FMO DATABASE

FMODB ID: J29K9

Calculation Name: 3RBW-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3RBW

Chain ID: C

ChEMBL ID:

UniProt ID: Q08AE8

Base Structure: X-ray

Registration Date: 2025-07-09

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1492010.934389
FMO2-HF: Nuclear repulsion	1429928.02355
FMO2-HF: Total energy	-62082.91084
FMO2-MP2: Total energy	-62258.081939

3D Structure Molmil

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:37:ARG)

Summations of interaction energy for fragment #1(C:37: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.
-6.624	-1.982	-0.021	-2.56	-2.061	0.004

Interaction energy analysis for fragmet #1(C:37:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.160 / q_NPA : 0.025

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].
4	C	38	ASP	-1	-0.968	-0.828	4.199	-3.602	-3.110	0.003	-0.220	-0.275	0.000
5	C	39	ALA	0	0.152	-0.081	3.803	-2.806	1.010	-0.020	-2.257	-1.539	0.004
6	C	39	ALA	0	-0.087	0.080	6.444	0.186	0.186	0.000	0.000	0.000	0.000
7	C	40	LEU	0	-0.005	-0.152	5.188	-0.781	-0.739	-0.002	-0.002	-0.038	0.000
8	C	40	LEU	0	-0.011	0.157	5.532	0.012	0.012	0.000	0.000	0.000	0.000
9	C	41	SER	0	0.024	-0.087	7.873	0.147	0.147	0.000	0.000	0.000	0.000
10	C	41	SER	0	-0.031	0.085	10.949	0.055	0.055	0.000	0.000	0.000	0.000
11	C	42	LEU	0	0.090	-0.083	11.395	-0.116	-0.116	0.000	0.000	0.000	0.000
12	C	42	LEU	0	-0.092	0.105	15.315	0.011	0.011	0.000	0.000	0.000	0.000
13	C	43	GLU	0	0.076	-0.108	13.889	0.035	0.035	0.000	0.000	0.000	0.000
14	C	43	GLU	-1	-1.028	-0.879	13.826	-0.265	-0.265	0.000	0.000	0.000	0.000
15	C	44	GLU	0	0.011	-0.141	10.402	0.120	0.120	0.000	0.000	0.000	0.000
16	C	44	GLU	-1	-0.899	-0.820	8.024	-1.313	-1.313	0.000	0.000	0.000	0.000
17	C	45	ILE	0	0.129	-0.060	11.909	-0.023	-0.023	0.000	0.000	0.000	0.000
18	C	45	ILE	0	-0.053	0.091	11.325	0.005	0.005	0.000	0.000	0.000	0.000
19	C	46	LEU	0	0.040	-0.140	13.177	0.016	0.016	0.000	0.000	0.000	0.000
20	C	46	LEU	0	-0.121	0.123	16.929	0.005	0.005	0.000	0.000	0.000	0.000
21	C	47	ARG	0	0.120	-0.054	15.220	0.053	0.053	0.000	0.000	0.000	0.000
22	C	47	ARG	1	0.797	1.014	14.218	0.286	0.286	0.000	0.000	0.000	0.000
23	C	48	LEU	0	0.013	-0.088	13.453	0.084	0.084	0.000	0.000	0.000	0.000
24	C	48	LEU	0	-0.073	0.095	10.113	0.005	0.005	0.000	0.000	0.000	0.000
25	C	49	TYR	0	0.148	-0.110	14.781	0.054	0.054	0.000	0.000	0.000	0.000
26	C	49	TYR	0	-0.099	0.121	14.373	-0.016	-0.016	0.000	0.000	0.000	0.000
27	C	50	ASN	0	0.089	-0.035	17.207	0.036	0.036	0.000	0.000	0.000	0.000
28	C	50	ASN	0	-0.114	0.044	19.247	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	51	GLN	0	0.006	-0.125	19.519	0.042	0.042	0.000	0.000	0.000	0.000
30	C	51	GLN	0	-0.082	0.076	20.314	-0.015	-0.015	0.000	0.000	0.000	0.000
31	C	52	PRO	0	-0.003	-0.090	19.848	-0.042	-0.042	0.000	0.000	0.000	0.000
32	C	53	ILE	0	0.061	0.024	19.994	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	53	ILE	0	-0.084	0.087	18.013	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	54	ASN	0	0.151	-0.040	20.642	0.040	0.040	0.000	0.000	0.000	0.000
35	C	54	ASN	0	-0.057	0.090	21.866	-0.010	-0.010	0.000	0.000	0.000	0.000
36	C	55	GLU	0	0.160	-0.118	23.010	-0.024	-0.024	0.000	0.000	0.000	0.000
37	C	55	GLU	-1	-0.909	-0.780	27.191	-0.204	-0.204	0.000	0.000	0.000	0.000
38	C	56	GLU	0	0.077	-0.126	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	56	GLU	-1	-0.901	-0.804	23.578	-0.278	-0.278	0.000	0.000	0.000	0.000
40	C	57	GLN	0	0.015	-0.127	19.955	-0.006	-0.006	0.000	0.000	0.000	0.000
41	C	57	GLN	0	-0.025	0.112	18.027	0.011	0.011	0.000	0.000	0.000	0.000
42	C	58	ALA	0	0.088	-0.120	20.449	-0.041	-0.041	0.000	0.000	0.000	0.000
43	C	58	ALA	0	-0.031	0.138	23.584	0.007	0.007	0.000	0.000	0.000	0.000
44	C	59	TRP	0	0.050	-0.123	22.742	0.002	0.002	0.000	0.000	0.000	0.000
45	C	59	TRP	0	-0.114	0.110	24.768	0.000	0.000	0.000	0.000	0.000	0.000
46	C	60	ALA	0	0.123	-0.120	20.483	0.018	0.018	0.000	0.000	0.000	0.000
47	C	60	ALA	0	-0.070	0.111	19.819	-0.009	-0.009	0.000	0.000	0.000	0.000
48	C	61	VAL	0	0.076	-0.161	18.249	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	61	VAL	0	-0.064	0.150	16.633	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	62	CYS	0	0.067	-0.100	19.115	-0.010	-0.010	0.000	0.000	0.000	0.000
51	C	62	CYS	0	-0.093	0.128	23.202	0.013	0.013	0.000	0.000	0.000	0.000
52	C	63	TYR	0	0.146	-0.089	22.235	0.030	0.030	0.000	0.000	0.000	0.000
53	C	63	TYR	0	-0.076	0.068	21.511	0.015	0.015	0.000	0.000	0.000	0.000
54	C	64	GLN	0	0.057	-0.120	18.459	0.040	0.040	0.000	0.000	0.000	0.000
55	C	64	GLN	0	-0.058	0.100	16.702	0.052	0.052	0.000	0.000	0.000	0.000
56	C	65	CYS	0	0.148	-0.092	18.544	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	65	CYS	0	-0.126	0.108	19.030	0.005	0.005	0.000	0.000	0.000	0.000
58	C	66	CYS	0	-0.008	-0.179	19.491	0.021	0.021	0.000	0.000	0.000	0.000
59	C	66	CYS	0	-0.129	0.125	23.927	0.012	0.012	0.000	0.000	0.000	0.000
60	C	67	GLY	0	0.036	-0.091	21.539	0.031	0.031	0.000	0.000	0.000	0.000
61	C	68	SER	0	-0.016	-0.015	18.061	0.036	0.036	0.000	0.000	0.000	0.000
62	C	68	SER	0	-0.029	0.071	17.201	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	69	LEU	0	0.046	-0.086	19.342	0.024	0.024	0.000	0.000	0.000	0.000
64	C	69	LEU	0	-0.081	0.104	20.870	0.005	0.005	0.000	0.000	0.000	0.000
65	C	70	ARG	0	0.150	-0.075	22.085	0.024	0.024	0.000	0.000	0.000	0.000
66	C	70	ARG	1	0.791	0.962	24.922	0.149	0.149	0.000	0.000	0.000	0.000
67	C	71	ALA	0	0.014	-0.167	21.879	0.028	0.028	0.000	0.000	0.000	0.000
68	C	71	ALA	0	-0.049	0.146	21.040	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	72	ALA	0	0.044	-0.143	21.530	0.013	0.013	0.000	0.000	0.000	0.000
70	C	72	ALA	0	-0.057	0.135	20.565	0.000	0.000	0.000	0.000	0.000	0.000
71	C	73	ALA	0	0.082	-0.109	22.646	0.019	0.019	0.000	0.000	0.000	0.000
72	C	73	ALA	0	-0.067	0.101	26.376	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	74	ARG	0	0.035	-0.131	26.149	0.016	0.016	0.000	0.000	0.000	0.000
74	C	74	ARG	0	-0.016	0.189	26.361	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	75	ARG	0	-0.001	-0.091	23.948	0.009	0.009	0.000	0.000	0.000	0.000
76	C	75	ARG	1	0.882	1.063	20.481	0.123	0.123	0.000	0.000	0.000	0.000
77	C	76	ARG	0	0.012	-0.111	25.455	0.009	0.009	0.000	0.000	0.000	0.000
78	C	76	ARG	1	0.859	1.067	28.421	0.057	0.057	0.000	0.000	0.000	0.000
79	C	77	GLN	0	0.127	-0.097	23.117	0.015	0.015	0.000	0.000	0.000	0.000
80	C	77	GLN	0	-0.083	0.102	20.609	0.007	0.007	0.000	0.000	0.000	0.000
81	C	78	PRO	0	-0.007	-0.108	23.167	-0.008	-0.008	0.000	0.000	0.000	0.000
82	C	79	ARG	0	0.104	0.007	23.542	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	79	ARG	1	0.825	1.063	26.193	0.087	0.087	0.000	0.000	0.000	0.000
84	C	80	HIS	0	0.025	-0.101	21.837	0.015	0.015	0.000	0.000	0.000	0.000
85	C	80	HIS	0	-0.040	0.104	20.168	0.001	0.001	0.000	0.000	0.000	0.000
86	C	81	ARG	0	0.187	-0.059	23.332	-0.016	-0.016	0.000	0.000	0.000	0.000
87	C	81	ARG	1	0.816	1.048	25.680	0.095	0.095	0.000	0.000	0.000	0.000
88	C	82	VAL	0	0.024	-0.132	21.533	0.013	0.013	0.000	0.000	0.000	0.000
89	C	82	VAL	0	-0.062	0.121	20.055	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	83	ARG	0	0.082	-0.086	21.617	0.003	0.003	0.000	0.000	0.000	0.000
91	C	83	ARG	1	0.854	1.050	21.650	0.093	0.093	0.000	0.000	0.000	0.000
92	C	84	SER	0	0.070	-0.064	20.510	0.009	0.009	0.000	0.000	0.000	0.000
93	C	84	SER	0	0.005	0.089	19.390	0.001	0.001	0.000	0.000	0.000	0.000
94	C	85	ALA	0	0.086	-0.109	17.980	0.011	0.011	0.000	0.000	0.000	0.000
95	C	85	ALA	0	0.012	0.158	17.245	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	86	ALA	0	0.135	-0.115	14.714	-0.086	-0.086	0.000	0.000	0.000	0.000
97	C	86	ALA	0	-0.061	0.141	15.231	0.013	0.013	0.000	0.000	0.000	0.000
98	C	87	GLN	0	0.007	-0.151	13.887	-0.060	-0.060	0.000	0.000	0.000	0.000
99	C	87	GLN	0	-0.083	0.095	17.127	0.008	0.008	0.000	0.000	0.000	0.000
100	C	88	ILE	0	0.067	-0.062	14.967	0.012	0.012	0.000	0.000	0.000	0.000
101	C	88	ILE	0	-0.032	0.107	15.670	0.006	0.006	0.000	0.000	0.000	0.000
102	C	89	ARG	0	0.045	-0.107	11.442	-0.055	-0.055	0.000	0.000	0.000	0.000
103	C	89	ARG	1	0.780	1.006	9.824	0.405	0.405	0.000	0.000	0.000	0.000
104	C	90	VAL	0	0.072	-0.104	10.786	0.117	0.117	0.000	0.000	0.000	0.000
105	C	90	VAL	0	-0.040	0.130	11.151	0.025	0.025	0.000	0.000	0.000	0.000
106	C	91	TRP	0	0.122	-0.118	8.099	-0.388	-0.388	0.000	0.000	0.000	0.000
107	C	91	TRP	0	-0.143	0.055	6.836	0.086	0.086	0.000	0.000	0.000	0.000
108	C	92	ARG	0	0.144	-0.044	7.239	0.223	0.223	0.000	0.000	0.000	0.000
109	C	92	ARG	1	0.827	1.060	3.856	4.431	4.637	0.000	-0.061	-0.145	0.000
110	C	93	ASP	0	0.014	-0.156	8.103	0.093	0.093	0.000	0.000	0.000	0.000
111	C	93	ASP	-1	-0.969	-0.834	11.478	-0.877	-0.877	0.000	0.000	0.000	0.000
112	C	94	GLY	0	0.040	-0.081	11.504	0.180	0.180	0.000	0.000	0.000	0.000
113	C	95	ALA	0	0.118	-0.019	12.514	0.135	0.135	0.000	0.000	0.000	0.000
114	C	95	ALA	0	-0.113	0.126	12.296	0.004	0.004	0.000	0.000	0.000	0.000
115	C	96	VAL	0	0.073	-0.097	12.706	-0.139	-0.139	0.000	0.000	0.000	0.000
116	C	96	VAL	0	-0.087	0.130	14.601	0.008	0.008	0.000	0.000	0.000	0.000
117	C	97	THR	0	0.121	-0.050	13.489	0.098	0.098	0.000	0.000	0.000	0.000
118	C	97	THR	0	-0.083	0.072	12.976	-0.025	-0.025	0.000	0.000	0.000	0.000
119	C	98	LEU	0	0.100	-0.092	14.852	-0.048	-0.048	0.000	0.000	0.000	0.000
120	C	98	LEU	0	-0.084	0.126	17.982	0.004	0.004	0.000	0.000	0.000	0.000
121	C	99	ALA	0	0.046	-0.103	14.473	0.045	0.045	0.000	0.000	0.000	0.000
122	C	99	ALA	0	-0.049	0.091	13.498	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	100	PRO	0	0.006	-0.084	15.425	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	101	ALA	0	0.100	0.021	17.192	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	101	ALA	0	-0.076	0.071	20.915	0.000	0.000	0.000	0.000	0.000	0.000
126	C	102	ALA	0	-0.116	-0.159	19.141	0.032	0.032	0.000	0.000	0.000	0.000
127	C	102	ALA	0	0.090	0.068	18.764	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	119	GLN	0	0.081	0.018	30.488	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	119	GLN	0	-0.118	0.070	31.579	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	120	CYS	0	0.193	-0.114	29.900	0.004	0.004	0.000	0.000	0.000	0.000
131	C	120	CYS	0	-0.109	0.120	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	121	MET	0	0.022	-0.108	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	121	MET	0	-0.051	0.118	33.223	0.001	0.001	0.000	0.000	0.000	0.000
134	C	122	GLU	0	0.126	-0.116	29.317	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	122	GLU	-1	-0.964	-0.839	28.940	-0.107	-0.107	0.000	0.000	0.000	0.000
136	C	123	THR	0	-0.042	-0.106	29.543	-0.013	-0.013	0.000	0.000	0.000	0.000
137	C	123	THR	0	0.021	0.078	33.456	0.002	0.002	0.000	0.000	0.000	0.000
138	C	124	GLU	0	0.151	-0.060	30.708	-0.009	-0.009	0.000	0.000	0.000	0.000
139	C	124	GLU	-1	-0.963	-0.869	30.720	-0.076	-0.076	0.000	0.000	0.000	0.000
140	C	125	VAL	0	0.033	-0.063	26.521	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	125	VAL	0	-0.111	0.053	24.440	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	126	ILE	0	0.095	-0.051	26.390	-0.014	-0.014	0.000	0.000	0.000	0.000
143	C	126	ILE	0	-0.068	0.092	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	127	GLU	0	0.139	-0.107	27.616	-0.017	-0.017	0.000	0.000	0.000	0.000
145	C	127	GLU	-1	-1.025	-0.852	30.351	-0.117	-0.117	0.000	0.000	0.000	0.000
146	C	128	SER	0	0.045	-0.038	26.307	-0.007	-0.007	0.000	0.000	0.000	0.000
147	C	128	SER	0	-0.099	0.015	25.531	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	129	LEU	0	0.080	-0.124	23.583	-0.009	-0.009	0.000	0.000	0.000	0.000
149	C	129	LEU	0	-0.094	0.092	21.050	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	130	GLY	0	0.039	-0.061	24.515	-0.020	-0.020	0.000	0.000	0.000	0.000
151	C	131	ILE	0	0.147	0.051	26.647	-0.013	-0.013	0.000	0.000	0.000	0.000
152	C	131	ILE	0	-0.072	0.083	26.496	0.000	0.000	0.000	0.000	0.000	0.000
153	C	132	ILE	0	0.003	-0.088	22.546	0.003	0.003	0.000	0.000	0.000	0.000
154	C	132	ILE	0	-0.123	0.050	20.500	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	133	ILE	0	0.112	-0.079	22.554	-0.024	-0.024	0.000	0.000	0.000	0.000
156	C	133	ILE	0	-0.058	0.079	21.033	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	134	TYR	0	0.156	-0.078	23.544	-0.015	-0.015	0.000	0.000	0.000	0.000
158	C	134	TYR	0	-0.102	0.104	27.488	0.000	0.000	0.000	0.000	0.000	0.000
159	C	135	LYS	0	0.129	-0.059	24.425	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	135	LYS	1	0.818	1.025	23.779	0.181	0.181	0.000	0.000	0.000	0.000
161	C	136	ALA	0	0.083	-0.094	21.027	0.005	0.005	0.000	0.000	0.000	0.000
162	C	136	ALA	0	-0.114	0.085	20.231	-0.009	-0.009	0.000	0.000	0.000	0.000
163	C	137	LEU	0	0.038	-0.148	21.863	-0.030	-0.030	0.000	0.000	0.000	0.000
164	C	137	LEU	0	-0.097	0.106	23.949	0.000	0.000	0.000	0.000	0.000	0.000
165	C	138	ASP	0	0.042	-0.099	24.536	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	138	ASP	-1	-0.961	-0.846	27.053	-0.170	-0.170	0.000	0.000	0.000	0.000
167	C	139	TYR	0	0.116	-0.085	22.552	0.017	0.017	0.000	0.000	0.000	0.000
168	C	139	TYR	0	-0.131	0.081	19.823	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	140	GLY	0	-0.046	-0.133	24.036	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	141	LEU	0	0.019	-0.025	25.685	0.008	0.008	0.000	0.000	0.000	0.000
171	C	141	LEU	0	-0.039	0.147	27.581	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	142	LYS	0	0.070	-0.071	29.143	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	142	LYS	1	0.772	0.985	30.690	0.125	0.125	0.000	0.000	0.000	0.000
174	C	143	GLU	0	0.137	-0.082	31.882	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	143	GLU	-1	-1.049	-0.891	33.433	-0.090	-0.090	0.000	0.000	0.000	0.000
176	C	144	ASN	0	0.064	-0.062	34.306	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	144	ASN	0	-0.111	0.037	36.077	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	145	GLU	0	0.038	-0.105	34.386	0.007	0.007	0.000	0.000	0.000	0.000
179	C	145	GLU	-1	-0.960	-0.839	31.941	-0.137	-0.137	0.000	0.000	0.000	0.000
180	C	146	GLU	0	0.094	-0.103	32.767	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	146	GLU	-1	-0.969	-0.833	33.981	-0.120	-0.120	0.000	0.000	0.000	0.000
182	C	147	ARG	0	0.103	-0.106	30.383	0.004	0.004	0.000	0.000	0.000	0.000
183	C	147	ARG	1	0.695	0.988	24.571	0.244	0.244	0.000	0.000	0.000	0.000
184	C	148	GLU	0	0.094	-0.128	31.884	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	148	GLU	-1	-1.027	-0.831	35.068	-0.132	-0.132	0.000	0.000	0.000	0.000
186	C	149	LEU	0	0.006	-0.109	31.959	-0.008	-0.008	0.000	0.000	0.000	0.000
187	C	149	LEU	0	-0.094	0.072	28.806	-0.005	-0.005	0.000	0.000	0.000	0.000
188	C	150	SER	0	0.130	-0.031	32.372	0.011	0.011	0.000	0.000	0.000	0.000
189	C	150	SER	0	-0.092	0.030	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	151	PRO	0	0.034	-0.094	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
191	C	152	PRO	0	-0.046	-0.027	32.982	0.001	0.001	0.000	0.000	0.000	0.000
192	C	153	LEU	0	0.089	-0.002	30.382	0.002	0.002	0.000	0.000	0.000	0.000
193	C	153	LEU	0	-0.074	0.102	27.369	-0.004	-0.004	0.000	0.000	0.000	0.000
194	C	154	GLU	0	0.076	-0.150	31.261	-0.010	-0.010	0.000	0.000	0.000	0.000
195	C	154	GLU	-1	-0.972	-0.807	34.512	-0.130	-0.130	0.000	0.000	0.000	0.000
196	C	155	GLN	0	0.074	-0.077	33.565	0.002	0.002	0.000	0.000	0.000	0.000
197	C	155	GLN	0	-0.094	0.075	35.090	0.001	0.001	0.000	0.000	0.000	0.000
198	C	156	LEU	0	0.131	-0.077	30.541	0.009	0.009	0.000	0.000	0.000	0.000
199	C	156	LEU	0	-0.129	0.082	27.562	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	157	ILE	0	0.029	-0.130	30.026	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	157	ILE	0	-0.064	0.118	27.352	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	158	ASP	0	0.102	-0.112	30.924	0.000	0.000	0.000	0.000	0.000	0.000
203	C	158	ASP	-1	-0.955	-0.823	34.910	-0.126	-0.126	0.000	0.000	0.000	0.000
204	C	159	HIS	0	0.033	-0.109	34.210	0.009	0.009	0.000	0.000	0.000	0.000
205	C	159	HIS	0	-0.119	0.050	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	160	MET	0	-0.049	-0.105	30.082	0.011	0.011	0.000	0.000	0.000	0.000
207	C	160	MET	0	-0.121	0.059	26.027	-0.006	-0.006	0.000	0.000	0.000	0.000
208	C	161	ALA	0	0.161	-0.108	30.770	-0.006	-0.006	0.000	0.000	0.000	0.000
209	C	161	ALA	0	-0.023	0.147	32.475	0.000	0.000	0.000	0.000	0.000	0.000
210	C	162	ASN	0	-0.078	-0.104	33.285	0.010	0.010	0.000	0.000	0.000	0.000
211	C	162	ASN	0	-0.038	-0.027	35.755	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	192	ALA	0	0.188	0.044	38.338	-0.003	-0.003	0.000	0.000	0.000	0.000
213	C	192	ALA	0	-0.159	0.055	39.633	0.002	0.002	0.000	0.000	0.000	0.000
214	C	193	ILE	0	0.047	-0.145	33.548	0.004	0.004	0.000	0.000	0.000	0.000
215	C	193	ILE	0	-0.049	0.166	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	194	ARG	0	0.037	-0.095	33.652	0.000	0.000	0.000	0.000	0.000	0.000
217	C	194	ARG	1	0.830	1.055	35.356	0.088	0.088	0.000	0.000	0.000	0.000
218	C	195	SER	0	0.081	-0.074	31.136	0.006	0.006	0.000	0.000	0.000	0.000
219	C	195	SER	0	-0.079	0.055	31.359	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	196	TYR	0	0.126	-0.074	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
221	C	196	TYR	0	-0.061	0.097	25.780	0.003	0.003	0.000	0.000	0.000	0.000
222	C	197	ARG	0	0.188	-0.043	27.668	-0.016	-0.016	0.000	0.000	0.000	0.000
223	C	197	ARG	1	0.772	1.020	29.836	0.117	0.117	0.000	0.000	0.000	0.000
224	C	198	ASP	0	0.058	-0.118	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	198	ASP	-1	-0.933	-0.848	32.284	-0.114	-0.114	0.000	0.000	0.000	0.000
226	C	199	VAL	0	0.095	-0.060	28.817	0.004	0.004	0.000	0.000	0.000	0.000
227	C	199	VAL	0	0.001	0.127	26.856	0.000	0.000	0.000	0.000	0.000	0.000
228	C	200	MET	0	0.062	-0.134	26.841	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	200	MET	0	-0.143	0.094	25.043	0.001	0.001	0.000	0.000	0.000	0.000
230	C	201	LYS	0	0.046	-0.083	27.639	-0.014	-0.014	0.000	0.000	0.000	0.000
231	C	201	LYS	1	0.907	1.053	30.755	0.134	0.134	0.000	0.000	0.000	0.000
232	C	202	LEU	0	0.118	-0.097	30.582	0.006	0.006	0.000	0.000	0.000	0.000
233	C	202	LEU	0	-0.077	0.128	30.959	0.000	0.000	0.000	0.000	0.000	0.000
234	C	203	CYS	0	0.099	-0.119	26.765	0.005	0.005	0.000	0.000	0.000	0.000
235	C	203	CYS	0	-0.144	0.108	26.084	-0.007	-0.007	0.000	0.000	0.000	0.000
236	C	204	ALA	0	0.185	-0.065	28.189	-0.016	-0.016	0.000	0.000	0.000	0.000
237	C	204	ALA	0	-0.113	0.100	28.621	0.001	0.001	0.000	0.000	0.000	0.000
238	C	205	ALA	0	0.118	-0.095	29.235	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	205	ALA	0	-0.092	0.126	33.227	0.002	0.002	0.000	0.000	0.000	0.000
240	C	206	HIS	0	-0.003	-0.073	30.264	0.010	0.010	0.000	0.000	0.000	0.000
241	C	206	HIS	1	0.760	0.983	27.759	0.228	0.228	0.000	0.000	0.000	0.000
242	C	207	LEU	0	0.001	-0.129	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	207	LEU	0	-0.036	0.122	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
244	C	208	PRO	0	0.013	-0.107	31.113	0.010	0.010	0.000	0.000	0.000	0.000
245	C	209	THR	0	0.001	0.011	32.345	0.012	0.012	0.000	0.000	0.000	0.000
246	C	209	THR	0	-0.039	0.068	32.053	0.004	0.004	0.000	0.000	0.000	0.000
247	C	210	GLU	0	0.185	-0.048	31.264	-0.015	-0.015	0.000	0.000	0.000	0.000
248	C	210	GLU	-1	-1.029	-0.863	32.196	-0.142	-0.142	0.000	0.000	0.000	0.000
249	C	211	SER	0	-0.025	-0.113	30.464	-0.013	-0.013	0.000	0.000	0.000	0.000
250	C	211	SER	0	-0.035	0.069	31.584	0.006	0.006	0.000	0.000	0.000	0.000
251	C	212	ASP	0	-0.038	-0.140	27.527	0.003	0.003	0.000	0.000	0.000	0.000
252	C	212	ASP	-1	-0.932	-0.825	27.127	-0.214	-0.214	0.000	0.000	0.000	0.000
253	C	213	ALA	0	0.180	-0.095	25.789	-0.023	-0.023	0.000	0.000	0.000	0.000
254	C	213	ALA	0	-0.037	0.126	25.928	0.003	0.003	0.000	0.000	0.000	0.000
255	C	214	PRO	0	-0.121	-0.145	22.792	-0.027	-0.027	0.000	0.000	0.000	0.000
256	C	215	ASN	0	0.105	0.039	21.288	-0.041	-0.041	0.000	0.000	0.000	0.000
257	C	215	ASN	0	-0.075	0.065	22.623	-0.014	-0.014	0.000	0.000	0.000	0.000
258	C	216	HIS	0	0.109	-0.086	21.399	-0.039	-0.039	0.000	0.000	0.000	0.000
259	C	216	HIS	0	-0.090	0.100	24.471	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	217	TYR	0	0.090	-0.113	20.963	-0.035	-0.035	0.000	0.000	0.000	0.000
261	C	217	TYR	0	-0.104	0.096	20.816	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	218	GLN	0	0.114	-0.096	17.611	-0.054	-0.054	0.000	0.000	0.000	0.000
263	C	218	GLN	0	-0.131	0.086	15.389	0.006	0.006	0.000	0.000	0.000	0.000
264	C	219	ALA	0	0.114	-0.085	16.523	-0.110	-0.110	0.000	0.000	0.000	0.000
265	C	219	ALA	0	-0.059	0.094	19.031	0.011	0.011	0.000	0.000	0.000	0.000
266	C	220	VAL	0	0.010	-0.090	17.600	-0.049	-0.049	0.000	0.000	0.000	0.000
267	C	220	VAL	0	-0.026	0.106	19.058	0.002	0.002	0.000	0.000	0.000	0.000
268	C	221	CYS	0	0.075	-0.129	15.674	-0.025	-0.025	0.000	0.000	0.000	0.000
269	C	221	CYS	0	-0.153	0.113	14.708	0.015	0.015	0.000	0.000	0.000	0.000
270	C	222	ARG	0	0.184	-0.050	12.893	-0.131	-0.131	0.000	0.000	0.000	0.000
271	C	222	ARG	1	0.802	1.046	12.342	0.675	0.675	0.000	0.000	0.000	0.000
272	C	223	ALA	0	0.032	-0.137	12.890	-0.175	-0.175	0.000	0.000	0.000	0.000
273	C	223	ALA	0	-0.085	0.131	16.670	0.023	0.023	0.000	0.000	0.000	0.000
274	C	224	LEU	0	0.128	-0.080	13.728	-0.076	-0.076	0.000	0.000	0.000	0.000
275	C	224	LEU	0	-0.111	0.085	13.345	0.024	0.024	0.000	0.000	0.000	0.000
276	C	225	PHE	0	0.132	-0.080	10.175	0.006	0.006	0.000	0.000	0.000	0.000
277	C	225	PHE	0	-0.158	0.080	4.925	-0.262	-0.211	-0.001	-0.009	-0.041	0.000
278	C	226	ALA	0	0.109	-0.085	9.756	-0.304	-0.304	0.000	0.000	0.000	0.000
279	C	226	ALA	0	-0.083	0.094	11.776	0.035	0.035	0.000	0.000	0.000	0.000
280	C	227	GLU	0	0.049	-0.119	11.302	-0.047	-0.047	0.000	0.000	0.000	0.000
281	C	227	GLU	-1	-0.999	-0.860	14.646	-0.579	-0.579	0.000	0.000	0.000	0.000
282	C	228	THR	0	0.035	-0.084	11.217	0.093	0.093	0.000	0.000	0.000	0.000
283	C	228	THR	0	-0.036	0.055	9.588	0.060	0.060	0.000	0.000	0.000	0.000
284	C	229	MET	0	0.027	-0.110	8.025	0.020	0.020	0.000	0.000	0.000	0.000
285	C	229	MET	0	-0.172	0.066	5.479	-0.917	-0.882	-0.001	-0.011	-0.023	0.000
286	C	230	GLU	0	0.112	-0.086	8.828	-0.039	-0.039	0.000	0.000	0.000	0.000
287	C	230	GLU	-1	-1.069	-0.888	13.222	-0.623	-0.623	0.000	0.000	0.000	0.000
288	C	231	LEU	0	0.017	-0.110	11.894	0.117	0.117	0.000	0.000	0.000	0.000
289	C	231	LEU	0	-0.123	0.099	12.475	0.028	0.028	0.000	0.000	0.000	0.000
290	C	232	HIS	0	-0.043	-0.115	8.551	0.007	0.007	0.000	0.000	0.000	0.000
291	C	232	HIS	0	0.032	0.006	7.834	-0.271	-0.271	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:37:ARG)