FMO DATABASE

FMODB ID: YVNK2

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	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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4332050.492549
FMO2-HF: Nuclear repulsion	4215910.148723
FMO2-HF: Total energy	-116140.343826
FMO2-MP2: Total energy	-116473.435504

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.
-14.917	-12.702	0.026	-0.986	-1.255	0.001

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 : 0.966

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	0.025	0.000	3.863	4.508	6.044	-0.018	-0.784	-0.735	0.001
4	P	42	SER	0	0.033	0.023	6.687	2.128	2.128	0.000	0.000	0.000	0.000
5	P	43	PRO	0	0.010	-0.002	8.448	-0.349	-0.349	0.000	0.000	0.000	0.000
6	P	44	VAL	0	0.011	0.023	9.121	-1.334	-1.334	0.000	0.000	0.000	0.000
7	P	45	PRO	0	-0.014	0.001	11.658	0.973	0.973	0.000	0.000	0.000	0.000
8	P	46	TRP	0	0.103	0.028	15.399	-0.160	-0.160	0.000	0.000	0.000	0.000
9	P	47	SER	0	-0.012	0.002	18.027	-0.006	-0.006	0.000	0.000	0.000	0.000
10	P	48	GLN	0	-0.078	-0.041	13.162	-0.836	-0.836	0.000	0.000	0.000	0.000
11	P	49	TYR	0	-0.088	-0.076	12.186	-0.297	-0.297	0.000	0.000	0.000	0.000
12	P	50	PHE	0	0.002	0.003	18.374	0.388	0.388	0.000	0.000	0.000	0.000
13	P	51	GLU	-1	-0.764	-0.843	21.829	-11.370	-11.370	0.000	0.000	0.000	0.000
14	P	52	SER	0	-0.074	-0.033	24.087	0.257	0.257	0.000	0.000	0.000	0.000
15	P	53	MET	0	-0.010	0.002	25.109	-0.362	-0.362	0.000	0.000	0.000	0.000
16	P	54	GLU	-1	-0.833	-0.914	26.953	-8.404	-8.404	0.000	0.000	0.000	0.000
17	P	55	ASP	-1	-0.815	-0.881	30.017	-9.871	-9.871	0.000	0.000	0.000	0.000
18	P	56	VAL	0	0.033	0.018	32.201	0.190	0.190	0.000	0.000	0.000	0.000
19	P	57	GLU	-1	-0.834	-0.896	35.034	-7.666	-7.666	0.000	0.000	0.000	0.000
20	P	58	VAL	0	0.008	0.005	37.951	0.066	0.066	0.000	0.000	0.000	0.000
21	P	59	GLU	-1	-0.941	-0.970	40.328	-6.533	-6.533	0.000	0.000	0.000	0.000
22	P	60	ASN	0	0.010	0.014	42.084	0.113	0.113	0.000	0.000	0.000	0.000
23	P	61	GLU	-1	-0.878	-0.942	45.578	-6.183	-6.183	0.000	0.000	0.000	0.000
24	P	62	THR	0	-0.118	-0.063	44.575	0.031	0.031	0.000	0.000	0.000	0.000
25	P	63	GLY	0	-0.043	-0.029	44.591	-0.031	-0.031	0.000	0.000	0.000	0.000
26	P	64	LYS	1	0.815	0.908	38.720	7.553	7.553	0.000	0.000	0.000	0.000
27	P	65	ASP	-1	-0.868	-0.930	37.175	-7.561	-7.561	0.000	0.000	0.000	0.000
28	P	66	THR	0	-0.018	-0.029	33.157	0.128	0.128	0.000	0.000	0.000	0.000
29	P	67	PHE	0	0.017	-0.008	32.769	-0.242	-0.242	0.000	0.000	0.000	0.000
30	P	68	ARG	1	0.774	0.886	25.252	10.306	10.306	0.000	0.000	0.000	0.000
31	P	69	VAL	0	0.005	0.004	28.081	-0.017	-0.017	0.000	0.000	0.000	0.000
32	P	70	TYR	0	-0.025	-0.021	23.166	-0.243	-0.243	0.000	0.000	0.000	0.000
33	P	71	LYS	1	0.832	0.902	25.763	9.367	9.367	0.000	0.000	0.000	0.000
34	P	72	SER	0	-0.063	-0.061	24.230	-0.319	-0.319	0.000	0.000	0.000	0.000
35	P	73	GLY	0	0.055	0.028	26.306	0.254	0.254	0.000	0.000	0.000	0.000
36	P	74	SER	0	-0.041	-0.062	28.594	0.011	0.011	0.000	0.000	0.000	0.000
37	P	75	GLU	-1	-0.858	-0.897	32.241	-8.373	-8.373	0.000	0.000	0.000	0.000
38	P	76	GLY	0	0.017	0.011	33.351	-0.153	-0.153	0.000	0.000	0.000	0.000
39	P	77	PRO	0	-0.023	0.003	33.030	0.089	0.089	0.000	0.000	0.000	0.000
40	P	78	VAL	0	0.008	-0.001	31.993	-0.273	-0.273	0.000	0.000	0.000	0.000
41	P	79	LEU	0	-0.013	-0.012	27.678	0.155	0.155	0.000	0.000	0.000	0.000
42	P	80	LEU	0	0.013	0.009	29.366	-0.239	-0.239	0.000	0.000	0.000	0.000
43	P	81	LEU	0	-0.015	-0.015	24.472	0.036	0.036	0.000	0.000	0.000	0.000
44	P	82	LEU	0	0.033	0.019	27.641	-0.089	-0.089	0.000	0.000	0.000	0.000
45	P	83	HIS	0	-0.002	0.004	23.358	0.061	0.061	0.000	0.000	0.000	0.000
46	P	84	GLY	0	0.085	0.048	23.748	0.325	0.325	0.000	0.000	0.000	0.000
47	P	85	GLY	0	0.010	-0.007	25.016	-0.060	-0.060	0.000	0.000	0.000	0.000
48	P	86	GLY	0	-0.063	-0.046	24.173	-0.249	-0.249	0.000	0.000	0.000	0.000
49	P	87	HIS	0	-0.053	-0.014	18.491	-0.682	-0.682	0.000	0.000	0.000	0.000
50	P	88	SER	0	0.032	0.010	20.496	0.221	0.221	0.000	0.000	0.000	0.000
51	P	89	ALA	0	0.023	0.004	21.950	-0.237	-0.237	0.000	0.000	0.000	0.000
52	P	90	LEU	0	0.014	0.004	18.207	-0.132	-0.132	0.000	0.000	0.000	0.000
53	P	91	SER	0	-0.032	-0.043	17.901	-0.464	-0.464	0.000	0.000	0.000	0.000
54	P	92	TRP	0	-0.039	-0.021	18.953	-0.135	-0.135	0.000	0.000	0.000	0.000
55	P	93	ALA	0	-0.009	0.024	16.430	0.193	0.193	0.000	0.000	0.000	0.000
56	P	94	VAL	0	0.041	0.012	13.216	0.310	0.310	0.000	0.000	0.000	0.000
57	P	95	PHE	0	-0.010	-0.007	16.360	0.248	0.248	0.000	0.000	0.000	0.000
58	P	96	THR	0	0.024	-0.004	19.730	0.533	0.533	0.000	0.000	0.000	0.000
59	P	97	ALA	0	0.037	0.023	17.578	0.341	0.341	0.000	0.000	0.000	0.000
60	P	98	ALA	0	-0.014	0.021	18.283	0.229	0.229	0.000	0.000	0.000	0.000
61	P	99	ILE	0	-0.018	-0.008	20.072	0.359	0.359	0.000	0.000	0.000	0.000
62	P	100	ILE	0	0.037	0.014	23.415	0.375	0.375	0.000	0.000	0.000	0.000
63	P	101	SER	0	-0.077	-0.049	21.230	0.243	0.243	0.000	0.000	0.000	0.000
64	P	102	ARG	1	0.734	0.839	20.422	11.826	11.826	0.000	0.000	0.000	0.000
65	P	103	VAL	0	-0.011	-0.022	26.216	0.334	0.334	0.000	0.000	0.000	0.000
66	P	104	GLN	0	-0.014	-0.005	28.894	-0.098	-0.098	0.000	0.000	0.000	0.000
67	P	105	CYS	0	-0.097	-0.044	28.631	0.179	0.179	0.000	0.000	0.000	0.000
68	P	106	ARG	1	0.892	0.959	29.666	8.111	8.111	0.000	0.000	0.000	0.000
69	P	107	ILE	0	-0.020	-0.003	24.591	0.078	0.078	0.000	0.000	0.000	0.000
70	P	108	VAL	0	0.022	0.001	28.015	-0.046	-0.046	0.000	0.000	0.000	0.000
71	P	109	ALA	0	-0.013	0.010	24.464	0.155	0.155	0.000	0.000	0.000	0.000
72	P	110	LEU	0	0.027	0.003	26.476	-0.075	-0.075	0.000	0.000	0.000	0.000
73	P	111	ASP	-1	-0.793	-0.907	25.054	-11.213	-11.213	0.000	0.000	0.000	0.000
74	P	112	LEU	0	0.023	0.005	27.708	0.333	0.333	0.000	0.000	0.000	0.000
75	P	113	ARG	1	0.889	0.912	29.954	7.542	7.542	0.000	0.000	0.000	0.000
76	P	114	SER	0	-0.045	-0.034	31.159	-0.055	-0.055	0.000	0.000	0.000	0.000
77	P	115	HIS	0	-0.034	-0.013	25.730	-0.400	-0.400	0.000	0.000	0.000	0.000
78	P	116	GLY	0	0.053	0.019	24.070	0.061	0.061	0.000	0.000	0.000	0.000
79	P	117	GLU	-1	-0.894	-0.933	24.814	-11.233	-11.233	0.000	0.000	0.000	0.000
80	P	118	THR	0	-0.005	0.021	27.324	0.160	0.160	0.000	0.000	0.000	0.000
81	P	119	LYS	1	0.780	0.889	28.666	9.922	9.922	0.000	0.000	0.000	0.000
82	P	120	VAL	0	0.022	0.007	33.641	0.147	0.147	0.000	0.000	0.000	0.000
83	P	121	LYS	1	0.945	0.983	36.421	6.830	6.830	0.000	0.000	0.000	0.000
84	P	122	ASN	0	-0.006	-0.018	39.173	-0.004	-0.004	0.000	0.000	0.000	0.000
85	P	123	PRO	0	0.023	0.020	34.400	-0.021	-0.021	0.000	0.000	0.000	0.000
86	P	124	GLU	-1	-0.815	-0.889	35.202	-7.738	-7.738	0.000	0.000	0.000	0.000
87	P	125	ASP	-1	-0.798	-0.835	37.636	-7.162	-7.162	0.000	0.000	0.000	0.000
88	P	126	LEU	0	-0.006	-0.021	32.486	-0.197	-0.197	0.000	0.000	0.000	0.000
89	P	127	SER	0	0.013	-0.006	36.170	-0.087	-0.087	0.000	0.000	0.000	0.000
90	P	128	ALA	0	0.018	0.000	37.048	-0.143	-0.143	0.000	0.000	0.000	0.000
91	P	129	GLU	-1	-0.867	-0.942	38.104	-6.935	-6.935	0.000	0.000	0.000	0.000
92	P	130	THR	0	-0.030	-0.034	38.657	0.045	0.045	0.000	0.000	0.000	0.000
93	P	131	MET	0	-0.028	-0.014	31.566	-0.088	-0.088	0.000	0.000	0.000	0.000
94	P	132	ALA	0	0.014	0.010	35.980	-0.142	-0.142	0.000	0.000	0.000	0.000
95	P	133	LYS	1	0.873	0.926	37.955	6.765	6.765	0.000	0.000	0.000	0.000
96	P	134	ASP	-1	-0.781	-0.882	35.786	-7.749	-7.749	0.000	0.000	0.000	0.000
97	P	135	VAL	0	-0.022	-0.012	33.532	-0.086	-0.086	0.000	0.000	0.000	0.000
98	P	136	GLY	0	0.027	0.016	36.051	-0.017	-0.017	0.000	0.000	0.000	0.000
99	P	137	ASN	0	0.040	0.028	39.028	0.188	0.188	0.000	0.000	0.000	0.000
100	P	138	VAL	0	-0.002	0.005	33.422	-0.007	-0.007	0.000	0.000	0.000	0.000
101	P	139	VAL	0	-0.024	-0.014	36.490	-0.046	-0.046	0.000	0.000	0.000	0.000
102	P	140	GLU	-1	-0.964	-0.985	38.223	-6.548	-6.548	0.000	0.000	0.000	0.000
103	P	141	ALA	0	0.004	-0.008	38.561	0.065	0.065	0.000	0.000	0.000	0.000
104	P	142	MET	0	-0.086	-0.036	32.520	-0.113	-0.113	0.000	0.000	0.000	0.000
105	P	143	TYR	0	-0.031	-0.030	34.200	-0.125	-0.125	0.000	0.000	0.000	0.000
106	P	144	GLY	0	0.036	0.030	40.632	0.118	0.118	0.000	0.000	0.000	0.000
107	P	145	ASP	-1	-0.949	-0.958	43.951	-6.287	-6.287	0.000	0.000	0.000	0.000
108	P	146	LEU	0	-0.089	-0.047	42.259	0.105	0.105	0.000	0.000	0.000	0.000
109	P	147	PRO	0	0.020	0.018	40.869	-0.196	-0.196	0.000	0.000	0.000	0.000
110	P	148	PRO	0	-0.007	0.009	37.138	0.087	0.087	0.000	0.000	0.000	0.000
111	P	149	PRO	0	0.006	-0.002	38.166	-0.016	-0.016	0.000	0.000	0.000	0.000
112	P	150	ILE	0	0.009	0.020	34.668	-0.240	-0.240	0.000	0.000	0.000	0.000
113	P	151	MET	0	-0.038	-0.005	31.107	0.138	0.138	0.000	0.000	0.000	0.000
114	P	152	LEU	0	0.011	0.018	32.338	-0.230	-0.230	0.000	0.000	0.000	0.000
115	P	153	ILE	0	-0.022	-0.021	26.772	0.021	0.021	0.000	0.000	0.000	0.000
116	P	154	GLY	0	0.037	0.030	28.154	-0.147	-0.147	0.000	0.000	0.000	0.000
117	P	155	HIS	0	-0.003	-0.016	23.088	0.047	0.047	0.000	0.000	0.000	0.000
118	P	156	ALA	0	0.004	-0.013	26.016	0.051	0.051	0.000	0.000	0.000	0.000
119	P	157	MET	0	-0.020	0.020	27.776	0.250	0.250	0.000	0.000	0.000	0.000
120	P	158	GLY	0	0.081	0.039	28.257	0.286	0.286	0.000	0.000	0.000	0.000
121	P	159	GLY	0	-0.028	-0.009	29.208	0.161	0.161	0.000	0.000	0.000	0.000
122	P	160	ALA	0	0.044	0.010	30.665	0.238	0.238	0.000	0.000	0.000	0.000
123	P	161	ILE	0	-0.010	0.007	32.581	0.240	0.240	0.000	0.000	0.000	0.000
124	P	162	ALA	0	0.024	0.031	32.064	0.209	0.209	0.000	0.000	0.000	0.000
125	P	163	VAL	0	-0.003	-0.004	34.127	0.202	0.202	0.000	0.000	0.000	0.000
126	P	164	HIS	0	-0.012	-0.008	36.845	0.330	0.330	0.000	0.000	0.000	0.000
127	P	165	THR	0	-0.019	-0.018	36.395	0.189	0.189	0.000	0.000	0.000	0.000
128	P	166	ALA	0	-0.014	-0.013	37.860	0.146	0.146	0.000	0.000	0.000	0.000
129	P	167	SER	0	-0.037	-0.021	39.705	0.188	0.188	0.000	0.000	0.000	0.000
130	P	168	SER	0	-0.058	-0.036	42.091	0.191	0.191	0.000	0.000	0.000	0.000
131	P	169	ASN	0	-0.065	-0.037	43.127	0.154	0.154	0.000	0.000	0.000	0.000
132	P	170	LEU	0	0.000	0.002	40.756	0.049	0.049	0.000	0.000	0.000	0.000
133	P	171	VAL	0	0.016	0.008	37.587	-0.102	-0.102	0.000	0.000	0.000	0.000
134	P	172	PRO	0	0.016	0.016	40.994	-0.005	-0.005	0.000	0.000	0.000	0.000
135	P	173	SER	0	-0.020	-0.029	39.804	0.106	0.106	0.000	0.000	0.000	0.000
136	P	174	LEU	0	-0.045	-0.014	36.607	-0.150	-0.150	0.000	0.000	0.000	0.000
137	P	175	LEU	0	-0.005	0.002	36.218	0.136	0.136	0.000	0.000	0.000	0.000
138	P	176	GLY	0	-0.015	-0.018	36.708	0.064	0.064	0.000	0.000	0.000	0.000
139	P	177	LEU	0	-0.001	0.004	34.027	-0.099	-0.099	0.000	0.000	0.000	0.000
140	P	178	CYS	0	-0.050	-0.024	28.679	-0.007	-0.007	0.000	0.000	0.000	0.000
141	P	179	MET	0	0.014	0.031	30.288	-0.059	-0.059	0.000	0.000	0.000	0.000
142	P	180	ILE	0	-0.010	-0.013	23.941	-0.042	-0.042	0.000	0.000	0.000	0.000
143	P	181	ASP	-1	-0.741	-0.872	25.062	-10.189	-10.189	0.000	0.000	0.000	0.000
144	P	182	VAL	0	-0.033	-0.002	27.104	-0.077	-0.077	0.000	0.000	0.000	0.000
145	P	183	VAL	0	0.001	-0.004	30.365	0.091	0.091	0.000	0.000	0.000	0.000
146	P	184	GLU	-1	-0.831	-0.896	33.879	-6.947	-6.947	0.000	0.000	0.000	0.000
147	P	185	GLY	0	-0.021	-0.020	36.673	-0.023	-0.023	0.000	0.000	0.000	0.000
148	P	186	THR	0	0.017	-0.011	32.594	-0.057	-0.057	0.000	0.000	0.000	0.000
149	P	187	ALA	0	-0.009	0.000	32.165	-0.173	-0.173	0.000	0.000	0.000	0.000
150	P	188	MET	0	-0.054	-0.023	33.141	0.027	0.027	0.000	0.000	0.000	0.000
151	P	189	ASP	-1	-0.904	-0.960	35.225	-7.395	-7.395	0.000	0.000	0.000	0.000
152	P	190	ALA	0	-0.025	-0.002	30.470	-0.068	-0.068	0.000	0.000	0.000	0.000
153	P	191	LEU	0	0.033	0.037	31.875	-0.243	-0.243	0.000	0.000	0.000	0.000
154	P	192	ASN	0	0.043	0.000	32.683	-0.158	-0.158	0.000	0.000	0.000	0.000
155	P	193	SER	0	-0.090	-0.048	29.854	-0.198	-0.198	0.000	0.000	0.000	0.000
156	P	194	MET	0	0.028	0.011	27.879	-0.405	-0.405	0.000	0.000	0.000	0.000
157	P	195	GLN	0	-0.047	-0.031	28.523	-0.394	-0.394	0.000	0.000	0.000	0.000
158	P	196	ASN	0	0.002	0.001	30.106	-0.119	-0.119	0.000	0.000	0.000	0.000
159	P	197	PHE	0	0.029	0.014	20.980	-0.251	-0.251	0.000	0.000	0.000	0.000
160	P	198	LEU	0	-0.009	0.000	24.872	-0.359	-0.359	0.000	0.000	0.000	0.000
161	P	199	ARG	1	0.891	0.937	26.424	8.249	8.249	0.000	0.000	0.000	0.000
162	P	200	GLY	0	-0.010	-0.004	26.576	0.020	0.020	0.000	0.000	0.000	0.000
163	P	201	ARG	1	0.856	0.960	21.627	11.046	11.046	0.000	0.000	0.000	0.000
164	P	202	PRO	0	0.015	0.009	19.188	0.413	0.413	0.000	0.000	0.000	0.000
165	P	203	LYS	1	0.915	0.964	22.391	10.564	10.564	0.000	0.000	0.000	0.000
166	P	204	THR	0	-0.031	-0.007	22.553	0.177	0.177	0.000	0.000	0.000	0.000
167	P	205	PHE	0	0.010	0.013	16.941	-0.341	-0.341	0.000	0.000	0.000	0.000
168	P	206	LYS	1	0.947	0.963	17.584	15.871	15.871	0.000	0.000	0.000	0.000
169	P	207	SER	0	-0.011	-0.034	14.033	0.332	0.332	0.000	0.000	0.000	0.000
170	P	208	LEU	0	0.056	0.025	14.240	0.234	0.234	0.000	0.000	0.000	0.000
171	P	209	GLU	-1	-0.786	-0.872	10.006	-22.676	-22.676	0.000	0.000	0.000	0.000
172	P	210	ASN	0	-0.059	-0.044	10.860	0.723	0.723	0.000	0.000	0.000	0.000
173	P	211	ALA	0	0.009	0.014	13.102	0.563	0.563	0.000	0.000	0.000	0.000
174	P	212	ILE	0	0.027	0.021	8.636	0.495	0.495	0.000	0.000	0.000	0.000
175	P	213	GLU	-1	-0.813	-0.874	8.992	-23.633	-23.633	0.000	0.000	0.000	0.000
176	P	214	TRP	0	0.002	-0.007	9.954	0.656	0.656	0.000	0.000	0.000	0.000
177	P	215	SER	0	-0.040	-0.018	11.871	0.643	0.643	0.000	0.000	0.000	0.000
178	P	216	VAL	0	0.048	0.029	7.870	0.409	0.409	0.000	0.000	0.000	0.000
179	P	217	LYS	1	0.790	0.868	9.236	23.935	23.935	0.000	0.000	0.000	0.000
180	P	218	SER	0	-0.073	-0.045	12.386	0.805	0.805	0.000	0.000	0.000	0.000
181	P	219	GLY	0	-0.015	-0.010	14.193	0.753	0.753	0.000	0.000	0.000	0.000
182	P	220	GLN	0	-0.090	-0.039	15.484	-0.011	-0.011	0.000	0.000	0.000	0.000
183	P	221	ILE	0	-0.011	-0.009	12.585	0.547	0.547	0.000	0.000	0.000	0.000
184	P	222	ARG	1	0.844	0.912	12.037	12.686	12.686	0.000	0.000	0.000	0.000
185	P	223	ASN	0	-0.019	0.009	10.241	-2.006	-2.006	0.000	0.000	0.000	0.000
186	P	224	LEU	0	-0.003	-0.014	3.198	-0.208	0.151	0.042	-0.124	-0.277	0.000
187	P	225	GLU	-1	-0.846	-0.899	7.653	-18.874	-18.874	0.000	0.000	0.000	0.000
188	P	226	SER	0	0.020	-0.028	8.987	0.310	0.310	0.000	0.000	0.000	0.000
189	P	227	ALA	0	0.035	0.026	9.637	0.301	0.301	0.000	0.000	0.000	0.000
190	P	228	ARG	1	0.759	0.851	3.525	32.357	32.677	0.002	-0.078	-0.243	0.000
191	P	229	VAL	0	-0.010	0.006	10.211	-0.003	-0.003	0.000	0.000	0.000	0.000
192	P	230	SER	0	-0.007	-0.021	13.794	0.589	0.589	0.000	0.000	0.000	0.000
193	P	231	MET	0	-0.051	-0.009	13.658	0.826	0.826	0.000	0.000	0.000	0.000
194	P	232	VAL	0	0.004	-0.004	14.868	0.529	0.529	0.000	0.000	0.000	0.000
195	P	233	GLY	0	0.019	0.015	17.204	0.591	0.591	0.000	0.000	0.000	0.000
196	P	234	GLN	0	0.048	0.031	16.770	0.757	0.757	0.000	0.000	0.000	0.000
197	P	235	VAL	0	-0.087	-0.044	17.943	0.495	0.495	0.000	0.000	0.000	0.000
198	P	236	LYS	1	0.898	0.963	20.825	10.681	10.681	0.000	0.000	0.000	0.000
199	P	237	GLN	0	-0.017	-0.026	20.866	0.347	0.347	0.000	0.000	0.000	0.000
200	P	238	CYS	0	-0.031	-0.023	23.870	0.495	0.495	0.000	0.000	0.000	0.000
201	P	239	GLU	-1	-0.823	-0.897	22.286	-13.542	-13.542	0.000	0.000	0.000	0.000
202	P	240	GLY	0	-0.024	0.013	25.119	-0.132	-0.132	0.000	0.000	0.000	0.000
203	P	283	LYS	1	0.860	0.903	26.779	10.633	10.633	0.000	0.000	0.000	0.000
204	P	284	PRO	0	0.018	0.012	22.409	-0.234	-0.234	0.000	0.000	0.000	0.000
205	P	285	TYR	0	0.068	0.044	18.518	0.370	0.370	0.000	0.000	0.000	0.000
206	P	286	THR	0	-0.032	-0.035	21.440	0.209	0.209	0.000	0.000	0.000	0.000
207	P	287	TRP	0	-0.014	-0.015	18.994	-0.196	-0.196	0.000	0.000	0.000	0.000
208	P	288	ARG	1	0.736	0.856	21.440	12.439	12.439	0.000	0.000	0.000	0.000
209	P	289	ILE	0	0.078	0.045	24.929	0.321	0.321	0.000	0.000	0.000	0.000
210	P	290	GLU	-1	-0.879	-0.926	26.730	-9.101	-9.101	0.000	0.000	0.000	0.000
211	P	291	LEU	0	0.028	-0.003	26.131	0.282	0.282	0.000	0.000	0.000	0.000
212	P	292	ALA	0	0.025	0.032	29.157	0.200	0.200	0.000	0.000	0.000	0.000
213	P	293	LYS	1	0.841	0.906	31.386	8.681	8.681	0.000	0.000	0.000	0.000
214	P	294	THR	0	-0.021	-0.027	31.559	0.192	0.192	0.000	0.000	0.000	0.000
215	P	295	GLU	-1	-0.823	-0.894	34.148	-7.782	-7.782	0.000	0.000	0.000	0.000
216	P	296	LYS	1	0.757	0.859	35.336	7.595	7.595	0.000	0.000	0.000	0.000
217	P	297	TYR	0	-0.013	-0.024	35.778	0.221	0.221	0.000	0.000	0.000	0.000
218	P	298	TRP	0	-0.031	-0.013	30.813	-0.016	-0.016	0.000	0.000	0.000	0.000
219	P	299	ASP	-1	-0.807	-0.867	35.609	-6.854	-6.854	0.000	0.000	0.000	0.000
220	P	300	GLY	0	0.043	0.013	38.939	0.062	0.062	0.000	0.000	0.000	0.000
221	P	301	TRP	0	-0.060	-0.033	30.638	-0.141	-0.141	0.000	0.000	0.000	0.000
222	P	302	PHE	0	0.024	-0.012	30.972	-0.100	-0.100	0.000	0.000	0.000	0.000
223	P	303	ARG	1	0.816	0.874	36.764	6.768	6.768	0.000	0.000	0.000	0.000
224	P	304	GLY	0	-0.007	-0.001	40.579	0.029	0.029	0.000	0.000	0.000	0.000
225	P	305	LEU	0	0.007	0.017	34.094	0.035	0.035	0.000	0.000	0.000	0.000
226	P	306	SER	0	-0.010	-0.047	37.918	-0.122	-0.122	0.000	0.000	0.000	0.000
227	P	307	ASN	0	-0.031	-0.042	39.124	0.081	0.081	0.000	0.000	0.000	0.000
228	P	308	LEU	0	0.002	0.021	39.708	0.076	0.076	0.000	0.000	0.000	0.000
229	P	309	PHE	0	0.035	0.012	35.055	0.037	0.037	0.000	0.000	0.000	0.000
230	P	310	LEU	0	-0.065	-0.041	39.193	0.041	0.041	0.000	0.000	0.000	0.000
231	P	311	SER	0	-0.081	-0.041	41.857	0.105	0.105	0.000	0.000	0.000	0.000
232	P	312	CYS	0	0.012	0.021	40.566	0.075	0.075	0.000	0.000	0.000	0.000
233	P	313	PRO	0	-0.015	0.007	42.493	-0.085	-0.085	0.000	0.000	0.000	0.000
234	P	314	ILE	0	0.017	0.006	39.022	0.057	0.057	0.000	0.000	0.000	0.000
235	P	315	PRO	0	-0.010	-0.007	38.322	-0.034	-0.034	0.000	0.000	0.000	0.000
236	P	316	LYS	1	0.850	0.932	36.308	6.841	6.841	0.000	0.000	0.000	0.000
237	P	317	LEU	0	-0.014	-0.010	29.533	0.034	0.034	0.000	0.000	0.000	0.000
238	P	318	LEU	0	0.004	0.010	31.358	-0.036	-0.036	0.000	0.000	0.000	0.000
239	P	319	LEU	0	-0.008	-0.008	25.699	-0.070	-0.070	0.000	0.000	0.000	0.000
240	P	320	LEU	0	0.037	0.020	27.010	-0.077	-0.077	0.000	0.000	0.000	0.000
241	P	321	ALA	0	0.016	0.005	23.042	-0.124	-0.124	0.000	0.000	0.000	0.000
242	P	322	GLY	0	0.016	-0.009	24.547	-0.115	-0.115	0.000	0.000	0.000	0.000
243	P	323	VAL	0	0.014	-0.010	27.681	0.124	0.124	0.000	0.000	0.000	0.000
244	P	324	ASP	-1	-0.882	-0.920	28.741	-9.084	-9.084	0.000	0.000	0.000	0.000
245	P	325	ARG	1	0.837	0.892	24.325	9.992	9.992	0.000	0.000	0.000	0.000
246	P	326	LEU	0	-0.005	0.016	31.505	0.125	0.125	0.000	0.000	0.000	0.000
247	P	327	ASP	-1	-0.690	-0.808	34.941	-7.213	-7.213	0.000	0.000	0.000	0.000
248	P	328	LYS	1	0.917	0.962	38.160	6.320	6.320	0.000	0.000	0.000	0.000
249	P	329	ASP	-1	-0.779	-0.884	41.248	-6.381	-6.381	0.000	0.000	0.000	0.000
250	P	330	LEU	0	0.022	0.011	35.387	0.049	0.049	0.000	0.000	0.000	0.000
251	P	331	THR	0	-0.045	-0.024	39.017	-0.070	-0.070	0.000	0.000	0.000	0.000
252	P	332	ILE	0	-0.024	-0.024	39.942	0.060	0.060	0.000	0.000	0.000	0.000
253	P	333	GLY	0	-0.008	-0.014	41.291	0.092	0.092	0.000	0.000	0.000	0.000
254	P	334	GLN	0	0.012	-0.002	36.972	-0.053	-0.053	0.000	0.000	0.000	0.000
255	P	335	MET	0	-0.046	-0.023	39.921	-0.030	-0.030	0.000	0.000	0.000	0.000
256	P	336	GLN	0	-0.026	-0.002	42.510	0.133	0.133	0.000	0.000	0.000	0.000
257	P	337	GLY	0	0.000	0.004	41.553	0.082	0.082	0.000	0.000	0.000	0.000
258	P	338	LYS	1	0.872	0.936	42.326	6.279	6.279	0.000	0.000	0.000	0.000
259	P	339	PHE	0	-0.037	-0.020	35.238	-0.007	-0.007	0.000	0.000	0.000	0.000
260	P	340	GLN	0	-0.016	0.001	32.429	0.169	0.169	0.000	0.000	0.000	0.000
261	P	341	MET	0	0.007	0.000	31.957	-0.098	-0.098	0.000	0.000	0.000	0.000
262	P	342	GLN	0	-0.002	0.005	28.076	0.199	0.199	0.000	0.000	0.000	0.000
263	P	343	VAL	0	-0.005	0.003	27.182	-0.029	-0.029	0.000	0.000	0.000	0.000
264	P	344	LEU	0	-0.013	-0.009	22.185	-0.080	-0.080	0.000	0.000	0.000	0.000
265	P	345	PRO	0	0.061	0.030	22.338	-0.333	-0.333	0.000	0.000	0.000	0.000
266	P	346	GLN	0	-0.001	-0.008	18.476	-0.269	-0.269	0.000	0.000	0.000	0.000
267	P	347	CYS	0	-0.060	0.006	17.743	-0.800	-0.800	0.000	0.000	0.000	0.000
268	P	348	GLY	0	-0.008	-0.014	18.243	0.329	0.329	0.000	0.000	0.000	0.000
269	P	349	HIS	0	-0.025	-0.045	19.720	0.117	0.117	0.000	0.000	0.000	0.000
270	P	350	ALA	0	0.023	0.031	17.600	0.384	0.384	0.000	0.000	0.000	0.000
271	P	351	VAL	0	0.031	0.006	18.343	-0.516	-0.516	0.000	0.000	0.000	0.000
272	P	352	HIS	0	0.006	0.000	19.465	-0.040	-0.040	0.000	0.000	0.000	0.000
273	P	353	GLU	-1	-0.726	-0.806	15.128	-14.812	-14.812	0.000	0.000	0.000	0.000
274	P	354	ASP	-1	-0.797	-0.910	14.503	-15.248	-15.248	0.000	0.000	0.000	0.000
275	P	355	ALA	0	0.001	-0.007	14.950	-0.570	-0.570	0.000	0.000	0.000	0.000
276	P	356	PRO	0	0.017	0.013	15.161	0.639	0.639	0.000	0.000	0.000	0.000
277	P	357	ASP	-1	-0.779	-0.869	17.241	-12.215	-12.215	0.000	0.000	0.000	0.000
278	P	358	LYS	1	0.819	0.890	19.011	12.279	12.279	0.000	0.000	0.000	0.000
279	P	359	VAL	0	0.010	0.011	21.184	0.524	0.524	0.000	0.000	0.000	0.000
280	P	360	ALA	0	0.022	0.011	21.739	0.455	0.455	0.000	0.000	0.000	0.000
281	P	361	GLU	-1	-0.830	-0.892	23.176	-10.654	-10.654	0.000	0.000	0.000	0.000
282	P	362	ALA	0	-0.031	-0.002	25.081	0.423	0.423	0.000	0.000	0.000	0.000
283	P	363	VAL	0	0.024	0.007	26.700	0.363	0.363	0.000	0.000	0.000	0.000
284	P	364	ALA	0	0.045	0.024	27.192	0.302	0.302	0.000	0.000	0.000	0.000
285	P	365	THR	0	-0.033	-0.025	28.798	0.336	0.336	0.000	0.000	0.000	0.000
286	P	366	PHE	0	-0.045	-0.027	31.022	0.312	0.312	0.000	0.000	0.000	0.000
287	P	367	LEU	0	0.016	0.003	30.291	0.279	0.279	0.000	0.000	0.000	0.000
288	P	368	ILE	0	0.019	0.015	31.258	0.246	0.246	0.000	0.000	0.000	0.000
289	P	369	ARG	1	0.862	0.934	34.850	7.607	7.607	0.000	0.000	0.000	0.000
290	P	370	HIS	0	-0.058	-0.028	36.169	0.374	0.374	0.000	0.000	0.000	0.000
291	P	371	ARG	1	0.788	0.860	38.115	7.397	7.397	0.000	0.000	0.000	0.000
292	P	372	PHE	0	0.016	0.005	35.983	0.078	0.078	0.000	0.000	0.000	0.000
293	P	373	ALA	0	0.000	-0.003	33.100	-0.074	-0.074	0.000	0.000	0.000	0.000
294	P	374	GLU	-1	-0.786	-0.851	34.418	-7.387	-7.387	0.000	0.000	0.000	0.000
295	P	375	PRO	0	-0.019	-0.011	31.152	-0.241	-0.241	0.000	0.000	0.000	0.000
296	P	376	ILE	0	-0.038	-0.005	27.143	0.227	0.227	0.000	0.000	0.000	0.000

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