FMO DATABASE

FMODB ID: NNKKQ

Calculation Name: 1INL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1INL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZC2

Base Structure: X-ray

Registration Date: 2023-09-23

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4303541.735536
FMO2-HF: Nuclear repulsion	4187187.244744
FMO2-HF: Total energy	-116354.490792
FMO2-MP2: Total energy	-116693.070264

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-146.428	-143.157	23.407	-11.641	-15.036	-0.112

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.950

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.060	0.022	3.724	-5.067	-2.379	-0.008	-1.450	-1.229	0.006
4	A	5	LYS	1	0.985	0.996	6.417	29.115	29.115	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.849	-0.912	1.899	-121.507	-122.525	22.304	-9.744	-11.542	-0.116
6	A	7	LEU	0	-0.039	-0.014	2.576	-6.337	-4.844	1.113	-0.445	-2.161	-0.002
7	A	8	GLU	-1	-0.890	-0.951	5.206	-23.636	-23.596	-0.001	-0.002	-0.037	0.000
8	A	9	ARG	1	0.786	0.884	4.405	38.917	38.985	-0.001	0.000	-0.067	0.000
9	A	10	GLU	-1	-0.871	-0.942	11.224	-21.278	-21.278	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	0.000	14.958	0.266	0.266	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.024	-0.001	16.265	1.380	1.380	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.061	0.033	19.847	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.929	0.961	20.035	14.100	14.100	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.025	-0.019	24.465	0.406	0.406	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.048	0.030	20.866	0.774	0.774	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	0.015	22.187	0.096	0.096	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.004	-0.024	26.635	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.049	0.018	30.003	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.042	-0.044	31.952	0.078	0.078	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.753	-0.826	35.694	-8.019	-8.019	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.041	-0.029	38.715	0.116	0.116	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.045	0.023	41.830	0.059	0.059	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.020	-0.022	45.431	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.006	-0.004	48.681	0.087	0.087	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.060	-0.037	45.994	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.072	-0.044	46.147	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.019	-0.004	45.495	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.041	0.022	42.136	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.041	0.010	37.605	0.031	0.031	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.021	-0.011	34.515	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.011	0.015	31.869	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.853	0.947	26.956	10.717	10.717	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.005	0.009	25.758	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.098	-0.069	20.420	-0.265	-0.265	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.810	0.855	17.056	15.062	15.062	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.039	0.025	22.026	0.468	0.468	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.067	-0.035	22.019	-0.723	-0.723	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.033	-0.034	23.539	-0.216	-0.216	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.001	-0.012	25.892	0.106	0.106	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.050	-0.023	28.065	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.043	-0.020	30.821	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.009	-0.016	34.250	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.961	-0.988	37.235	-7.789	-7.789	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.087	-0.034	40.126	0.214	0.214	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.011	-0.007	37.935	0.179	0.179	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.797	0.861	29.600	9.471	9.471	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.010	-0.008	31.482	0.076	0.076	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.792	-0.847	30.063	-10.290	-10.290	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.031	0.011	27.702	0.175	0.175	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.005	-0.006	25.913	-0.598	-0.598	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.742	-0.811	22.060	-14.174	-14.174	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.014	-0.016	25.947	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.054	-0.038	25.858	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.910	-0.937	27.702	-9.986	-9.986	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.006	-0.011	31.312	0.221	0.221	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.044	0.044	28.511	0.152	0.152	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.027	-0.035	26.405	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.022	-0.009	28.803	0.428	0.428	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.013	-0.019	30.373	-0.362	-0.362	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.009	0.006	32.900	0.239	0.239	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.005	0.002	34.679	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.844	-0.921	37.216	-7.820	-7.820	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.041	-0.014	36.250	0.093	0.093	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.008	0.001	37.282	0.071	0.071	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.025	-0.056	36.121	-0.309	-0.309	0.000	0.000	0.000	0.000
66	A	67	MET	0	0.003	0.025	36.875	0.204	0.204	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.020	-0.013	35.301	0.104	0.104	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.019	-0.032	33.670	-0.323	-0.323	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.859	-0.923	29.115	-10.806	-10.806	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.852	0.924	33.223	9.459	9.459	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.749	-0.833	35.108	-8.124	-8.124	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.713	-0.813	36.576	-8.107	-8.107	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.001	-0.001	38.683	0.204	0.204	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.040	-0.013	40.874	0.243	0.243	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.020	0.001	42.443	0.246	0.246	0.000	0.000	0.000	0.000
76	A	77	HIS	1	0.834	0.894	39.146	8.026	8.026	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.794	-0.891	43.763	-7.092	-7.092	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.031	0.004	46.487	0.178	0.178	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.008	0.033	46.731	0.176	0.176	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.015	0.018	47.566	0.134	0.134	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.769	0.863	46.006	6.882	6.882	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.035	0.033	51.168	0.117	0.117	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.011	-0.007	52.916	0.123	0.123	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.024	0.000	50.918	0.117	0.117	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.001	0.000	51.222	0.035	0.035	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.068	-0.004	56.014	0.113	0.113	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.007	0.008	57.887	0.037	0.037	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.011	-0.011	59.241	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.062	-0.047	58.103	-0.108	-0.108	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.018	0.040	54.692	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.815	0.886	54.669	5.485	5.485	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.824	0.899	53.777	5.544	5.544	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.026	0.002	50.660	0.098	0.098	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.041	-0.009	49.977	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.000	0.007	45.632	0.077	0.077	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.026	-0.019	48.167	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.035	0.032	44.830	0.069	0.069	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.074	0.024	42.514	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.007	-0.014	39.568	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.795	-0.910	36.443	-8.398	-8.398	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.036	0.015	36.639	-0.243	-0.243	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.022	0.001	39.216	0.122	0.122	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.031	-0.061	40.292	0.107	0.107	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.001	0.009	41.418	0.153	0.153	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.732	0.834	37.350	8.356	8.356	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.761	-0.863	41.935	-7.414	-7.414	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.027	0.001	44.754	0.157	0.157	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.011	-0.003	42.767	0.136	0.136	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.778	0.893	41.954	7.536	7.536	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.028	0.029	45.974	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.795	-0.892	48.382	-6.663	-6.663	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.046	-0.025	50.611	0.015	0.015	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.043	-0.003	49.286	0.086	0.086	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.828	-0.896	50.836	-5.815	-5.815	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.760	0.858	47.608	6.620	6.620	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.011	0.006	47.183	0.118	0.118	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.016	-0.010	46.953	-0.135	-0.135	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.015	-0.003	41.342	0.040	0.040	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.037	-0.008	44.812	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.799	-0.892	40.820	-7.415	-7.415	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.019	-0.019	43.539	0.026	0.026	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.748	-0.849	38.501	-8.205	-8.205	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.029	0.002	38.692	-0.108	-0.108	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.028	-0.006	31.981	-0.244	-0.244	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.015	0.014	33.969	-0.326	-0.326	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.009	0.026	34.928	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.786	-0.867	32.409	-9.387	-9.387	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.039	-0.011	30.232	-0.432	-0.432	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.059	0.028	30.398	-0.378	-0.378	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.827	0.895	31.904	8.816	8.816	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.847	0.937	23.765	12.101	12.101	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.029	-0.033	23.500	-0.550	-0.550	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.021	0.029	27.947	-0.195	-0.195	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.922	0.964	26.517	11.833	11.833	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.047	-0.030	31.546	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.037	-0.032	33.579	0.203	0.203	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.007	-0.020	32.713	0.222	0.222	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.053	-0.013	34.432	0.166	0.166	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.009	0.006	35.916	0.113	0.113	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.068	-0.057	35.569	0.211	0.211	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.925	-0.949	35.044	-9.031	-9.031	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.805	-0.875	38.704	-7.216	-7.216	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.020	-0.027	41.923	0.084	0.084	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.758	0.868	44.560	7.034	7.034	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.003	0.010	42.977	0.150	0.150	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.884	-0.942	44.973	-6.479	-6.479	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.018	0.019	39.323	0.096	0.096	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.047	-0.024	43.493	0.036	0.036	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.008	0.008	40.415	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.003	-0.007	44.204	0.124	0.124	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.022	-0.005	47.310	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.071	0.021	49.087	0.115	0.115	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.043	-0.017	50.805	0.121	0.121	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.849	-0.930	52.902	-5.864	-5.864	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.010	-0.002	51.251	0.115	0.115	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.043	0.004	53.477	0.069	0.069	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.821	0.890	55.628	5.408	5.408	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.833	0.945	53.623	6.030	6.030	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.026	0.005	54.224	0.043	0.043	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.845	0.891	59.692	5.161	5.161	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.003	0.003	62.874	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.812	-0.892	57.487	-5.522	-5.522	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.010	-0.009	53.667	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.776	-0.877	57.099	-5.469	-5.469	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.010	-0.014	53.735	0.045	0.045	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.039	-0.015	53.583	-0.066	-0.066	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.009	0.000	49.001	0.043	0.043	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.036	-0.027	50.071	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.775	-0.841	44.184	-7.244	-7.244	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.034	0.017	45.244	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.014	0.002	48.824	0.065	0.065	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.052	0.025	51.606	0.036	0.036	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.015	-0.003	55.752	0.090	0.090	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.840	-0.949	59.141	-4.942	-4.942	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.821	-0.894	61.412	-5.132	-5.132	0.000	0.000	0.000	0.000
176	A	187	PHE	0	-0.006	0.018	53.134	0.011	0.011	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.084	0.035	55.050	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	GLN	0	0.004	-0.006	59.663	0.031	0.031	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.018	-0.010	58.951	0.024	0.024	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.033	-0.010	56.493	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.018	0.006	58.753	0.007	0.007	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.838	-0.900	62.168	-4.925	-4.925	0.000	0.000	0.000	0.000
183	A	194	ALA	0	-0.015	0.004	58.268	0.035	0.035	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.021	0.008	57.762	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.808	0.916	60.097	5.444	5.444	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.967	-0.982	63.211	-4.762	-4.762	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.797	-0.901	63.403	-5.137	-5.137	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.034	-0.007	61.072	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.065	-0.040	57.355	0.062	0.062	0.000	0.000	0.000	0.000
190	A	201	PHE	0	0.001	-0.017	55.837	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.025	-0.022	51.940	0.042	0.042	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.022	0.020	51.997	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.820	-0.898	46.710	-6.760	-6.760	0.000	0.000	0.000	0.000
194	A	205	THR	0	-0.123	-0.088	50.660	0.107	0.107	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.827	-0.921	47.802	-6.436	-6.436	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.683	-0.787	49.236	-6.328	-6.328	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.082	-0.038	51.267	0.097	0.097	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.079	-0.066	51.232	0.121	0.121	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.014	-0.010	48.009	0.063	0.063	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.783	-0.864	49.025	-6.327	-6.327	0.000	0.000	0.000	0.000
201	A	212	ILE	0	-0.028	-0.015	52.111	0.108	0.108	0.000	0.000	0.000	0.000
202	A	213	GLY	0	-0.031	-0.021	55.498	0.111	0.111	0.000	0.000	0.000	0.000
203	A	214	TRP	0	0.049	0.026	51.630	0.154	0.154	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.016	0.018	54.558	0.132	0.132	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.817	0.894	55.892	5.247	5.247	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.046	-0.017	57.664	0.109	0.109	0.000	0.000	0.000	0.000
207	A	218	ALA	0	0.074	0.036	55.846	0.079	0.079	0.000	0.000	0.000	0.000
208	A	219	TYR	0	0.053	0.027	57.971	0.100	0.100	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.808	0.910	60.315	5.010	5.010	0.000	0.000	0.000	0.000
210	A	221	ARG	1	0.922	0.972	58.656	5.409	5.409	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.051	0.033	56.969	0.060	0.060	0.000	0.000	0.000	0.000
212	A	223	SER	0	-0.027	-0.034	61.606	0.088	0.088	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.740	0.860	64.836	4.926	4.926	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.044	0.007	63.011	0.054	0.054	0.000	0.000	0.000	0.000
215	A	226	PHE	0	0.011	0.000	60.087	0.033	0.033	0.000	0.000	0.000	0.000
216	A	227	PRO	0	-0.020	-0.010	65.158	0.005	0.005	0.000	0.000	0.000	0.000
217	A	228	ILE	0	-0.063	0.003	63.745	0.044	0.044	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.027	-0.002	61.257	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.803	0.891	61.107	5.143	5.143	0.000	0.000	0.000	0.000
220	A	231	VAL	0	0.023	0.011	56.787	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.049	-0.049	52.252	0.117	0.117	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.014	-0.031	53.141	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	234	GLY	0	-0.002	-0.010	49.832	0.025	0.025	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.040	-0.010	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	236	MET	0	-0.036	0.003	39.700	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.070	-0.067	40.164	0.044	0.044	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.052	-0.048	36.882	-0.104	-0.104	0.000	0.000	0.000	0.000
228	A	239	TYR	0	0.021	0.000	40.017	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.056	0.015	42.859	0.056	0.056	0.000	0.000	0.000	0.000
230	A	241	SER	0	-0.090	-0.075	45.436	0.106	0.106	0.000	0.000	0.000	0.000
231	A	242	GLY	0	-0.007	0.026	45.338	0.064	0.064	0.000	0.000	0.000	0.000
232	A	243	MET	0	-0.091	-0.046	46.273	0.062	0.062	0.000	0.000	0.000	0.000
233	A	244	TRP	0	0.064	0.023	46.359	0.121	0.121	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.054	-0.043	49.228	0.153	0.153	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.051	0.032	47.821	-0.148	-0.148	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.032	-0.022	53.305	0.177	0.177	0.000	0.000	0.000	0.000
237	A	248	PHE	0	0.037	0.026	56.294	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	249	ALA	0	-0.018	-0.023	57.820	0.097	0.097	0.000	0.000	0.000	0.000
239	A	250	SER	0	-0.014	-0.031	60.284	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.874	0.926	62.996	5.100	5.100	0.000	0.000	0.000	0.000
241	A	252	GLY	0	-0.034	-0.014	66.027	0.093	0.093	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.022	0.034	62.609	0.040	0.040	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.727	-0.849	64.250	-4.976	-4.976	0.000	0.000	0.000	0.000
244	A	255	PRO	0	-0.001	-0.012	60.214	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.044	-0.020	61.007	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.832	0.895	63.671	4.716	4.716	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.833	-0.900	64.715	-4.805	-4.805	0.000	0.000	0.000	0.000
248	A	259	PHE	0	-0.043	-0.022	56.863	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.814	-0.907	61.075	-5.254	-5.254	0.000	0.000	0.000	0.000
250	A	261	PRO	0	-0.005	-0.001	58.368	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.882	-0.943	57.524	-5.425	-5.425	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.854	0.926	56.534	5.407	5.407	0.000	0.000	0.000	0.000
253	A	264	VAL	0	-0.016	0.006	52.522	-0.117	-0.117	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.868	0.912	52.852	5.532	5.532	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.801	0.896	53.911	5.358	5.358	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.009	0.016	47.218	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.031	-0.032	48.665	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.773	0.876	44.107	6.672	6.672	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.838	-0.900	39.576	-8.077	-8.077	0.000	0.000	0.000	0.000
260	A	271	LEU	0	-0.028	-0.003	43.447	0.012	0.012	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.800	0.877	37.157	8.343	8.343	0.000	0.000	0.000	0.000
262	A	273	TYR	0	-0.026	-0.018	43.504	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	274	TYR	0	-0.024	-0.044	46.296	0.141	0.141	0.000	0.000	0.000	0.000
264	A	275	ASN	0	0.028	-0.003	49.289	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.787	-0.902	51.942	-5.808	-5.808	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.922	-0.940	54.337	-5.769	-5.769	0.000	0.000	0.000	0.000
267	A	278	VAL	0	-0.001	-0.005	50.543	0.089	0.089	0.000	0.000	0.000	0.000
268	A	279	HIS	0	0.013	0.029	53.846	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	280	VAL	0	0.000	-0.002	55.630	0.065	0.065	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.024	-0.015	55.800	0.069	0.069	0.000	0.000	0.000	0.000
271	A	282	SER	0	-0.028	-0.007	54.324	0.028	0.028	0.000	0.000	0.000	0.000
272	A	283	PHE	0	0.018	0.002	56.002	0.022	0.022	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.050	-0.011	59.101	0.124	0.124	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.035	-0.014	58.400	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	286	PRO	0	0.046	0.015	57.395	0.115	0.115	0.000	0.000	0.000	0.000
276	A	287	ASN	0	0.042	0.008	60.691	0.020	0.020	0.000	0.000	0.000	0.000
277	A	288	PHE	0	0.031	0.017	55.930	0.104	0.104	0.000	0.000	0.000	0.000
278	A	289	VAL	0	0.067	0.044	57.507	0.033	0.033	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.893	0.931	60.458	4.955	4.955	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.869	0.940	63.961	5.009	5.009	0.000	0.000	0.000	0.000
281	A	292	GLU	-1	-0.822	-0.887	60.446	-5.035	-5.035	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.046	0.026	59.880	0.025	0.025	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.070	-0.017	63.631	0.055	0.055	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.013	-0.002	64.319	0.061	0.061	0.000	0.000	0.000	0.000
285	A	296	MET	0	-0.003	0.005	67.311	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)