FMO DATABASE

FMODB ID: 4JLMN

Calculation Name: 3C5W-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C5W

Chain ID: P

ChEMBL ID:

UniProt ID: P30153

Base Structure: X-ray

Registration Date: 2023-09-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4314768.90188
FMO2-HF: Nuclear repulsion	4198630.885773
FMO2-HF: Total energy	-116138.016106
FMO2-MP2: Total energy	-116471.11041

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(P:39:ARG)

Summations of interaction energy for fragment #1(P:39: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.
-25.527	-22.541	0.08	-1.388	-1.678	0.009

Interaction energy analysis for fragmet #1(P:39:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.947 / q_NPA : 0.947

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	P	41	PHE	0	0.008	-0.014	3.708	2.021	3.322	-0.008	-0.625	-0.668	0.001
4	P	42	SER	0	0.005	-0.001	6.561	2.784	2.784	0.000	0.000	0.000	0.000
5	P	43	PRO	0	-0.010	-0.014	8.339	-0.211	-0.211	0.000	0.000	0.000	0.000
6	P	44	VAL	0	-0.007	0.006	9.181	-1.090	-1.090	0.000	0.000	0.000	0.000
7	P	45	PRO	0	-0.019	-0.004	11.830	0.914	0.914	0.000	0.000	0.000	0.000
8	P	46	TRP	0	0.112	0.039	15.472	-0.234	-0.234	0.000	0.000	0.000	0.000
9	P	47	SER	0	-0.040	-0.013	18.002	-0.089	-0.089	0.000	0.000	0.000	0.000
10	P	48	GLN	0	-0.025	-0.013	13.156	0.179	0.179	0.000	0.000	0.000	0.000
11	P	49	TYR	0	-0.069	-0.048	12.298	-0.292	-0.292	0.000	0.000	0.000	0.000
12	P	50	PHE	0	-0.027	-0.008	18.195	0.386	0.386	0.000	0.000	0.000	0.000
13	P	51	GLU	-1	-0.807	-0.879	21.710	-10.666	-10.666	0.000	0.000	0.000	0.000
14	P	52	SER	0	-0.064	-0.032	24.207	0.226	0.226	0.000	0.000	0.000	0.000
15	P	53	MET	0	-0.013	-0.010	25.419	-0.370	-0.370	0.000	0.000	0.000	0.000
16	P	54	GLU	-1	-0.903	-0.956	27.337	-8.194	-8.194	0.000	0.000	0.000	0.000
17	P	55	ASP	-1	-0.842	-0.916	30.608	-9.587	-9.587	0.000	0.000	0.000	0.000
18	P	56	VAL	0	0.035	0.016	32.463	0.167	0.167	0.000	0.000	0.000	0.000
19	P	57	GLU	-1	-0.871	-0.932	35.365	-7.449	-7.449	0.000	0.000	0.000	0.000
20	P	58	VAL	0	0.031	0.014	38.388	0.092	0.092	0.000	0.000	0.000	0.000
21	P	59	GLU	-1	-0.950	-0.962	40.699	-6.385	-6.385	0.000	0.000	0.000	0.000
22	P	60	ASN	0	-0.013	-0.027	41.948	0.102	0.102	0.000	0.000	0.000	0.000
23	P	61	GLU	-1	-0.935	-0.947	45.828	-5.946	-5.946	0.000	0.000	0.000	0.000
24	P	62	THR	0	-0.077	-0.048	45.217	0.008	0.008	0.000	0.000	0.000	0.000
25	P	63	GLY	0	-0.038	-0.026	44.703	0.042	0.042	0.000	0.000	0.000	0.000
26	P	64	LYS	1	0.873	0.952	38.885	7.411	7.411	0.000	0.000	0.000	0.000
27	P	65	ASP	-1	-0.832	-0.916	37.231	-7.484	-7.484	0.000	0.000	0.000	0.000
28	P	66	THR	0	-0.031	-0.026	33.340	0.078	0.078	0.000	0.000	0.000	0.000
29	P	67	PHE	0	0.028	0.005	32.784	-0.183	-0.183	0.000	0.000	0.000	0.000
30	P	68	ARG	1	0.861	0.987	25.468	10.042	10.042	0.000	0.000	0.000	0.000
31	P	69	VAL	0	-0.010	0.000	28.399	-0.060	-0.060	0.000	0.000	0.000	0.000
32	P	70	TYR	0	-0.009	-0.015	22.864	-0.177	-0.177	0.000	0.000	0.000	0.000
33	P	71	LYS	1	0.904	0.956	25.827	9.106	9.106	0.000	0.000	0.000	0.000
34	P	72	SER	0	-0.074	-0.078	24.159	-0.529	-0.529	0.000	0.000	0.000	0.000
35	P	73	GLY	0	0.096	0.060	26.231	0.169	0.169	0.000	0.000	0.000	0.000
36	P	74	SER	0	-0.010	-0.019	28.649	0.073	0.073	0.000	0.000	0.000	0.000
37	P	75	GLU	-1	-0.975	-0.986	32.214	-7.828	-7.828	0.000	0.000	0.000	0.000
38	P	76	GLY	0	0.036	0.018	32.966	-0.194	-0.194	0.000	0.000	0.000	0.000
39	P	77	PRO	0	-0.058	-0.025	33.776	0.051	0.051	0.000	0.000	0.000	0.000
40	P	78	VAL	0	0.009	0.006	32.181	-0.267	-0.267	0.000	0.000	0.000	0.000
41	P	79	LEU	0	-0.035	-0.020	27.933	0.164	0.164	0.000	0.000	0.000	0.000
42	P	80	LEU	0	0.007	0.008	29.665	-0.230	-0.230	0.000	0.000	0.000	0.000
43	P	81	LEU	0	-0.025	-0.023	24.708	0.017	0.017	0.000	0.000	0.000	0.000
44	P	82	LEU	0	0.022	0.014	28.136	-0.034	-0.034	0.000	0.000	0.000	0.000
45	P	83	HIS	0	-0.005	0.014	23.871	0.043	0.043	0.000	0.000	0.000	0.000
46	P	84	GLY	0	0.087	0.046	24.271	0.316	0.316	0.000	0.000	0.000	0.000
47	P	85	GLY	0	0.016	0.002	25.679	-0.028	-0.028	0.000	0.000	0.000	0.000
48	P	86	GLY	0	-0.064	-0.052	24.737	-0.279	-0.279	0.000	0.000	0.000	0.000
49	P	87	HIS	0	-0.069	-0.016	19.179	-0.646	-0.646	0.000	0.000	0.000	0.000
50	P	88	SER	0	0.035	0.011	21.004	0.101	0.101	0.000	0.000	0.000	0.000
51	P	89	ALA	0	0.037	0.009	22.292	-0.245	-0.245	0.000	0.000	0.000	0.000
52	P	90	LEU	0	0.010	-0.002	18.207	-0.100	-0.100	0.000	0.000	0.000	0.000
53	P	91	SER	0	-0.020	-0.011	18.135	-0.418	-0.418	0.000	0.000	0.000	0.000
54	P	92	TRP	0	-0.041	-0.021	18.960	-0.276	-0.276	0.000	0.000	0.000	0.000
55	P	93	ALA	0	-0.012	0.023	16.804	0.151	0.151	0.000	0.000	0.000	0.000
56	P	94	VAL	0	0.053	0.019	13.640	0.215	0.215	0.000	0.000	0.000	0.000
57	P	95	PHE	0	0.015	-0.001	16.908	0.198	0.198	0.000	0.000	0.000	0.000
58	P	96	THR	0	0.008	-0.010	20.133	0.446	0.446	0.000	0.000	0.000	0.000
59	P	97	ALA	0	0.046	0.029	17.793	0.321	0.321	0.000	0.000	0.000	0.000
60	P	98	ALA	0	-0.032	-0.012	19.026	0.162	0.162	0.000	0.000	0.000	0.000
61	P	99	ILE	0	-0.031	-0.028	20.669	0.327	0.327	0.000	0.000	0.000	0.000
62	P	100	ILE	0	0.044	0.029	23.481	0.368	0.368	0.000	0.000	0.000	0.000
63	P	101	SER	0	-0.090	-0.026	21.682	0.252	0.252	0.000	0.000	0.000	0.000
64	P	102	ARG	1	0.867	0.936	21.446	11.575	11.575	0.000	0.000	0.000	0.000
65	P	103	VAL	0	-0.021	-0.022	26.755	0.333	0.333	0.000	0.000	0.000	0.000
66	P	104	GLN	0	0.017	0.020	28.920	-0.144	-0.144	0.000	0.000	0.000	0.000
67	P	105	CYS	0	-0.062	-0.019	28.794	0.185	0.185	0.000	0.000	0.000	0.000
68	P	106	ARG	1	0.933	0.970	29.722	8.007	8.007	0.000	0.000	0.000	0.000
69	P	107	ILE	0	-0.011	0.004	24.964	0.080	0.080	0.000	0.000	0.000	0.000
70	P	108	VAL	0	0.012	-0.001	28.230	-0.028	-0.028	0.000	0.000	0.000	0.000
71	P	109	ALA	0	-0.003	0.009	24.708	0.129	0.129	0.000	0.000	0.000	0.000
72	P	110	LEU	0	0.016	-0.002	26.752	-0.117	-0.117	0.000	0.000	0.000	0.000
73	P	111	ASP	-1	-0.799	-0.895	25.185	-11.043	-11.043	0.000	0.000	0.000	0.000
74	P	112	LEU	0	0.029	0.003	27.793	0.314	0.314	0.000	0.000	0.000	0.000
75	P	113	ARG	1	0.922	0.932	30.011	7.453	7.453	0.000	0.000	0.000	0.000
76	P	114	SER	0	-0.068	-0.042	31.305	-0.055	-0.055	0.000	0.000	0.000	0.000
77	P	115	HIS	0	-0.045	-0.024	25.961	-0.393	-0.393	0.000	0.000	0.000	0.000
78	P	116	GLY	0	0.053	0.020	24.411	0.076	0.076	0.000	0.000	0.000	0.000
79	P	117	GLU	-1	-0.978	-1.000	25.187	-10.850	-10.850	0.000	0.000	0.000	0.000
80	P	118	THR	0	-0.043	-0.047	27.737	0.173	0.173	0.000	0.000	0.000	0.000
81	P	119	LYS	1	0.823	0.921	29.298	9.667	9.667	0.000	0.000	0.000	0.000
82	P	120	VAL	0	0.011	0.004	33.758	0.145	0.145	0.000	0.000	0.000	0.000
83	P	121	LYS	1	0.958	0.975	36.668	6.739	6.739	0.000	0.000	0.000	0.000
84	P	122	ASN	0	-0.029	-0.025	39.444	0.002	0.002	0.000	0.000	0.000	0.000
85	P	123	PRO	0	0.022	0.019	34.537	-0.022	-0.022	0.000	0.000	0.000	0.000
86	P	124	GLU	-1	-0.934	-0.971	35.266	-7.378	-7.378	0.000	0.000	0.000	0.000
87	P	125	ASP	-1	-0.831	-0.899	37.710	-7.028	-7.028	0.000	0.000	0.000	0.000
88	P	126	LEU	0	-0.019	-0.023	32.639	-0.140	-0.140	0.000	0.000	0.000	0.000
89	P	127	SER	0	0.045	0.025	36.482	-0.110	-0.110	0.000	0.000	0.000	0.000
90	P	128	ALA	0	0.021	-0.001	37.389	-0.133	-0.133	0.000	0.000	0.000	0.000
91	P	129	GLU	-1	-0.870	-0.952	38.465	-6.867	-6.867	0.000	0.000	0.000	0.000
92	P	130	THR	0	-0.031	-0.023	39.213	0.032	0.032	0.000	0.000	0.000	0.000
93	P	131	MET	0	-0.006	-0.001	31.630	-0.080	-0.080	0.000	0.000	0.000	0.000
94	P	132	ALA	0	0.022	0.016	36.139	-0.144	-0.144	0.000	0.000	0.000	0.000
95	P	133	LYS	1	0.924	0.957	38.079	6.482	6.482	0.000	0.000	0.000	0.000
96	P	134	ASP	-1	-0.821	-0.891	36.173	-7.600	-7.600	0.000	0.000	0.000	0.000
97	P	135	VAL	0	-0.030	-0.014	34.228	-0.069	-0.069	0.000	0.000	0.000	0.000
98	P	136	GLY	0	0.005	-0.003	36.271	-0.029	-0.029	0.000	0.000	0.000	0.000
99	P	137	ASN	0	0.039	0.010	39.720	0.125	0.125	0.000	0.000	0.000	0.000
100	P	138	VAL	0	-0.022	0.004	33.774	-0.002	-0.002	0.000	0.000	0.000	0.000
101	P	139	VAL	0	-0.031	-0.018	36.878	-0.051	-0.051	0.000	0.000	0.000	0.000
102	P	140	GLU	-1	-0.968	-0.989	38.437	-6.473	-6.473	0.000	0.000	0.000	0.000
103	P	141	ALA	0	0.011	-0.002	39.023	0.041	0.041	0.000	0.000	0.000	0.000
104	P	142	MET	0	-0.088	-0.031	32.737	-0.128	-0.128	0.000	0.000	0.000	0.000
105	P	143	TYR	0	-0.046	-0.035	34.904	-0.127	-0.127	0.000	0.000	0.000	0.000
106	P	144	GLY	0	0.087	0.065	40.808	0.119	0.119	0.000	0.000	0.000	0.000
107	P	145	ASP	-1	-0.955	-0.978	43.887	-6.349	-6.349	0.000	0.000	0.000	0.000
108	P	146	LEU	0	-0.085	-0.043	41.584	0.087	0.087	0.000	0.000	0.000	0.000
109	P	147	PRO	0	-0.002	0.011	40.918	-0.204	-0.204	0.000	0.000	0.000	0.000
110	P	148	PRO	0	-0.008	0.004	37.244	0.087	0.087	0.000	0.000	0.000	0.000
111	P	149	PRO	0	0.027	0.014	38.121	-0.040	-0.040	0.000	0.000	0.000	0.000
112	P	150	ILE	0	0.038	0.037	34.861	-0.230	-0.230	0.000	0.000	0.000	0.000
113	P	151	MET	0	-0.047	-0.003	31.628	0.124	0.124	0.000	0.000	0.000	0.000
114	P	152	LEU	0	0.017	0.018	32.789	-0.205	-0.205	0.000	0.000	0.000	0.000
115	P	153	ILE	0	-0.025	-0.019	27.148	0.013	0.013	0.000	0.000	0.000	0.000
116	P	154	GLY	0	0.043	0.030	28.872	-0.158	-0.158	0.000	0.000	0.000	0.000
117	P	155	HIS	0	-0.026	-0.034	23.109	0.019	0.019	0.000	0.000	0.000	0.000
118	P	156	ALA	0	0.046	-0.002	26.324	0.084	0.084	0.000	0.000	0.000	0.000
119	P	157	MET	0	-0.006	0.014	28.083	0.245	0.245	0.000	0.000	0.000	0.000
120	P	158	GLY	0	0.073	0.027	28.657	0.291	0.291	0.000	0.000	0.000	0.000
121	P	159	GLY	0	-0.048	-0.026	29.809	0.131	0.131	0.000	0.000	0.000	0.000
122	P	160	ALA	0	0.031	0.001	31.197	0.222	0.222	0.000	0.000	0.000	0.000
123	P	161	ILE	0	-0.011	0.010	33.035	0.232	0.232	0.000	0.000	0.000	0.000
124	P	162	ALA	0	0.037	0.032	32.543	0.205	0.205	0.000	0.000	0.000	0.000
125	P	163	VAL	0	0.006	0.003	34.578	0.184	0.184	0.000	0.000	0.000	0.000
126	P	164	HIS	0	-0.011	-0.009	37.339	0.297	0.297	0.000	0.000	0.000	0.000
127	P	165	THR	0	-0.017	-0.023	36.935	0.156	0.156	0.000	0.000	0.000	0.000
128	P	166	ALA	0	-0.015	-0.011	38.364	0.141	0.141	0.000	0.000	0.000	0.000
129	P	167	SER	0	-0.045	-0.026	40.129	0.182	0.182	0.000	0.000	0.000	0.000
130	P	168	SER	0	-0.043	-0.016	42.713	0.185	0.185	0.000	0.000	0.000	0.000
131	P	169	ASN	0	-0.081	-0.047	43.518	0.117	0.117	0.000	0.000	0.000	0.000
132	P	170	LEU	0	0.023	0.015	41.006	0.068	0.068	0.000	0.000	0.000	0.000
133	P	171	VAL	0	-0.013	0.002	37.777	-0.049	-0.049	0.000	0.000	0.000	0.000
134	P	172	PRO	0	0.028	0.022	41.186	0.021	0.021	0.000	0.000	0.000	0.000
135	P	173	SER	0	-0.013	-0.041	40.182	0.097	0.097	0.000	0.000	0.000	0.000
136	P	174	LEU	0	-0.065	-0.031	36.843	-0.103	-0.103	0.000	0.000	0.000	0.000
137	P	175	LEU	0	0.005	-0.002	37.379	0.136	0.136	0.000	0.000	0.000	0.000
138	P	176	GLY	0	-0.021	-0.017	36.630	0.050	0.050	0.000	0.000	0.000	0.000
139	P	177	LEU	0	0.006	0.000	34.629	-0.054	-0.054	0.000	0.000	0.000	0.000
140	P	178	CYS	0	-0.047	-0.014	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
141	P	179	MET	0	0.007	0.028	30.947	-0.059	-0.059	0.000	0.000	0.000	0.000
142	P	180	ILE	0	0.004	-0.017	24.317	-0.041	-0.041	0.000	0.000	0.000	0.000
143	P	181	ASP	-1	-0.748	-0.886	25.334	-10.145	-10.145	0.000	0.000	0.000	0.000
144	P	182	VAL	0	-0.029	0.011	27.630	-0.065	-0.065	0.000	0.000	0.000	0.000
145	P	183	VAL	0	-0.015	-0.009	30.723	0.144	0.144	0.000	0.000	0.000	0.000
146	P	184	GLU	-1	-0.798	-0.884	33.996	-6.952	-6.952	0.000	0.000	0.000	0.000
147	P	185	GLY	0	-0.022	-0.025	36.712	-0.035	-0.035	0.000	0.000	0.000	0.000
148	P	186	THR	0	-0.006	-0.013	32.953	-0.023	-0.023	0.000	0.000	0.000	0.000
149	P	187	ALA	0	-0.003	0.003	32.583	-0.126	-0.126	0.000	0.000	0.000	0.000
150	P	188	MET	0	-0.046	-0.032	33.553	-0.027	-0.027	0.000	0.000	0.000	0.000
151	P	189	ASP	-1	-0.902	-0.945	35.921	-7.279	-7.279	0.000	0.000	0.000	0.000
152	P	190	ALA	0	-0.044	-0.009	30.995	-0.079	-0.079	0.000	0.000	0.000	0.000
153	P	191	LEU	0	0.000	0.009	32.357	-0.225	-0.225	0.000	0.000	0.000	0.000
154	P	192	ASN	0	0.050	0.003	33.256	-0.139	-0.139	0.000	0.000	0.000	0.000
155	P	193	SER	0	-0.053	-0.013	30.430	-0.219	-0.219	0.000	0.000	0.000	0.000
156	P	194	MET	0	0.026	0.003	28.371	-0.416	-0.416	0.000	0.000	0.000	0.000
157	P	195	GLN	0	-0.001	0.007	28.934	-0.438	-0.438	0.000	0.000	0.000	0.000
158	P	196	ASN	0	-0.075	-0.045	30.118	-0.017	-0.017	0.000	0.000	0.000	0.000
159	P	197	PHE	0	0.033	0.019	21.066	-0.214	-0.214	0.000	0.000	0.000	0.000
160	P	198	LEU	0	0.031	0.021	25.391	-0.364	-0.364	0.000	0.000	0.000	0.000
161	P	199	ARG	1	0.864	0.940	26.592	8.091	8.091	0.000	0.000	0.000	0.000
162	P	200	GLY	0	0.005	0.002	26.345	0.170	0.170	0.000	0.000	0.000	0.000
163	P	201	ARG	1	0.855	0.954	21.938	10.833	10.833	0.000	0.000	0.000	0.000
164	P	202	PRO	0	0.023	0.022	19.219	0.344	0.344	0.000	0.000	0.000	0.000
165	P	203	LYS	1	0.970	0.987	22.463	9.913	9.913	0.000	0.000	0.000	0.000
166	P	204	THR	0	-0.052	-0.024	22.801	0.098	0.098	0.000	0.000	0.000	0.000
167	P	205	PHE	0	0.023	0.011	17.122	-0.388	-0.388	0.000	0.000	0.000	0.000
168	P	206	LYS	1	0.931	0.958	17.583	15.141	15.141	0.000	0.000	0.000	0.000
169	P	207	SER	0	0.049	0.021	13.904	0.357	0.357	0.000	0.000	0.000	0.000
170	P	208	LEU	0	0.066	0.030	14.440	0.087	0.087	0.000	0.000	0.000	0.000
171	P	209	GLU	-1	-0.815	-0.909	9.845	-21.969	-21.969	0.000	0.000	0.000	0.000
172	P	210	ASN	0	-0.047	-0.026	10.838	0.488	0.488	0.000	0.000	0.000	0.000
173	P	211	ALA	0	0.013	0.019	13.154	0.289	0.289	0.000	0.000	0.000	0.000
174	P	212	ILE	0	0.030	0.022	8.480	0.364	0.364	0.000	0.000	0.000	0.000
175	P	213	GLU	-1	-0.925	-0.951	8.790	-24.342	-24.342	0.000	0.000	0.000	0.000
176	P	214	TRP	0	-0.020	-0.025	9.993	0.545	0.545	0.000	0.000	0.000	0.000
177	P	215	SER	0	-0.013	-0.017	11.928	0.597	0.597	0.000	0.000	0.000	0.000
178	P	216	VAL	0	0.031	0.021	8.379	0.429	0.429	0.000	0.000	0.000	0.000
179	P	217	LYS	1	0.848	0.915	9.940	22.759	22.759	0.000	0.000	0.000	0.000
180	P	218	SER	0	-0.090	-0.039	12.577	0.845	0.845	0.000	0.000	0.000	0.000
181	P	219	GLY	0	0.019	0.013	14.544	0.695	0.695	0.000	0.000	0.000	0.000
182	P	220	GLN	0	-0.081	-0.039	15.800	-0.129	-0.129	0.000	0.000	0.000	0.000
183	P	221	ILE	0	-0.013	-0.004	12.459	0.436	0.436	0.000	0.000	0.000	0.000
184	P	222	ARG	1	0.832	0.911	12.482	12.647	12.647	0.000	0.000	0.000	0.000
185	P	223	ASN	0	0.010	0.017	10.604	-1.826	-1.826	0.000	0.000	0.000	0.000
186	P	224	LEU	0	0.000	0.002	3.703	0.054	0.214	0.002	-0.034	-0.128	0.000
187	P	225	GLU	-1	-0.894	-0.941	7.898	-19.066	-19.066	0.000	0.000	0.000	0.000
188	P	226	SER	0	0.008	-0.019	9.234	0.500	0.500	0.000	0.000	0.000	0.000
189	P	227	ALA	0	0.030	0.015	9.753	0.457	0.457	0.000	0.000	0.000	0.000
190	P	228	ARG	1	0.904	0.936	3.058	26.057	27.582	0.086	-0.729	-0.882	0.008
191	P	229	VAL	0	0.010	0.020	10.344	0.178	0.178	0.000	0.000	0.000	0.000
192	P	230	SER	0	-0.007	-0.014	13.811	0.631	0.631	0.000	0.000	0.000	0.000
193	P	231	MET	0	-0.043	-0.010	13.605	0.915	0.915	0.000	0.000	0.000	0.000
194	P	232	VAL	0	0.002	-0.011	15.167	0.424	0.424	0.000	0.000	0.000	0.000
195	P	233	GLY	0	0.022	0.011	17.503	0.574	0.574	0.000	0.000	0.000	0.000
196	P	234	GLN	0	0.024	0.022	17.441	0.764	0.764	0.000	0.000	0.000	0.000
197	P	235	VAL	0	-0.048	-0.017	18.122	0.497	0.497	0.000	0.000	0.000	0.000
198	P	236	LYS	1	0.974	1.009	21.051	10.131	10.131	0.000	0.000	0.000	0.000
199	P	237	GLN	0	0.010	-0.015	21.416	0.159	0.159	0.000	0.000	0.000	0.000
200	P	238	CYS	0	-0.031	-0.011	23.906	0.472	0.472	0.000	0.000	0.000	0.000
201	P	239	GLU	-1	-0.853	-0.921	22.375	-12.806	-12.806	0.000	0.000	0.000	0.000
202	P	240	GLY	0	-0.057	-0.007	24.957	-0.120	-0.120	0.000	0.000	0.000	0.000
203	P	283	LYS	1	0.838	0.897	26.575	10.172	10.172	0.000	0.000	0.000	0.000
204	P	284	PRO	0	0.059	0.035	22.668	-0.307	-0.307	0.000	0.000	0.000	0.000
205	P	285	TYR	0	0.060	0.028	17.923	0.344	0.344	0.000	0.000	0.000	0.000
206	P	286	THR	0	-0.011	-0.011	21.753	0.146	0.146	0.000	0.000	0.000	0.000
207	P	287	TRP	0	-0.032	-0.028	19.134	-0.187	-0.187	0.000	0.000	0.000	0.000
208	P	288	ARG	1	0.758	0.884	21.875	12.113	12.113	0.000	0.000	0.000	0.000
209	P	289	ILE	0	0.053	0.038	25.356	0.332	0.332	0.000	0.000	0.000	0.000
210	P	290	GLU	-1	-0.941	-0.969	27.127	-9.089	-9.089	0.000	0.000	0.000	0.000
211	P	291	LEU	0	0.025	-0.007	26.083	0.283	0.283	0.000	0.000	0.000	0.000
212	P	292	ALA	0	0.032	0.028	29.308	0.178	0.178	0.000	0.000	0.000	0.000
213	P	293	LYS	1	0.901	0.958	31.397	8.427	8.427	0.000	0.000	0.000	0.000
214	P	294	THR	0	-0.044	-0.034	31.793	0.212	0.212	0.000	0.000	0.000	0.000
215	P	295	GLU	-1	-0.870	-0.940	34.302	-7.585	-7.585	0.000	0.000	0.000	0.000
216	P	296	LYS	1	0.893	0.950	35.463	7.345	7.345	0.000	0.000	0.000	0.000
217	P	297	TYR	0	-0.019	-0.009	36.344	0.206	0.206	0.000	0.000	0.000	0.000
218	P	298	TRP	0	-0.022	-0.004	31.010	-0.036	-0.036	0.000	0.000	0.000	0.000
219	P	299	ASP	-1	-0.847	-0.928	36.200	-6.785	-6.785	0.000	0.000	0.000	0.000
220	P	300	GLY	0	0.036	0.005	39.453	0.066	0.066	0.000	0.000	0.000	0.000
221	P	301	TRP	0	-0.076	-0.023	31.269	-0.137	-0.137	0.000	0.000	0.000	0.000
222	P	302	PHE	0	0.023	-0.013	31.570	-0.051	-0.051	0.000	0.000	0.000	0.000
223	P	303	ARG	1	0.892	0.947	37.087	6.632	6.632	0.000	0.000	0.000	0.000
224	P	304	GLY	0	-0.027	-0.015	40.837	0.024	0.024	0.000	0.000	0.000	0.000
225	P	305	LEU	0	0.018	0.024	34.543	0.044	0.044	0.000	0.000	0.000	0.000
226	P	306	SER	0	-0.015	-0.037	38.734	-0.117	-0.117	0.000	0.000	0.000	0.000
227	P	307	ASN	0	0.046	0.001	39.842	-0.040	-0.040	0.000	0.000	0.000	0.000
228	P	308	LEU	0	-0.017	0.013	40.609	0.078	0.078	0.000	0.000	0.000	0.000
229	P	309	PHE	0	0.037	0.006	35.482	0.045	0.045	0.000	0.000	0.000	0.000
230	P	310	LEU	0	-0.073	-0.053	39.698	0.027	0.027	0.000	0.000	0.000	0.000
231	P	311	SER	0	-0.092	-0.026	42.290	0.126	0.126	0.000	0.000	0.000	0.000
232	P	312	CYS	0	0.002	0.013	41.006	0.077	0.077	0.000	0.000	0.000	0.000
233	P	313	PRO	0	-0.006	0.017	42.634	-0.109	-0.109	0.000	0.000	0.000	0.000
234	P	314	ILE	0	0.005	-0.002	38.986	0.061	0.061	0.000	0.000	0.000	0.000
235	P	315	PRO	0	-0.013	-0.006	38.681	-0.052	-0.052	0.000	0.000	0.000	0.000
236	P	316	LYS	1	0.874	0.944	36.689	6.790	6.790	0.000	0.000	0.000	0.000
237	P	317	LEU	0	-0.031	-0.023	29.999	0.014	0.014	0.000	0.000	0.000	0.000
238	P	318	LEU	0	0.002	0.010	31.741	-0.042	-0.042	0.000	0.000	0.000	0.000
239	P	319	LEU	0	-0.013	-0.006	25.923	-0.048	-0.048	0.000	0.000	0.000	0.000
240	P	320	LEU	0	0.033	0.019	27.503	-0.048	-0.048	0.000	0.000	0.000	0.000
241	P	321	ALA	0	0.022	0.022	23.517	-0.107	-0.107	0.000	0.000	0.000	0.000
242	P	322	GLY	0	0.014	-0.010	25.142	-0.152	-0.152	0.000	0.000	0.000	0.000
243	P	323	VAL	0	0.017	-0.005	28.262	0.121	0.121	0.000	0.000	0.000	0.000
244	P	324	ASP	-1	-0.885	-0.942	29.399	-8.997	-8.997	0.000	0.000	0.000	0.000
245	P	325	ARG	1	0.832	0.909	24.595	9.969	9.969	0.000	0.000	0.000	0.000
246	P	326	LEU	0	-0.025	-0.001	31.869	0.126	0.126	0.000	0.000	0.000	0.000
247	P	327	ASP	-1	-0.705	-0.812	35.327	-7.183	-7.183	0.000	0.000	0.000	0.000
248	P	328	LYS	1	0.947	0.961	38.379	6.341	6.341	0.000	0.000	0.000	0.000
249	P	329	ASP	-1	-0.854	-0.930	41.789	-6.391	-6.391	0.000	0.000	0.000	0.000
250	P	330	LEU	0	0.010	0.003	35.850	0.070	0.070	0.000	0.000	0.000	0.000
251	P	331	THR	0	-0.033	-0.014	39.184	-0.084	-0.084	0.000	0.000	0.000	0.000
252	P	332	ILE	0	-0.034	-0.022	40.261	0.063	0.063	0.000	0.000	0.000	0.000
253	P	333	GLY	0	0.011	0.001	42.119	0.073	0.073	0.000	0.000	0.000	0.000
254	P	334	GLN	0	0.013	-0.007	37.472	0.017	0.017	0.000	0.000	0.000	0.000
255	P	335	MET	0	-0.045	-0.017	40.276	-0.054	-0.054	0.000	0.000	0.000	0.000
256	P	336	GLN	0	-0.044	-0.022	42.685	0.061	0.061	0.000	0.000	0.000	0.000
257	P	337	GLY	0	-0.011	0.007	42.020	0.088	0.088	0.000	0.000	0.000	0.000
258	P	338	LYS	1	0.906	0.954	42.521	6.250	6.250	0.000	0.000	0.000	0.000
259	P	339	PHE	0	-0.063	-0.026	35.790	0.001	0.001	0.000	0.000	0.000	0.000
260	P	340	GLN	0	-0.006	-0.002	33.114	0.128	0.128	0.000	0.000	0.000	0.000
261	P	341	MET	0	0.041	0.017	32.281	-0.098	-0.098	0.000	0.000	0.000	0.000
262	P	342	GLN	0	-0.015	0.007	28.705	0.220	0.220	0.000	0.000	0.000	0.000
263	P	343	VAL	0	0.016	0.010	27.590	-0.076	-0.076	0.000	0.000	0.000	0.000
264	P	344	LEU	0	-0.021	-0.026	22.645	-0.141	-0.141	0.000	0.000	0.000	0.000
265	P	345	PRO	0	0.042	0.022	23.052	-0.296	-0.296	0.000	0.000	0.000	0.000
266	P	346	GLN	0	-0.016	-0.013	19.031	-0.491	-0.491	0.000	0.000	0.000	0.000
267	P	347	CYS	0	-0.063	-0.003	18.401	-0.719	-0.719	0.000	0.000	0.000	0.000
268	P	348	GLY	0	-0.006	-0.008	18.752	0.302	0.302	0.000	0.000	0.000	0.000
269	P	349	HIS	0	-0.021	-0.039	20.003	0.204	0.204	0.000	0.000	0.000	0.000
270	P	350	ALA	0	0.033	0.041	18.223	0.405	0.405	0.000	0.000	0.000	0.000
271	P	351	VAL	0	0.054	0.018	18.665	-0.506	-0.506	0.000	0.000	0.000	0.000
272	P	352	HIS	0	0.002	-0.004	19.724	-0.176	-0.176	0.000	0.000	0.000	0.000
273	P	353	GLU	-1	-0.774	-0.874	15.506	-14.679	-14.679	0.000	0.000	0.000	0.000
274	P	354	ASP	-1	-0.806	-0.925	14.991	-14.922	-14.922	0.000	0.000	0.000	0.000
275	P	355	ALA	0	-0.026	-0.017	15.547	-0.526	-0.526	0.000	0.000	0.000	0.000
276	P	356	PRO	0	0.021	0.011	15.462	0.640	0.640	0.000	0.000	0.000	0.000
277	P	357	ASP	-1	-0.895	-0.953	17.600	-12.788	-12.788	0.000	0.000	0.000	0.000
278	P	358	LYS	1	0.980	0.969	19.483	12.082	12.082	0.000	0.000	0.000	0.000
279	P	359	VAL	0	0.013	0.021	21.654	0.503	0.503	0.000	0.000	0.000	0.000
280	P	360	ALA	0	0.017	0.011	22.479	0.454	0.454	0.000	0.000	0.000	0.000
281	P	361	GLU	-1	-0.973	-0.987	23.919	-9.905	-9.905	0.000	0.000	0.000	0.000
282	P	362	ALA	0	-0.003	0.004	25.830	0.399	0.399	0.000	0.000	0.000	0.000
283	P	363	VAL	0	0.023	-0.001	27.239	0.373	0.373	0.000	0.000	0.000	0.000
284	P	364	ALA	0	0.027	0.024	27.814	0.281	0.281	0.000	0.000	0.000	0.000
285	P	365	THR	0	-0.005	-0.006	29.648	0.344	0.344	0.000	0.000	0.000	0.000
286	P	366	PHE	0	-0.069	-0.029	31.795	0.303	0.303	0.000	0.000	0.000	0.000
287	P	367	LEU	0	0.031	0.000	30.889	0.281	0.281	0.000	0.000	0.000	0.000
288	P	368	ILE	0	0.030	0.019	31.993	0.243	0.243	0.000	0.000	0.000	0.000
289	P	369	ARG	1	0.901	0.955	35.604	7.611	7.611	0.000	0.000	0.000	0.000
290	P	370	HIS	0	-0.080	-0.041	37.123	0.351	0.351	0.000	0.000	0.000	0.000
291	P	371	ARG	1	0.909	0.962	38.640	7.030	7.030	0.000	0.000	0.000	0.000
292	P	372	PHE	0	0.025	0.010	36.552	0.107	0.107	0.000	0.000	0.000	0.000
293	P	373	ALA	0	-0.022	-0.017	33.799	-0.056	-0.056	0.000	0.000	0.000	0.000
294	P	374	GLU	-1	-0.913	-0.945	34.786	-7.360	-7.360	0.000	0.000	0.000	0.000
295	P	375	PRO	0	-0.019	-0.020	31.874	-0.254	-0.254	0.000	0.000	0.000	0.000
296	P	376	ILE	0	-0.029	0.003	27.648	0.220	0.220	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:39:ARG)