FMO DATABASE

FMODB ID: Q17KY

Calculation Name: 3S4U-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q1R3F7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4111099.050287
FMO2-HF: Nuclear repulsion	3994581.084712
FMO2-HF: Total energy	-116517.965575
FMO2-MP2: Total energy	-116863.074271

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
0.098	0.994	-0.005	-0.398	-0.492	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	ALA	0	0.000	0.019	3.869	0.759	1.655	-0.005	-0.398	-0.492	-0.001
4	A	7	LEU	0	-0.007	0.001	6.053	-0.165	-0.165	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.066	-0.012	9.775	0.188	0.188	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.084	0.025	12.992	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.053	0.023	16.499	0.017	0.017	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.002	-0.013	19.217	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.012	-0.008	22.749	0.005	0.005	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.024	-0.015	25.385	0.008	0.008	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.055	0.028	27.714	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.926	-0.969	29.505	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.034	-0.028	28.698	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.033	0.007	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.017	-0.006	27.092	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.012	-0.002	28.679	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.039	0.040	24.965	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.973	0.964	20.562	0.015	0.015	0.000	0.000	0.000	0.000
19	A	22	PRO	0	-0.008	0.018	22.901	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.063	-0.038	25.343	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	TRP	0	0.073	0.024	20.464	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.015	0.013	18.295	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.005	0.005	19.092	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.097	0.052	19.778	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.008	-0.004	15.464	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	29	GLN	0	0.016	0.008	15.245	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.922	-0.965	16.240	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	31	MET	0	-0.006	0.021	13.945	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.961	-1.010	11.301	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.864	0.980	11.597	0.004	0.004	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.883	0.959	13.577	0.070	0.070	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.035	-0.010	10.901	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.019	-0.009	10.282	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.102	-0.062	6.166	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.976	0.974	6.630	-0.387	-0.387	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.065	0.033	8.651	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.001	0.016	10.439	0.053	0.053	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.014	-0.006	12.886	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.061	-0.021	14.255	0.008	0.008	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.038	0.011	17.986	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.028	-0.029	21.040	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.019	0.029	23.719	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.813	-0.930	26.321	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.044	0.007	25.558	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.013	0.031	25.492	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.057	0.019	24.392	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.004	0.005	20.320	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.052	0.017	20.891	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.052	-0.014	21.567	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.062	0.025	18.586	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.036	0.009	17.076	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.833	0.932	17.998	0.100	0.100	0.000	0.000	0.000	0.000
53	A	56	PHE	0	-0.015	-0.005	17.546	0.006	0.006	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.072	-0.068	13.043	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.954	0.985	12.726	0.084	0.084	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.000	0.011	13.502	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.818	-0.926	10.590	-0.658	-0.658	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.033	-0.029	14.248	0.010	0.010	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.021	-0.010	17.086	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	TRP	0	0.012	0.024	20.124	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.042	-0.017	21.525	0.015	0.015	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.160	0.074	26.018	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	ASN	0	-0.027	-0.043	29.804	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.073	0.037	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.054	0.015	27.581	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.072	-0.027	26.717	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	70	MET	0	0.006	0.006	27.421	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.891	-0.952	29.422	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.009	-0.006	23.827	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.079	-0.038	24.768	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.870	-0.893	26.592	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.855	0.932	26.621	0.090	0.090	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.054	-0.039	21.650	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.050	-0.014	19.497	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.094	0.058	20.913	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	79	GLN	0	0.018	-0.021	22.055	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.038	-0.003	22.649	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.003	-0.001	19.371	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.039	0.012	23.834	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.008	0.009	25.564	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.021	-0.062	26.643	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.029	-0.018	28.735	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.047	0.039	31.617	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.070	0.016	32.633	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.957	-0.949	34.028	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.004	-0.003	36.195	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.183	-0.085	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.042	0.009	34.879	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.056	0.022	35.331	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.032	-0.020	37.001	0.005	0.005	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.059	0.038	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.018	-0.040	43.535	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.057	-0.039	46.016	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.011	0.016	49.672	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.045	-0.014	53.153	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.067	0.034	55.675	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.013	-0.012	58.938	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.873	0.913	58.959	0.019	0.019	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.918	-0.940	61.920	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.027	-0.005	62.949	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.019	-0.009	64.383	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.004	0.016	60.679	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.047	-0.044	59.461	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.016	0.022	57.825	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.066	0.020	53.457	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.032	-0.008	57.243	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.781	-0.904	60.088	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.022	0.013	58.473	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.012	-0.002	57.661	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.010	0.015	60.789	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.907	0.967	64.560	0.020	0.020	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.913	0.942	61.518	0.024	0.024	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.958	0.981	64.267	0.021	0.021	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.941	-0.966	66.919	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.058	-0.025	63.549	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.121	-0.126	63.853	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.018	0.003	54.347	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.053	0.026	57.148	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.038	-0.025	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.046	0.057	50.270	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.766	-0.883	47.690	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.013	-0.038	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.119	-0.049	45.147	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.013	0.039	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.057	0.006	40.194	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.038	0.029	42.747	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.053	0.031	44.385	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	PHE	0	-0.003	0.029	47.153	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.012	-0.006	43.565	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.018	-0.007	42.488	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.031	-0.025	45.391	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.038	-0.004	48.935	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	TYR	0	0.006	0.011	45.294	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.073	-0.055	41.856	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.032	0.003	48.507	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.037	0.007	51.989	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.003	0.014	50.015	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.910	0.955	47.555	0.042	0.042	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.095	-0.044	51.749	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.051	-0.015	54.894	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.027	-0.005	56.342	0.002	0.002	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.012	-0.013	56.358	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.027	0.003	55.949	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.043	0.001	57.937	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.938	-0.945	61.017	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.024	-0.024	59.051	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.949	0.998	63.634	0.017	0.017	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.974	0.987	63.776	0.018	0.018	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.002	-0.010	58.455	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.024	0.004	59.311	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.022	-0.048	53.091	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.010	0.000	54.041	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.026	0.023	50.800	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.016	-0.013	48.820	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.845	-0.918	50.517	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	159	THR	0	0.042	0.021	52.123	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.014	0.007	53.570	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.004	-0.006	53.014	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.006	-0.011	54.997	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.007	-0.010	57.654	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.029	-0.004	57.517	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.003	0.010	58.486	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.073	-0.039	60.363	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.890	0.947	63.044	0.016	0.016	0.000	0.000	0.000	0.000
165	A	168	GLN	0	-0.006	0.009	62.169	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.073	-0.028	59.273	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.817	-0.838	62.325	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.004	-0.005	57.157	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.025	0.016	55.474	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.026	-0.038	50.728	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.047	-0.046	49.799	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.026	0.022	44.373	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.086	0.004	43.373	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.856	-0.909	40.007	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.086	-0.058	43.912	0.003	0.003	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.040	-0.009	47.098	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.877	-0.932	43.821	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	181	LYS	1	1.038	1.019	43.222	0.031	0.031	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.003	0.024	47.602	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.953	0.959	49.053	0.027	0.027	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.032	-0.020	48.649	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.072	-0.026	51.007	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.036	-0.001	52.617	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.049	0.035	54.035	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.935	-0.992	55.287	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.931	0.974	57.849	0.016	0.016	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.016	0.000	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.921	0.970	55.774	0.017	0.017	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.888	-0.951	57.876	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.026	0.006	54.229	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.847	0.919	56.646	0.021	0.021	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.050	-0.018	50.797	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.022	-0.006	54.145	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	TRP	0	-0.007	-0.003	47.602	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.965	0.980	45.336	0.038	0.038	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.142	-0.130	43.415	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.122	0.050	41.418	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.027	0.083	37.141	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.012	0.003	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.014	-0.009	33.592	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.085	0.035	32.593	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.844	-0.908	28.193	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.024	0.027	26.140	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.027	-0.019	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.028	-0.001	21.592	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	209	TRP	0	0.034	0.003	16.798	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.888	0.935	11.072	0.585	0.585	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.940	0.959	17.026	0.155	0.155	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.059	-0.007	15.516	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.019	0.029	12.106	-0.068	-0.068	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.004	-0.022	11.137	0.010	0.010	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.948	-0.957	13.633	-0.280	-0.280	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.140	0.046	11.680	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.066	-0.028	10.226	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.902	0.955	12.348	0.359	0.359	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.828	-0.908	15.762	-0.220	-0.220	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.943	0.987	11.279	0.338	0.338	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.020	0.001	13.288	0.039	0.039	0.000	0.000	0.000	0.000
219	A	222	TYR	0	0.017	-0.001	16.020	0.040	0.040	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.833	-0.923	18.839	-0.135	-0.135	0.000	0.000	0.000	0.000
221	A	224	PHE	0	-0.095	-0.027	16.843	0.026	0.026	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.022	-0.027	17.016	0.019	0.019	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.020	0.057	21.280	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.134	-0.090	21.901	0.028	0.028	0.000	0.000	0.000	0.000
225	A	228	TYR	0	-0.015	0.003	21.400	0.011	0.011	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.066	0.009	23.573	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	LYS	1	0.884	0.942	25.697	0.084	0.084	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.049	-0.007	26.275	0.007	0.007	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.044	0.002	28.621	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.898	-0.946	26.046	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.820	-0.913	23.409	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.811	0.901	26.032	0.039	0.039	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.038	0.027	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.030	-0.019	23.589	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.043	-0.020	25.097	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.870	-0.913	27.394	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.890	0.951	27.600	0.018	0.018	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.084	-0.035	24.637	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	GLY	0	0.030	0.021	28.623	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	TRP	0	-0.052	-0.037	24.655	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.049	0.031	30.464	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	PRO	0	-0.056	-0.051	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.007	0.012	23.589	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.939	0.981	27.752	0.068	0.068	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.066	-0.024	27.128	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	249	SER	0	-0.114	-0.094	26.885	0.010	0.010	0.000	0.000	0.000	0.000
247	A	250	SER	0	0.037	0.018	27.294	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.788	-0.918	27.052	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.015	-0.017	29.593	0.007	0.007	0.000	0.000	0.000	0.000
250	A	253	GLN	0	-0.006	0.042	30.101	0.003	0.003	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.040	-0.026	29.722	0.006	0.006	0.000	0.000	0.000	0.000
252	A	255	VAL	0	0.035	0.025	33.869	0.003	0.003	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.013	0.018	36.320	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.015	-0.021	34.297	0.003	0.003	0.000	0.000	0.000	0.000
255	A	258	ARG	1	0.871	0.909	31.748	0.088	0.088	0.000	0.000	0.000	0.000
256	A	259	GLN	0	0.086	0.051	37.372	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	LEU	0	-0.008	0.001	39.940	0.003	0.003	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.040	-0.001	37.678	0.003	0.003	0.000	0.000	0.000	0.000
259	A	262	LEU	0	0.036	0.008	39.444	0.002	0.002	0.000	0.000	0.000	0.000
260	A	263	PHE	0	0.008	0.013	42.087	0.003	0.003	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.949	0.959	41.200	0.046	0.046	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.942	-0.963	41.238	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	266	MET	0	0.003	0.017	44.190	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.030	-0.031	47.189	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.011	-0.018	46.106	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	VAL	0	-0.008	0.011	47.043	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.905	0.960	49.545	0.034	0.034	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.912	-0.948	51.441	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.049	-0.032	48.956	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.927	0.952	51.607	0.028	0.028	0.000	0.000	0.000	0.000
271	A	274	GLY	0	0.011	0.020	53.350	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.010	-0.006	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	ASN	0	-0.049	-0.040	53.751	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.880	-0.967	55.244	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	278	GLN	0	-0.031	-0.006	55.085	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.773	-0.892	51.746	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.863	0.960	51.431	0.028	0.028	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.022	0.014	51.866	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.016	0.061	50.215	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.969	0.985	46.288	0.039	0.039	0.000	0.000	0.000	0.000
281	A	284	THR	0	0.063	0.022	47.813	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.083	-0.098	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.005	0.009	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.002	0.000	44.144	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	GLN	0	-0.029	-0.022	45.112	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	ALA	0	0.037	0.023	45.318	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.024	-0.005	40.320	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.020	0.001	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.814	-0.905	44.604	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	293	ASP	-1	-0.879	-0.951	42.071	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.081	-0.045	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.897	-0.953	41.961	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.855	0.909	44.863	0.048	0.048	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.007	0.024	37.136	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	ASN	0	-0.002	0.000	40.953	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	ASN	0	-0.037	-0.010	42.427	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.030	0.016	41.925	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.001	-0.029	36.967	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.059	-0.034	40.964	0.001	0.001	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.035	-0.007	43.743	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	MET	0	-0.056	-0.009	37.726	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	SER	0	0.042	0.089	42.748	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.098	-0.138	43.264	0.000	0.000	0.000	0.000	0.000	0.000
304	A	307	NME	0	-0.006	0.026	43.126	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )