FMO DATABASE

FMODB ID: 5JNLZ

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4320310.038727
FMO2-HF: Nuclear repulsion	4204170.330744
FMO2-HF: Total energy	-116139.707984
FMO2-MP2: Total energy	-116472.829146

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.
-17.656	-15.697	0.005	-0.817	-1.149	0.002

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 : 0.953 / q_NPA : 0.955

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	0.013	-0.005	3.729	2.596	3.876	-0.011	-0.617	-0.653	0.001
4	P	42	SER	0	0.013	0.000	6.552	2.488	2.488	0.000	0.000	0.000	0.000
5	P	43	PRO	0	0.023	-0.001	8.260	-0.387	-0.387	0.000	0.000	0.000	0.000
6	P	44	VAL	0	-0.009	0.007	9.414	-1.232	-1.232	0.000	0.000	0.000	0.000
7	P	45	PRO	0	-0.009	0.001	11.952	0.919	0.919	0.000	0.000	0.000	0.000
8	P	46	TRP	0	0.121	0.040	15.642	-0.226	-0.226	0.000	0.000	0.000	0.000
9	P	47	SER	0	-0.038	-0.012	18.182	-0.093	-0.093	0.000	0.000	0.000	0.000
10	P	48	GLN	0	-0.043	-0.020	13.407	-0.227	-0.227	0.000	0.000	0.000	0.000
11	P	49	TYR	0	-0.084	-0.072	12.414	-0.259	-0.259	0.000	0.000	0.000	0.000
12	P	50	PHE	0	-0.022	-0.010	18.309	0.382	0.382	0.000	0.000	0.000	0.000
13	P	51	GLU	-1	-0.796	-0.861	21.841	-10.792	-10.792	0.000	0.000	0.000	0.000
14	P	52	SER	0	-0.070	-0.036	24.339	0.229	0.229	0.000	0.000	0.000	0.000
15	P	53	MET	0	-0.028	-0.012	25.592	-0.368	-0.368	0.000	0.000	0.000	0.000
16	P	54	GLU	-1	-0.856	-0.916	27.513	-8.278	-8.278	0.000	0.000	0.000	0.000
17	P	55	ASP	-1	-0.807	-0.876	30.450	-9.734	-9.734	0.000	0.000	0.000	0.000
18	P	56	VAL	0	0.024	0.010	32.646	0.167	0.167	0.000	0.000	0.000	0.000
19	P	57	GLU	-1	-0.828	-0.906	35.550	-7.494	-7.494	0.000	0.000	0.000	0.000
20	P	58	VAL	0	0.016	0.008	38.284	0.094	0.094	0.000	0.000	0.000	0.000
21	P	59	GLU	-1	-0.938	-0.958	40.706	-6.450	-6.450	0.000	0.000	0.000	0.000
22	P	60	ASN	0	-0.042	-0.039	41.994	0.110	0.110	0.000	0.000	0.000	0.000
23	P	61	GLU	-1	-0.936	-0.948	45.835	-5.961	-5.961	0.000	0.000	0.000	0.000
24	P	62	THR	0	-0.078	-0.047	45.026	0.013	0.013	0.000	0.000	0.000	0.000
25	P	63	GLY	0	-0.023	-0.022	44.713	0.040	0.040	0.000	0.000	0.000	0.000
26	P	64	LYS	1	0.835	0.922	39.145	7.406	7.406	0.000	0.000	0.000	0.000
27	P	65	ASP	-1	-0.858	-0.924	37.364	-7.485	-7.485	0.000	0.000	0.000	0.000
28	P	66	THR	0	0.002	-0.006	33.306	0.115	0.115	0.000	0.000	0.000	0.000
29	P	67	PHE	0	-0.003	-0.012	32.806	-0.190	-0.190	0.000	0.000	0.000	0.000
30	P	68	ARG	1	0.803	0.900	25.619	10.123	10.123	0.000	0.000	0.000	0.000
31	P	69	VAL	0	-0.014	-0.007	28.404	-0.055	-0.055	0.000	0.000	0.000	0.000
32	P	70	TYR	0	-0.015	-0.016	23.345	-0.185	-0.185	0.000	0.000	0.000	0.000
33	P	71	LYS	1	0.856	0.915	25.981	9.135	9.135	0.000	0.000	0.000	0.000
34	P	72	SER	0	-0.062	-0.068	24.207	-0.465	-0.465	0.000	0.000	0.000	0.000
35	P	73	GLY	0	0.093	0.048	26.335	0.169	0.169	0.000	0.000	0.000	0.000
36	P	74	SER	0	-0.038	-0.055	28.729	0.039	0.039	0.000	0.000	0.000	0.000
37	P	75	GLU	-1	-0.896	-0.929	32.296	-8.217	-8.217	0.000	0.000	0.000	0.000
38	P	76	GLY	0	0.035	0.021	33.021	-0.184	-0.184	0.000	0.000	0.000	0.000
39	P	77	PRO	0	-0.044	-0.018	33.706	0.057	0.057	0.000	0.000	0.000	0.000
40	P	78	VAL	0	0.011	0.008	32.313	-0.274	-0.274	0.000	0.000	0.000	0.000
41	P	79	LEU	0	-0.025	-0.016	28.177	0.169	0.169	0.000	0.000	0.000	0.000
42	P	80	LEU	0	0.000	0.006	29.661	-0.232	-0.232	0.000	0.000	0.000	0.000
43	P	81	LEU	0	-0.013	-0.016	24.752	0.018	0.018	0.000	0.000	0.000	0.000
44	P	82	LEU	0	0.024	0.013	28.136	-0.038	-0.038	0.000	0.000	0.000	0.000
45	P	83	HIS	0	0.005	0.017	23.780	0.039	0.039	0.000	0.000	0.000	0.000
46	P	84	GLY	0	0.079	0.045	24.271	0.323	0.323	0.000	0.000	0.000	0.000
47	P	85	GLY	0	0.019	-0.003	25.680	-0.032	-0.032	0.000	0.000	0.000	0.000
48	P	86	GLY	0	-0.073	-0.053	24.741	-0.281	-0.281	0.000	0.000	0.000	0.000
49	P	87	HIS	0	-0.063	-0.017	18.857	-0.612	-0.612	0.000	0.000	0.000	0.000
50	P	88	SER	0	0.028	0.009	20.804	0.140	0.140	0.000	0.000	0.000	0.000
51	P	89	ALA	0	0.033	0.005	22.295	-0.236	-0.236	0.000	0.000	0.000	0.000
52	P	90	LEU	0	0.005	-0.005	18.290	-0.128	-0.128	0.000	0.000	0.000	0.000
53	P	91	SER	0	-0.031	-0.032	18.136	-0.422	-0.422	0.000	0.000	0.000	0.000
54	P	92	TRP	0	-0.041	-0.024	18.957	-0.268	-0.268	0.000	0.000	0.000	0.000
55	P	93	ALA	0	-0.017	0.019	16.812	0.165	0.165	0.000	0.000	0.000	0.000
56	P	94	VAL	0	0.052	0.019	13.659	0.247	0.247	0.000	0.000	0.000	0.000
57	P	95	PHE	0	0.015	-0.003	16.903	0.223	0.223	0.000	0.000	0.000	0.000
58	P	96	THR	0	0.010	-0.004	20.124	0.455	0.455	0.000	0.000	0.000	0.000
59	P	97	ALA	0	0.039	0.024	17.804	0.325	0.325	0.000	0.000	0.000	0.000
60	P	98	ALA	0	-0.032	-0.006	18.947	0.173	0.173	0.000	0.000	0.000	0.000
61	P	99	ILE	0	-0.031	-0.026	20.636	0.342	0.342	0.000	0.000	0.000	0.000
62	P	100	ILE	0	0.039	0.028	23.455	0.377	0.377	0.000	0.000	0.000	0.000
63	P	101	SER	0	-0.083	-0.032	21.524	0.235	0.235	0.000	0.000	0.000	0.000
64	P	102	ARG	1	0.762	0.858	21.025	11.676	11.676	0.000	0.000	0.000	0.000
65	P	103	VAL	0	-0.021	-0.025	26.726	0.343	0.343	0.000	0.000	0.000	0.000
66	P	104	GLN	0	0.003	0.012	28.932	-0.142	-0.142	0.000	0.000	0.000	0.000
67	P	105	CYS	0	-0.084	-0.031	28.811	0.199	0.199	0.000	0.000	0.000	0.000
68	P	106	ARG	1	0.903	0.958	29.806	8.017	8.017	0.000	0.000	0.000	0.000
69	P	107	ILE	0	-0.003	0.004	24.953	0.093	0.093	0.000	0.000	0.000	0.000
70	P	108	VAL	0	0.010	0.000	28.320	-0.030	-0.030	0.000	0.000	0.000	0.000
71	P	109	ALA	0	-0.007	0.007	24.681	0.133	0.133	0.000	0.000	0.000	0.000
72	P	110	LEU	0	0.018	-0.002	26.753	-0.123	-0.123	0.000	0.000	0.000	0.000
73	P	111	ASP	-1	-0.800	-0.904	25.131	-11.112	-11.112	0.000	0.000	0.000	0.000
74	P	112	LEU	0	0.030	0.006	27.799	0.314	0.314	0.000	0.000	0.000	0.000
75	P	113	ARG	1	0.917	0.934	30.018	7.466	7.466	0.000	0.000	0.000	0.000
76	P	114	SER	0	-0.071	-0.048	31.315	-0.061	-0.061	0.000	0.000	0.000	0.000
77	P	115	HIS	0	-0.041	-0.020	26.038	-0.411	-0.411	0.000	0.000	0.000	0.000
78	P	116	GLY	0	0.066	0.027	24.419	0.067	0.067	0.000	0.000	0.000	0.000
79	P	117	GLU	-1	-0.923	-0.952	25.033	-10.990	-10.990	0.000	0.000	0.000	0.000
80	P	118	THR	0	-0.010	0.007	27.748	0.166	0.166	0.000	0.000	0.000	0.000
81	P	119	LYS	1	0.809	0.911	29.028	9.802	9.802	0.000	0.000	0.000	0.000
82	P	120	VAL	0	0.043	0.020	33.770	0.151	0.151	0.000	0.000	0.000	0.000
83	P	121	LYS	1	0.964	0.982	36.679	6.811	6.811	0.000	0.000	0.000	0.000
84	P	122	ASN	0	-0.017	-0.025	39.457	-0.030	-0.030	0.000	0.000	0.000	0.000
85	P	123	PRO	0	0.011	0.016	34.483	-0.017	-0.017	0.000	0.000	0.000	0.000
86	P	124	GLU	-1	-0.830	-0.903	35.276	-7.600	-7.600	0.000	0.000	0.000	0.000
87	P	125	ASP	-1	-0.814	-0.860	37.720	-7.074	-7.074	0.000	0.000	0.000	0.000
88	P	126	LEU	0	-0.025	-0.027	32.636	-0.136	-0.136	0.000	0.000	0.000	0.000
89	P	127	SER	0	0.024	-0.001	36.487	-0.096	-0.096	0.000	0.000	0.000	0.000
90	P	128	ALA	0	0.021	-0.002	37.391	-0.132	-0.132	0.000	0.000	0.000	0.000
91	P	129	GLU	-1	-0.862	-0.945	38.467	-6.872	-6.872	0.000	0.000	0.000	0.000
92	P	130	THR	0	-0.025	-0.026	38.735	0.028	0.028	0.000	0.000	0.000	0.000
93	P	131	MET	0	-0.017	-0.008	31.791	-0.080	-0.080	0.000	0.000	0.000	0.000
94	P	132	ALA	0	0.015	0.015	36.141	-0.146	-0.146	0.000	0.000	0.000	0.000
95	P	133	LYS	1	0.881	0.931	38.080	6.698	6.698	0.000	0.000	0.000	0.000
96	P	134	ASP	-1	-0.800	-0.885	36.141	-7.687	-7.687	0.000	0.000	0.000	0.000
97	P	135	VAL	0	-0.032	-0.019	33.711	-0.067	-0.067	0.000	0.000	0.000	0.000
98	P	136	GLY	0	0.008	0.000	36.273	-0.024	-0.024	0.000	0.000	0.000	0.000
99	P	137	ASN	0	0.052	0.026	39.635	0.166	0.166	0.000	0.000	0.000	0.000
100	P	138	VAL	0	0.002	0.012	33.752	0.004	0.004	0.000	0.000	0.000	0.000
101	P	139	VAL	0	-0.020	-0.014	36.744	-0.047	-0.047	0.000	0.000	0.000	0.000
102	P	140	GLU	-1	-0.969	-0.987	38.438	-6.509	-6.509	0.000	0.000	0.000	0.000
103	P	141	ALA	0	0.002	-0.007	39.042	0.045	0.045	0.000	0.000	0.000	0.000
104	P	142	MET	0	-0.086	-0.027	32.861	-0.129	-0.129	0.000	0.000	0.000	0.000
105	P	143	TYR	0	-0.030	-0.031	35.004	-0.110	-0.110	0.000	0.000	0.000	0.000
106	P	144	GLY	0	0.069	0.054	40.942	0.125	0.125	0.000	0.000	0.000	0.000
107	P	145	ASP	-1	-0.954	-0.967	44.008	-6.263	-6.263	0.000	0.000	0.000	0.000
108	P	146	LEU	0	-0.089	-0.052	41.950	0.085	0.085	0.000	0.000	0.000	0.000
109	P	147	PRO	0	0.001	0.014	41.021	-0.203	-0.203	0.000	0.000	0.000	0.000
110	P	148	PRO	0	-0.011	0.006	37.413	0.103	0.103	0.000	0.000	0.000	0.000
111	P	149	PRO	0	0.023	0.003	38.208	-0.041	-0.041	0.000	0.000	0.000	0.000
112	P	150	ILE	0	0.025	0.032	34.879	-0.227	-0.227	0.000	0.000	0.000	0.000
113	P	151	MET	0	-0.039	0.004	31.670	0.151	0.151	0.000	0.000	0.000	0.000
114	P	152	LEU	0	0.026	0.018	32.783	-0.202	-0.202	0.000	0.000	0.000	0.000
115	P	153	ILE	0	-0.028	-0.022	27.144	0.019	0.019	0.000	0.000	0.000	0.000
116	P	154	GLY	0	0.045	0.032	28.868	-0.160	-0.160	0.000	0.000	0.000	0.000
117	P	155	HIS	0	-0.015	-0.023	23.293	-0.024	-0.024	0.000	0.000	0.000	0.000
118	P	156	ALA	0	0.033	-0.003	26.285	0.077	0.077	0.000	0.000	0.000	0.000
119	P	157	MET	0	-0.015	0.019	28.080	0.231	0.231	0.000	0.000	0.000	0.000
120	P	158	GLY	0	0.080	0.029	28.658	0.292	0.292	0.000	0.000	0.000	0.000
121	P	159	GLY	0	-0.047	-0.025	29.791	0.134	0.134	0.000	0.000	0.000	0.000
122	P	160	ALA	0	0.039	0.008	31.193	0.224	0.224	0.000	0.000	0.000	0.000
123	P	161	ILE	0	-0.018	0.012	33.057	0.236	0.236	0.000	0.000	0.000	0.000
124	P	162	ALA	0	0.037	0.035	32.514	0.208	0.208	0.000	0.000	0.000	0.000
125	P	163	VAL	0	0.005	0.004	34.575	0.186	0.186	0.000	0.000	0.000	0.000
126	P	164	HIS	0	-0.013	-0.010	37.335	0.310	0.310	0.000	0.000	0.000	0.000
127	P	165	THR	0	-0.024	-0.020	36.933	0.164	0.164	0.000	0.000	0.000	0.000
128	P	166	ALA	0	-0.013	-0.013	38.305	0.142	0.142	0.000	0.000	0.000	0.000
129	P	167	SER	0	-0.033	-0.025	40.124	0.185	0.185	0.000	0.000	0.000	0.000
130	P	168	SER	0	-0.060	-0.027	42.717	0.183	0.183	0.000	0.000	0.000	0.000
131	P	169	ASN	0	-0.080	-0.045	43.495	0.153	0.153	0.000	0.000	0.000	0.000
132	P	170	LEU	0	0.028	0.015	41.108	0.065	0.065	0.000	0.000	0.000	0.000
133	P	171	VAL	0	-0.022	-0.006	37.740	-0.046	-0.046	0.000	0.000	0.000	0.000
134	P	172	PRO	0	0.022	0.019	41.184	0.017	0.017	0.000	0.000	0.000	0.000
135	P	173	SER	0	-0.007	-0.027	40.067	0.100	0.100	0.000	0.000	0.000	0.000
136	P	174	LEU	0	-0.069	-0.032	36.980	-0.103	-0.103	0.000	0.000	0.000	0.000
137	P	175	LEU	0	-0.002	-0.004	36.973	0.135	0.135	0.000	0.000	0.000	0.000
138	P	176	GLY	0	-0.011	-0.011	36.623	0.052	0.052	0.000	0.000	0.000	0.000
139	P	177	LEU	0	-0.007	-0.003	34.410	-0.057	-0.057	0.000	0.000	0.000	0.000
140	P	178	CYS	0	-0.042	-0.015	28.996	0.003	0.003	0.000	0.000	0.000	0.000
141	P	179	MET	0	0.006	0.028	30.917	-0.083	-0.083	0.000	0.000	0.000	0.000
142	P	180	ILE	0	0.003	-0.015	24.363	-0.040	-0.040	0.000	0.000	0.000	0.000
143	P	181	ASP	-1	-0.748	-0.881	25.603	-10.094	-10.094	0.000	0.000	0.000	0.000
144	P	182	VAL	0	-0.031	0.003	27.622	-0.073	-0.073	0.000	0.000	0.000	0.000
145	P	183	VAL	0	-0.008	-0.005	30.717	0.144	0.144	0.000	0.000	0.000	0.000
146	P	184	GLU	-1	-0.804	-0.885	33.989	-6.948	-6.948	0.000	0.000	0.000	0.000
147	P	185	GLY	0	-0.022	-0.030	36.707	-0.031	-0.031	0.000	0.000	0.000	0.000
148	P	186	THR	0	0.007	-0.015	32.887	-0.022	-0.022	0.000	0.000	0.000	0.000
149	P	187	ALA	0	-0.008	0.000	32.579	-0.128	-0.128	0.000	0.000	0.000	0.000
150	P	188	MET	0	-0.062	-0.038	33.550	0.010	0.010	0.000	0.000	0.000	0.000
151	P	189	ASP	-1	-0.901	-0.946	35.806	-7.292	-7.292	0.000	0.000	0.000	0.000
152	P	190	ALA	0	-0.033	-0.002	30.979	-0.075	-0.075	0.000	0.000	0.000	0.000
153	P	191	LEU	0	0.014	0.023	32.357	-0.230	-0.230	0.000	0.000	0.000	0.000
154	P	192	ASN	0	0.042	0.000	33.257	-0.138	-0.138	0.000	0.000	0.000	0.000
155	P	193	SER	0	-0.068	-0.035	30.430	-0.198	-0.198	0.000	0.000	0.000	0.000
156	P	194	MET	0	0.012	-0.002	28.384	-0.415	-0.415	0.000	0.000	0.000	0.000
157	P	195	GLN	0	-0.050	-0.035	28.938	-0.397	-0.397	0.000	0.000	0.000	0.000
158	P	196	ASN	0	-0.026	-0.030	30.324	-0.051	-0.051	0.000	0.000	0.000	0.000
159	P	197	PHE	0	0.038	0.025	21.153	-0.238	-0.238	0.000	0.000	0.000	0.000
160	P	198	LEU	0	0.027	0.022	25.296	-0.364	-0.364	0.000	0.000	0.000	0.000
161	P	199	ARG	1	0.828	0.923	26.601	8.146	8.146	0.000	0.000	0.000	0.000
162	P	200	GLY	0	0.003	0.001	26.352	0.168	0.168	0.000	0.000	0.000	0.000
163	P	201	ARG	1	0.852	0.951	21.840	10.950	10.950	0.000	0.000	0.000	0.000
164	P	202	PRO	0	0.020	0.022	19.185	0.341	0.341	0.000	0.000	0.000	0.000
165	P	203	LYS	1	0.970	0.988	22.476	10.035	10.035	0.000	0.000	0.000	0.000
166	P	204	THR	0	-0.047	-0.025	22.819	0.108	0.108	0.000	0.000	0.000	0.000
167	P	205	PHE	0	0.021	0.011	17.123	-0.388	-0.388	0.000	0.000	0.000	0.000
168	P	206	LYS	1	0.933	0.958	17.561	15.361	15.361	0.000	0.000	0.000	0.000
169	P	207	SER	0	-0.002	-0.031	13.944	0.281	0.281	0.000	0.000	0.000	0.000
170	P	208	LEU	0	0.071	0.033	14.445	0.040	0.040	0.000	0.000	0.000	0.000
171	P	209	GLU	-1	-0.786	-0.873	9.980	-21.753	-21.753	0.000	0.000	0.000	0.000
172	P	210	ASN	0	-0.059	-0.038	10.857	0.399	0.399	0.000	0.000	0.000	0.000
173	P	211	ALA	0	0.003	0.014	13.174	0.344	0.344	0.000	0.000	0.000	0.000
174	P	212	ILE	0	0.028	0.016	8.567	0.371	0.371	0.000	0.000	0.000	0.000
175	P	213	GLU	-1	-0.841	-0.892	9.037	-23.499	-23.499	0.000	0.000	0.000	0.000
176	P	214	TRP	0	0.002	-0.014	10.007	0.592	0.592	0.000	0.000	0.000	0.000
177	P	215	SER	0	-0.021	0.001	11.887	0.708	0.708	0.000	0.000	0.000	0.000
178	P	216	VAL	0	0.034	0.022	8.241	0.450	0.450	0.000	0.000	0.000	0.000
179	P	217	LYS	1	0.782	0.868	9.552	23.328	23.328	0.000	0.000	0.000	0.000
180	P	218	SER	0	-0.083	-0.054	12.580	0.823	0.823	0.000	0.000	0.000	0.000
181	P	219	GLY	0	0.011	0.008	14.551	0.708	0.708	0.000	0.000	0.000	0.000
182	P	220	GLN	0	-0.105	-0.049	15.797	-0.008	-0.008	0.000	0.000	0.000	0.000
183	P	221	ILE	0	-0.011	-0.007	12.544	0.458	0.458	0.000	0.000	0.000	0.000
184	P	222	ARG	1	0.839	0.907	12.478	12.625	12.625	0.000	0.000	0.000	0.000
185	P	223	ASN	0	-0.004	0.010	10.612	-1.790	-1.790	0.000	0.000	0.000	0.000
186	P	224	LEU	0	0.015	-0.002	3.476	0.002	0.220	0.009	-0.055	-0.172	0.000
187	P	225	GLU	-1	-0.862	-0.909	7.892	-18.738	-18.738	0.000	0.000	0.000	0.000
188	P	226	SER	0	0.017	-0.020	9.228	0.462	0.462	0.000	0.000	0.000	0.000
189	P	227	ALA	0	0.016	0.013	9.740	0.456	0.456	0.000	0.000	0.000	0.000
190	P	228	ARG	1	0.814	0.888	3.590	30.663	31.124	0.007	-0.145	-0.324	0.001
191	P	229	VAL	0	0.007	0.018	10.353	0.136	0.136	0.000	0.000	0.000	0.000
192	P	230	SER	0	-0.003	-0.018	13.817	0.597	0.597	0.000	0.000	0.000	0.000
193	P	231	MET	0	-0.061	-0.019	13.686	0.919	0.919	0.000	0.000	0.000	0.000
194	P	232	VAL	0	0.009	-0.007	15.186	0.425	0.425	0.000	0.000	0.000	0.000
195	P	233	GLY	0	0.022	0.020	17.516	0.593	0.593	0.000	0.000	0.000	0.000
196	P	234	GLN	0	0.031	0.026	16.997	0.850	0.850	0.000	0.000	0.000	0.000
197	P	235	VAL	0	-0.066	-0.034	18.175	0.505	0.505	0.000	0.000	0.000	0.000
198	P	236	LYS	1	0.916	0.980	21.065	10.351	10.351	0.000	0.000	0.000	0.000
199	P	237	GLN	0	-0.043	-0.063	21.033	0.235	0.235	0.000	0.000	0.000	0.000
200	P	238	CYS	0	-0.004	-0.008	23.912	0.519	0.519	0.000	0.000	0.000	0.000
201	P	239	GLU	-1	-0.806	-0.871	22.095	-13.232	-13.232	0.000	0.000	0.000	0.000
202	P	240	GLY	0	-0.024	0.013	24.843	-0.102	-0.102	0.000	0.000	0.000	0.000
203	P	283	LYS	1	0.805	0.863	26.523	10.475	10.475	0.000	0.000	0.000	0.000
204	P	284	PRO	0	0.049	0.042	22.570	-0.296	-0.296	0.000	0.000	0.000	0.000
205	P	285	TYR	0	0.059	0.036	18.265	0.383	0.383	0.000	0.000	0.000	0.000
206	P	286	THR	0	-0.019	-0.017	21.773	0.176	0.176	0.000	0.000	0.000	0.000
207	P	287	TRP	0	-0.008	-0.014	19.279	-0.199	-0.199	0.000	0.000	0.000	0.000
208	P	288	ARG	1	0.730	0.863	21.781	12.220	12.220	0.000	0.000	0.000	0.000
209	P	289	ILE	0	0.080	0.045	25.370	0.321	0.321	0.000	0.000	0.000	0.000
210	P	290	GLU	-1	-0.873	-0.922	27.138	-8.999	-8.999	0.000	0.000	0.000	0.000
211	P	291	LEU	0	0.036	-0.001	26.249	0.283	0.283	0.000	0.000	0.000	0.000
212	P	292	ALA	0	0.015	0.018	29.317	0.177	0.177	0.000	0.000	0.000	0.000
213	P	293	LYS	1	0.849	0.916	31.406	8.609	8.609	0.000	0.000	0.000	0.000
214	P	294	THR	0	-0.047	-0.030	31.771	0.204	0.204	0.000	0.000	0.000	0.000
215	P	295	GLU	-1	-0.814	-0.890	34.309	-7.687	-7.687	0.000	0.000	0.000	0.000
216	P	296	LYS	1	0.800	0.888	35.469	7.427	7.427	0.000	0.000	0.000	0.000
217	P	297	TYR	0	-0.028	-0.026	36.128	0.220	0.220	0.000	0.000	0.000	0.000
218	P	298	TRP	0	-0.028	-0.009	30.866	-0.038	-0.038	0.000	0.000	0.000	0.000
219	P	299	ASP	-1	-0.805	-0.869	36.203	-6.802	-6.802	0.000	0.000	0.000	0.000
220	P	300	GLY	0	0.035	0.003	39.454	0.070	0.070	0.000	0.000	0.000	0.000
221	P	301	TRP	0	-0.069	-0.021	31.256	-0.127	-0.127	0.000	0.000	0.000	0.000
222	P	302	PHE	0	0.030	-0.010	31.459	-0.048	-0.048	0.000	0.000	0.000	0.000
223	P	303	ARG	1	0.838	0.889	37.085	6.700	6.700	0.000	0.000	0.000	0.000
224	P	304	GLY	0	-0.016	-0.009	40.835	0.021	0.021	0.000	0.000	0.000	0.000
225	P	305	LEU	0	0.018	0.021	34.649	0.039	0.039	0.000	0.000	0.000	0.000
226	P	306	SER	0	-0.026	-0.046	38.634	-0.108	-0.108	0.000	0.000	0.000	0.000
227	P	307	ASN	0	-0.028	-0.043	39.835	0.062	0.062	0.000	0.000	0.000	0.000
228	P	308	LEU	0	0.003	0.026	40.304	0.074	0.074	0.000	0.000	0.000	0.000
229	P	309	PHE	0	0.032	0.010	35.262	0.043	0.043	0.000	0.000	0.000	0.000
230	P	310	LEU	0	-0.069	-0.050	39.691	0.023	0.023	0.000	0.000	0.000	0.000
231	P	311	SER	0	-0.088	-0.034	42.281	0.121	0.121	0.000	0.000	0.000	0.000
232	P	312	CYS	0	0.022	0.024	40.984	0.081	0.081	0.000	0.000	0.000	0.000
233	P	313	PRO	0	-0.016	0.021	42.625	-0.113	-0.113	0.000	0.000	0.000	0.000
234	P	314	ILE	0	0.017	-0.006	39.369	0.059	0.059	0.000	0.000	0.000	0.000
235	P	315	PRO	0	-0.012	-0.006	38.724	-0.056	-0.056	0.000	0.000	0.000	0.000
236	P	316	LYS	1	0.861	0.935	36.684	6.826	6.826	0.000	0.000	0.000	0.000
237	P	317	LEU	0	-0.034	-0.028	29.992	0.018	0.018	0.000	0.000	0.000	0.000
238	P	318	LEU	0	-0.001	0.010	31.759	-0.041	-0.041	0.000	0.000	0.000	0.000
239	P	319	LEU	0	-0.015	-0.008	25.985	-0.037	-0.037	0.000	0.000	0.000	0.000
240	P	320	LEU	0	0.034	0.016	27.527	-0.045	-0.045	0.000	0.000	0.000	0.000
241	P	321	ALA	0	0.014	0.008	23.533	-0.108	-0.108	0.000	0.000	0.000	0.000
242	P	322	GLY	0	0.027	-0.009	25.129	-0.148	-0.148	0.000	0.000	0.000	0.000
243	P	323	VAL	0	0.002	-0.011	28.249	0.128	0.128	0.000	0.000	0.000	0.000
244	P	324	ASP	-1	-0.873	-0.917	29.178	-9.016	-9.016	0.000	0.000	0.000	0.000
245	P	325	ARG	1	0.828	0.894	24.710	9.923	9.923	0.000	0.000	0.000	0.000
246	P	326	LEU	0	-0.012	0.011	31.859	0.130	0.130	0.000	0.000	0.000	0.000
247	P	327	ASP	-1	-0.702	-0.803	35.317	-7.190	-7.190	0.000	0.000	0.000	0.000
248	P	328	LYS	1	0.942	0.966	38.370	6.328	6.328	0.000	0.000	0.000	0.000
249	P	329	ASP	-1	-0.804	-0.906	41.777	-6.382	-6.382	0.000	0.000	0.000	0.000
250	P	330	LEU	0	0.026	0.014	35.899	0.073	0.073	0.000	0.000	0.000	0.000
251	P	331	THR	0	-0.034	-0.020	39.295	-0.075	-0.075	0.000	0.000	0.000	0.000
252	P	332	ILE	0	-0.024	-0.020	40.249	0.064	0.064	0.000	0.000	0.000	0.000
253	P	333	GLY	0	-0.001	-0.005	42.107	0.080	0.080	0.000	0.000	0.000	0.000
254	P	334	GLN	0	0.020	-0.007	37.332	-0.045	-0.045	0.000	0.000	0.000	0.000
255	P	335	MET	0	-0.046	-0.014	40.262	-0.064	-0.064	0.000	0.000	0.000	0.000
256	P	336	GLN	0	-0.037	-0.011	42.671	0.100	0.100	0.000	0.000	0.000	0.000
257	P	337	GLY	0	-0.006	0.010	42.005	0.088	0.088	0.000	0.000	0.000	0.000
258	P	338	LYS	1	0.882	0.938	42.487	6.267	6.267	0.000	0.000	0.000	0.000
259	P	339	PHE	0	-0.064	-0.029	35.569	0.001	0.001	0.000	0.000	0.000	0.000
260	P	340	GLN	0	-0.008	0.001	33.201	0.148	0.148	0.000	0.000	0.000	0.000
261	P	341	MET	0	0.038	0.015	32.268	-0.106	-0.106	0.000	0.000	0.000	0.000
262	P	342	GLN	0	-0.014	0.005	28.633	0.211	0.211	0.000	0.000	0.000	0.000
263	P	343	VAL	0	0.006	0.011	27.486	-0.074	-0.074	0.000	0.000	0.000	0.000
264	P	344	LEU	0	-0.016	-0.017	22.720	-0.108	-0.108	0.000	0.000	0.000	0.000
265	P	345	PRO	0	0.049	0.022	23.037	-0.297	-0.297	0.000	0.000	0.000	0.000
266	P	346	GLN	0	-0.006	-0.006	19.013	-0.341	-0.341	0.000	0.000	0.000	0.000
267	P	347	CYS	0	-0.059	0.004	18.385	-0.778	-0.778	0.000	0.000	0.000	0.000
268	P	348	GLY	0	-0.017	-0.019	18.674	0.331	0.331	0.000	0.000	0.000	0.000
269	P	349	HIS	0	-0.032	-0.046	19.993	0.227	0.227	0.000	0.000	0.000	0.000
270	P	350	ALA	0	0.036	0.030	18.242	0.402	0.402	0.000	0.000	0.000	0.000
271	P	351	VAL	0	0.047	0.014	18.657	-0.511	-0.511	0.000	0.000	0.000	0.000
272	P	352	HIS	0	0.021	0.005	19.712	-0.099	-0.099	0.000	0.000	0.000	0.000
273	P	353	GLU	-1	-0.748	-0.827	15.592	-14.647	-14.647	0.000	0.000	0.000	0.000
274	P	354	ASP	-1	-0.804	-0.909	14.981	-14.970	-14.970	0.000	0.000	0.000	0.000
275	P	355	ALA	0	-0.022	-0.017	15.532	-0.524	-0.524	0.000	0.000	0.000	0.000
276	P	356	PRO	0	0.027	0.015	15.487	0.626	0.626	0.000	0.000	0.000	0.000
277	P	357	ASP	-1	-0.795	-0.882	17.743	-12.121	-12.121	0.000	0.000	0.000	0.000
278	P	358	LYS	1	0.836	0.892	19.448	12.147	12.147	0.000	0.000	0.000	0.000
279	P	359	VAL	0	0.013	0.014	21.639	0.512	0.512	0.000	0.000	0.000	0.000
280	P	360	ALA	0	0.016	0.013	22.464	0.456	0.456	0.000	0.000	0.000	0.000
281	P	361	GLU	-1	-0.823	-0.896	23.882	-10.540	-10.540	0.000	0.000	0.000	0.000
282	P	362	ALA	0	-0.031	-0.002	25.793	0.411	0.411	0.000	0.000	0.000	0.000
283	P	363	VAL	0	0.038	0.005	27.397	0.373	0.373	0.000	0.000	0.000	0.000
284	P	364	ALA	0	0.027	0.026	27.773	0.283	0.283	0.000	0.000	0.000	0.000
285	P	365	THR	0	-0.022	-0.020	29.607	0.330	0.330	0.000	0.000	0.000	0.000
286	P	366	PHE	0	-0.048	-0.025	31.781	0.293	0.293	0.000	0.000	0.000	0.000
287	P	367	LEU	0	0.025	0.004	30.884	0.285	0.285	0.000	0.000	0.000	0.000
288	P	368	ILE	0	0.014	0.012	31.744	0.240	0.240	0.000	0.000	0.000	0.000
289	P	369	ARG	1	0.887	0.953	35.562	7.560	7.560	0.000	0.000	0.000	0.000
290	P	370	HIS	0	-0.075	-0.042	36.785	0.359	0.359	0.000	0.000	0.000	0.000
291	P	371	ARG	1	0.823	0.909	38.601	7.297	7.297	0.000	0.000	0.000	0.000
292	P	372	PHE	0	0.008	0.000	36.574	0.097	0.097	0.000	0.000	0.000	0.000
293	P	373	ALA	0	-0.013	-0.011	33.790	-0.056	-0.056	0.000	0.000	0.000	0.000
294	P	374	GLU	-1	-0.822	-0.899	34.776	-7.330	-7.330	0.000	0.000	0.000	0.000
295	P	375	PRO	0	-0.010	-0.004	31.849	-0.252	-0.252	0.000	0.000	0.000	0.000
296	P	376	ILE	0	-0.025	0.004	27.652	0.228	0.228	0.000	0.000	0.000	0.000

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