0.000
121	C	137	PHE	0	0.013	-0.005	12.198	0.002	0.002	0.000	0.000	0.000	0.000
122	C	138	THR	0	0.019	0.010	17.761	-0.012	-0.012	0.000	0.000	0.000	0.000
123	C	139	ARG	1	0.949	0.930	20.177	0.015	0.015	0.000	0.000	0.000	0.000
124	C	140	THR	0	-0.007	-0.012	22.111	-0.015	-0.015	0.000	0.000	0.000	0.000
125	C	141	ILE	0	-0.005	-0.009	17.261	-0.012	-0.012	0.000	0.000	0.000	0.000
126	C	142	GLU	-1	-0.787	-0.878	17.672	-0.062	-0.062	0.000	0.000	0.000	0.000
127	C	143	PRO	0	0.040	0.019	18.095	-0.030	-0.030	0.000	0.000	0.000	0.000
128	C	144	TYR	0	-0.020	-0.011	18.383	-0.018	-0.018	0.000	0.000	0.000	0.000
129	C	145	ILE	0	-0.094	-0.059	13.124	-0.033	-0.033	0.000	0.000	0.000	0.000
130	C	146	SER	0	0.048	0.026	14.130	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	147	SER	0	-0.023	0.023	15.701	0.028	0.028	0.000	0.000	0.000	0.000
132	C	148	LEU	0	0.122	0.057	17.182	-0.040	-0.040	0.000	0.000	0.000	0.000
133	C	149	ILE	0	0.018	0.001	15.917	0.004	0.004	0.000	0.000	0.000	0.000
134	C	150	GLY	0	-0.042	-0.015	18.863	-0.008	-0.008	0.000	0.000	0.000	0.000
135	C	151	LYS	1	1.015	1.006	22.179	0.145	0.145	0.000	0.000	0.000	0.000
136	C	152	LYS	1	0.948	0.958	20.122	0.237	0.237	0.000	0.000	0.000	0.000
137	C	153	ASN	0	0.004	-0.007	21.206	-0.017	-0.017	0.000	0.000	0.000	0.000
138	C	154	LYS	1	0.995	1.003	22.243	0.125	0.125	0.000	0.000	0.000	0.000
139	C	155	PHE	0	0.016	0.020	17.342	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	156	THR	0	0.022	0.014	15.699	0.015	0.015	0.000	0.000	0.000	0.000
141	C	157	THR	0	-0.030	-0.027	12.228	-0.034	-0.034	0.000	0.000	0.000	0.000
142	C	158	GLN	0	0.002	0.003	11.412	0.060	0.060	0.000	0.000	0.000	0.000
143	C	159	LEU	0	0.045	0.025	9.469	-0.142	-0.142	0.000	0.000	0.000	0.000
144	C	160	LEU	0	0.017	0.038	4.019	0.004	0.165	0.000	-0.018	-0.142	0.000
145	C	161	THR	0	0.030	-0.015	6.754	0.321	0.321	0.000	0.000	0.000	0.000
146	C	162	ALA	0	-0.008	-0.004	7.899	0.149	0.149	0.000	0.000	0.000	0.000
147	C	163	SER	0	0.008	-0.018	9.980	0.080	0.080	0.000	0.000	0.000	0.000
148	C	164	LEU	0	-0.005	0.023	6.621	0.057	0.057	0.000	0.000	0.000	0.000
149	C	165	ARG	1	0.926	0.961	9.753	0.133	0.133	0.000	0.000	0.000	0.000
150	C	166	LEU	0	-0.005	0.003	13.228	0.017	0.017	0.000	0.000	0.000	0.000
151	C	167	SER	0	-0.051	-0.023	15.734	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	168	SER	0	0.074	0.042	17.601	0.004	0.004	0.000	0.000	0.000	0.000
153	C	169	GLN	0	0.067	0.043	19.849	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	170	TYR	0	0.030	0.024	21.508	-0.012	-0.012	0.000	0.000	0.000	0.000
155	C	171	SER	0	0.004	-0.044	20.014	-0.015	-0.015	0.000	0.000	0.000	0.000
156	C	172	SER	0	-0.028	-0.031	16.813	-0.016	-0.016	0.000	0.000	0.000	0.000
157	C	173	SER	0	0.005	0.005	18.159	-0.025	-0.025	0.000	0.000	0.000	0.000
158	C	174	LEU	0	0.002	-0.001	20.686	-0.016	-0.016	0.000	0.000	0.000	0.000
159	C	175	TYR	0	-0.040	-0.041	13.407	-0.024	-0.024	0.000	0.000	0.000	0.000
160	C	176	GLN	0	-0.011	-0.012	17.149	-0.036	-0.036	0.000	0.000	0.000	0.000
161	C	177	LEU	0	-0.033	0.000	18.320	-0.019	-0.019	0.000	0.000	0.000	0.000
162	C	178	ILE	0	0.012	-0.011	20.441	-0.006	-0.006	0.000	0.000	0.000	0.000
163	C	179	ARG	1	0.820	0.878	15.496	0.306	0.306	0.000	0.000	0.000	0.000
164	C	180	LYS	1	0.780	0.893	18.926	0.064	0.064	0.000	0.000	0.000	0.000
165	C	181	HIS	1	0.847	0.920	21.019	0.115	0.115	0.000	0.000	0.000	0.000
166	C	182	TYR	0	-0.014	-0.009	18.095	0.015	0.015	0.000	0.000	0.000	0.000
167	C	183	SER	0	-0.019	-0.012	21.121	-0.021	-0.021	0.000	0.000	0.000	0.000
168	C	184	ASN	0	0.024	0.014	23.809	-0.014	-0.014	0.000	0.000	0.000	0.000
169	C	185	PHE	0	-0.036	-0.015	17.589	0.002	0.002	0.000	0.000	0.000	0.000
170	C	186	LYS	1	0.945	0.965	22.280	0.164	0.164	0.000	0.000	0.000	0.000
171	C	187	LYS	1	0.984	0.987	24.925	0.121	0.121	0.000	0.000	0.000	0.000
172	C	188	LYS	1	0.877	0.932	25.510	0.078	0.078	0.000	0.000	0.000	0.000
173	C	189	ASN	0	-0.027	-0.008	24.121	-0.012	-0.012	0.000	0.000	0.000	0.000
174	C	190	TYR	0	0.006	-0.001	26.697	0.008	0.008	0.000	0.000	0.000	0.000
175	C	191	PHE	0	0.003	0.005	25.367	-0.007	-0.007	0.000	0.000	0.000	0.000
176	C	192	ILE	0	0.019	0.004	29.852	0.004	0.004	0.000	0.000	0.000	0.000
177	C	193	ILE	0	-0.009	0.003	28.764	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	194	SER	0	0.062	0.025	32.485	0.003	0.003	0.000	0.000	0.000	0.000
179	C	195	VAL	0	-0.032	-0.024	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	196	ASP	-1	-0.790	-0.896	33.486	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	197	GLU	-1	-0.858	-0.924	30.331	-0.037	-0.037	0.000	0.000	0.000	0.000
182	C	198	LEU	0	-0.047	-0.032	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	199	LYS	1	0.830	0.911	28.544	0.009	0.009	0.000	0.000	0.000	0.000
184	C	200	GLU	-1	-0.796	-0.875	29.379	-0.008	-0.008	0.000	0.000	0.000	0.000
185	C	201	GLU	-1	-0.840	-0.920	25.091	-0.066	-0.066	0.000	0.000	0.000	0.000
186	C	202	LEU	0	-0.100	-0.058	24.234	0.001	0.001	0.000	0.000	0.000	0.000
187	C	203	ILE	0	0.008	0.014	24.405	0.009	0.009	0.000	0.000	0.000	0.000
188	C	204	ALA	0	-0.052	-0.019	27.214	0.008	0.008	0.000	0.000	0.000	0.000
189	C	205	TYR	0	-0.006	-0.002	28.735	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	206	THR	0	-0.032	-0.019	31.338	0.007	0.007	0.000	0.000	0.000	0.000
191	C	207	PHE	0	0.022	0.019	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
192	C	208	ASP	-1	-0.877	-0.951	36.457	0.035	0.035	0.000	0.000	0.000	0.000
193	C	209	LYS	1	0.870	0.938	38.989	-0.024	-0.024	0.000	0.000	0.000	0.000
194	C	210	ASP	-1	-0.840	-0.905	40.617	0.013	0.013	0.000	0.000	0.000	0.000
195	C	211	GLY	0	0.007	0.007	39.619	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	212	ASN	0	-0.109	-0.057	39.455	-0.004	-0.004	0.000	0.000	0.000	0.000
197	C	213	ILE	0	0.001	0.007	35.178	0.003	0.003	0.000	0.000	0.000	0.000
198	C	214	GLU	-1	-0.887	-0.937	36.607	0.018	0.018	0.000	0.000	0.000	0.000
199	C	215	TYR	0	-0.079	-0.085	34.172	0.002	0.002	0.000	0.000	0.000	0.000
200	C	216	LYS	1	0.875	0.931	29.059	-0.030	-0.030	0.000	0.000	0.000	0.000
201	C	217	TYR	0	-0.016	-0.014	30.899	0.002	0.002	0.000	0.000	0.000	0.000
202	C	218	PRO	0	0.051	0.027	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
203	C	219	ASP	-1	-0.838	-0.912	39.406	0.000	0.000	0.000	0.000	0.000	0.000
204	C	220	PHE	0	0.032	-0.002	34.558	0.000	0.000	0.000	0.000	0.000	0.000
205	C	221	PRO	0	0.009	-0.005	36.937	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	222	ILE	0	0.025	0.022	36.339	0.000	0.000	0.000	0.000	0.000	0.000
207	C	223	PHE	0	0.025	0.015	30.488	0.001	0.001	0.000	0.000	0.000	0.000
208	C	224	LYS	1	0.888	0.946	32.464	0.020	0.020	0.000	0.000	0.000	0.000
209	C	225	ARG	1	0.884	0.933	32.289	-0.012	-0.012	0.000	0.000	0.000	0.000
210	C	226	ASP	-1	-0.797	-0.890	32.073	0.020	0.020	0.000	0.000	0.000	0.000
211	C	227	VAL	0	0.003	0.021	27.413	0.005	0.005	0.000	0.000	0.000	0.000
212	C	228	LEU	0	-0.023	-0.001	27.801	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	229	ASN	0	0.029	-0.002	27.779	-0.009	-0.009	0.000	0.000	0.000	0.000
214	C	230	LYS	1	0.835	0.914	26.784	-0.026	-0.026	0.000	0.000	0.000	0.000
215	C	231	ALA	0	0.030	0.024	23.645	0.000	0.000	0.000	0.000	0.000	0.000
216	C	232	ILE	0	-0.001	-0.004	22.953	-0.008	-0.008	0.000	0.000	0.000	0.000
217	C	233	ALA	0	-0.004	0.000	23.988	-0.008	-0.008	0.000	0.000	0.000	0.000
218	C	234	GLU	-1	-0.810	-0.875	19.865	0.038	0.038	0.000	0.000	0.000	0.000
219	C	235	ILE	0	-0.004	-0.015	19.073	-0.004	-0.004	0.000	0.000	0.000	0.000
220	C	236	LYS	1	0.890	0.967	19.134	0.042	0.042	0.000	0.000	0.000	0.000
221	C	237	LYS	1	0.945	0.999	20.616	-0.034	-0.034	0.000	0.000	0.000	0.000
222	C	238	LYS	1	0.766	0.884	15.837	-0.055	-0.055	0.000	0.000	0.000	0.000
223	C	239	THR	0	-0.076	-0.055	14.834	-0.026	-0.026	0.000	0.000	0.000	0.000
224	C	240	GLU	-1	-0.682	-0.794	14.399	-0.326	-0.326	0.000	0.000	0.000	0.000
225	C	241	ILE	0	-0.051	-0.007	16.513	0.003	0.003	0.000	0.000	0.000	0.000
226	C	242	SER	0	0.026	0.001	19.719	0.024	0.024	0.000	0.000	0.000	0.000
227	C	243	PHE	0	-0.040	-0.028	22.155	0.019	0.019	0.000	0.000	0.000	0.000
228	C	244	VAL	0	0.041	0.007	23.158	-0.010	-0.010	0.000	0.000	0.000	0.000
229	C	245	GLY	0	-0.014	-0.002	26.112	0.009	0.009	0.000	0.000	0.000	0.000
230	C	246	PHE	0	-0.026	-0.017	29.714	-0.004	-0.004	0.000	0.000	0.000	0.000
231	C	247	THR	0	-0.025	-0.007	32.011	0.004	0.004	0.000	0.000	0.000	0.000
232	C	248	VAL	0	0.049	0.020	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	249	HIS	0	-0.010	-0.008	36.541	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	250	GLU	-1	-0.917	-0.983	38.519	-0.033	-0.033	0.000	0.000	0.000	0.000
235	C	251	LYS	1	0.951	0.970	41.965	0.029	0.029	0.000	0.000	0.000	0.000
236	C	252	GLU	-1	-0.850	-0.885	43.191	-0.019	-0.019	0.000	0.000	0.000	0.000
237	C	253	GLY	0	0.054	0.032	45.295	0.002	0.002	0.000	0.000	0.000	0.000
238	C	254	ARG	1	0.896	0.935	45.971	0.015	0.015	0.000	0.000	0.000	0.000
239	C	255	LYS	1	0.977	1.011	42.792	0.010	0.010	0.000	0.000	0.000	0.000
240	C	256	ILE	0	0.003	-0.016	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	257	SER	0	0.018	-0.009	39.459	0.001	0.001	0.000	0.000	0.000	0.000
242	C	258	LYS	1	0.909	0.965	36.501	0.033	0.033	0.000	0.000	0.000	0.000
243	C	259	LEU	0	-0.016	0.004	32.884	0.002	0.002	0.000	0.000	0.000	0.000
244	C	260	LYS	1	0.975	0.991	33.019	0.052	0.052	0.000	0.000	0.000	0.000
245	C	261	PHE	0	0.011	0.001	27.404	0.004	0.004	0.000	0.000	0.000	0.000
246	C	262	GLU	-1	-0.836	-0.908	28.745	-0.087	-0.087	0.000	0.000	0.000	0.000
247	C	263	PHE	0	0.001	-0.011	21.367	0.005	0.005	0.000	0.000	0.000	0.000
248	C	264	VAL	0	-0.002	0.000	23.743	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	265	VAL	0	-0.019	-0.022	18.494	0.004	0.004	0.000	0.000	0.000	0.000
250	C	266	ASP	-1	-0.799	-0.870	18.643	-0.147	-0.147	0.000	0.000	0.000	0.000
251	C	267	GLU	-1	-0.889	-0.910	15.579	-0.439	-0.439	0.000	0.000	0.000	0.000
252	C	268	ASP	-1	-0.906	-0.946	14.933	-0.318	-0.318	0.000	0.000	0.000	0.000

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