FMO DATABASE

FMODB ID: 2276R

Calculation Name: 3QK7-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QK7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	282
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3706082.326381
FMO2-HF: Nuclear repulsion	3599177.395403
FMO2-HF: Total energy	-106904.930977
FMO2-MP2: Total energy	-107219.311581

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.
-3.152	-2.295	-0.005	-0.394	-0.458	-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 : -0.038 / q_NPA : -0.034

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	THR	0	-0.092	-0.048	3.870	0.951	1.808	-0.005	-0.394	-0.458	-0.001
4	A	7	ASP	-1	-0.872	-0.927	6.929	-0.936	-0.936	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.015	0.023	9.606	0.211	0.211	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.015	-0.013	11.514	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.011	0.013	14.263	0.064	0.064	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.010	0.009	16.511	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	12	ALA	0	-0.009	-0.008	20.092	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.027	-0.016	22.010	0.007	0.007	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.041	0.031	25.786	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.005	-0.034	28.512	0.000	0.000	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.766	0.887	31.009	0.049	0.049	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.073	0.031	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	ARG	1	1.037	0.988	35.065	0.045	0.045	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.011	0.009	35.954	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.035	0.016	34.219	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.075	-0.022	30.930	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.036	0.013	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.043	0.012	33.910	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.087	0.041	33.934	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	PHE	0	0.010	0.012	27.305	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.017	0.002	29.310	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.905	-0.927	29.587	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.019	-0.017	26.824	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.005	0.006	24.529	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.042	-0.055	25.004	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	TRP	0	0.002	-0.019	25.904	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	32	ILE	0	-0.036	-0.002	20.929	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.014	0.007	21.128	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.015	-0.003	21.227	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.866	-0.944	22.516	-0.177	-0.177	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.012	0.005	16.293	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.053	0.045	17.788	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.786	0.884	19.526	0.156	0.156	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.649	0.721	16.934	0.341	0.341	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.015	0.000	15.428	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.006	0.016	11.478	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.908	-0.943	13.989	-0.282	-0.282	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.034	-0.027	15.514	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.043	-0.021	14.019	0.042	0.042	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.001	-0.004	17.568	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.032	-0.021	18.542	0.013	0.013	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.008	0.011	21.680	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.851	-0.943	24.995	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.901	-0.934	26.361	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.073	-0.045	29.079	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.020	-0.014	31.594	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.827	-0.902	28.671	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.922	0.959	27.300	0.032	0.032	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.036	0.026	22.115	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.069	0.019	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.005	0.005	20.199	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.058	0.034	18.150	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.000	0.003	17.003	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	59	HIS	0	0.015	0.019	16.457	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.002	-0.018	13.891	0.011	0.011	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.036	-0.016	12.480	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.984	-0.994	12.254	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.138	-0.057	12.014	0.036	0.036	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.966	0.975	4.999	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.905	0.952	7.825	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.010	0.003	9.545	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.768	-0.857	7.050	-2.080	-2.080	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.022	-0.014	9.108	0.076	0.076	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.023	-0.023	12.657	0.041	0.041	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.016	0.014	16.148	0.014	0.014	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.007	-0.002	19.591	0.017	0.017	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.034	0.018	22.454	0.007	0.007	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.014	0.002	25.885	0.004	0.004	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.000	0.019	27.407	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.002	-0.004	28.865	0.007	0.007	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.045	0.009	30.619	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.877	-0.937	31.150	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.832	-0.898	26.229	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.047	-0.001	26.819	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.826	0.897	22.600	0.109	0.109	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.023	0.007	21.678	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	82	GLN	0	0.002	0.006	22.024	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.023	-0.006	17.231	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.013	0.009	16.625	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	GLN	0	0.050	0.017	17.780	0.008	0.008	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.900	0.947	19.134	0.031	0.031	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.051	-0.029	15.752	0.027	0.027	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.097	-0.036	14.388	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.004	0.022	10.239	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.029	0.008	10.753	0.052	0.052	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.024	-0.022	14.014	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.044	0.027	17.202	0.013	0.013	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.032	-0.032	20.009	0.005	0.005	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.000	0.003	23.403	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.032	0.018	26.035	0.012	0.012	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.847	0.908	27.654	0.081	0.081	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.003	0.006	27.795	0.008	0.008	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.064	-0.023	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.002	-0.016	24.175	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.010	0.007	26.140	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.897	0.948	24.530	0.059	0.059	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.009	-0.003	23.702	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.014	0.009	21.509	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.054	0.044	19.667	0.008	0.008	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.029	-0.003	21.609	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.003	-0.009	24.562	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.797	-0.901	26.538	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.025	0.015	30.173	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.838	-0.925	33.666	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.021	-0.030	34.569	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.012	0.012	38.355	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.025	0.012	39.927	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.053	0.028	40.811	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.019	-0.013	42.280	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.004	-0.009	44.405	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.041	-0.012	43.383	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.037	0.015	46.812	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.015	0.001	48.688	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.924	0.944	48.911	0.041	0.041	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.942	0.989	51.069	0.037	0.037	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.013	-0.002	52.577	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.024	-0.013	53.408	0.002	0.002	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.973	-0.978	53.759	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.074	-0.012	56.036	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.004	-0.009	59.075	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	HIS	0	-0.041	-0.015	57.589	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.040	-0.001	58.608	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.919	0.967	58.522	0.023	0.023	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.064	0.041	52.813	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.002	0.008	54.093	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	PHE	0	-0.017	-0.022	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	VAL	0	0.004	-0.006	47.702	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.003	0.000	43.377	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.004	-0.022	40.408	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.911	-0.967	42.066	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.046	-0.025	37.235	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.881	0.942	36.173	0.045	0.045	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.033	0.019	32.329	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.032	-0.009	32.132	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.008	0.008	33.878	0.004	0.004	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.037	-0.016	35.737	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.876	-0.939	37.934	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.011	0.008	33.606	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.873	0.948	36.998	0.069	0.069	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.028	-0.007	41.566	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	GLN	0	-0.023	-0.031	40.601	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.052	0.035	42.991	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.030	-0.020	44.422	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.017	-0.011	47.102	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.011	-0.010	43.287	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.020	-0.014	47.428	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	MET	0	-0.015	0.005	49.713	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.051	-0.005	51.139	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.973	-0.997	49.104	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.029	-0.024	53.241	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.024	-0.002	56.311	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.025	-0.001	56.443	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	MET	0	-0.020	-0.009	56.011	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.009	0.007	53.300	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.004	0.002	56.442	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.017	0.001	57.033	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.006	0.001	55.807	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.002	-0.033	54.937	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.019	0.024	47.702	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.039	-0.019	50.462	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.909	0.957	42.634	0.042	0.042	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.001	-0.002	46.338	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.847	-0.929	43.210	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.015	0.002	40.299	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.022	-0.014	42.729	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ARG	1	1.042	1.016	45.259	0.040	0.040	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.022	-0.028	47.745	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.035	0.029	47.745	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.000	-0.006	48.731	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	TYR	0	0.031	0.027	50.160	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.032	-0.012	52.474	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.001	-0.006	50.976	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.038	0.019	53.110	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.022	-0.014	55.552	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.893	0.949	52.402	0.029	0.029	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.010	0.002	53.741	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.006	-0.019	57.982	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.037	-0.004	60.794	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.065	-0.018	58.261	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.952	-0.971	62.668	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.019	-0.011	63.643	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.004	0.038	61.410	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	PRO	0	-0.044	-0.020	57.191	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	THR	0	-0.030	-0.027	59.686	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.020	0.007	55.667	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.042	-0.020	51.768	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.038	0.031	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.038	-0.016	46.277	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.777	-0.894	42.385	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	195	CYS	0	-0.047	-0.022	40.958	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.176	0.096	40.976	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	MET	0	-0.019	-0.008	41.762	0.003	0.003	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.033	-0.027	44.549	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.046	0.028	46.429	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.705	-0.860	47.700	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.059	0.008	49.214	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.033	-0.033	50.790	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.038	0.020	52.093	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	SER	0	0.011	-0.023	52.874	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.095	-0.052	55.307	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.007	-0.005	55.811	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.868	-0.921	57.797	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.871	0.943	59.350	0.027	0.027	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.064	-0.036	61.437	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.003	0.002	62.939	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.069	-0.042	61.515	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.018	0.014	55.611	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.037	0.023	58.734	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.025	-0.001	60.124	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.977	-1.001	62.805	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	216	GLY	0	-0.070	-0.007	62.680	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.049	-0.021	57.463	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.014	0.020	56.256	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.064	-0.030	51.249	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.024	0.014	47.939	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.018	0.011	46.681	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.001	-0.010	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.934	-0.968	39.198	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.000	0.008	42.119	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	LEU	0	-0.031	-0.017	45.558	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.078	-0.044	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.883	-0.940	41.486	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-1.026	-1.013	44.500	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.038	-0.029	46.718	0.003	0.003	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.048	-0.034	49.415	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.047	-0.016	52.544	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.896	-0.934	53.360	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.039	-0.031	54.336	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.019	0.021	52.098	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.006	0.000	49.818	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.001	-0.024	49.582	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.005	0.013	44.880	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	ILE	0	-0.040	-0.008	41.778	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	VAL	0	0.025	0.013	40.161	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	GLN	0	-0.020	-0.028	36.029	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ASN	0	0.053	0.000	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.007	0.015	34.054	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	ARG	1	1.002	0.993	31.285	0.092	0.092	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.011	0.007	29.599	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.015	0.001	29.040	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.038	0.005	27.693	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.000	0.004	25.483	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.933	0.971	23.917	0.128	0.128	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.018	-0.014	23.802	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.014	-0.003	21.058	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.004	0.002	19.312	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.028	-0.011	18.614	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	253	MET	0	0.010	0.024	19.604	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.012	0.000	14.653	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	255	CYM	-1	-0.682	-0.742	14.451	-0.511	-0.511	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.910	-0.950	14.543	-0.304	-0.304	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.072	-0.032	14.299	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.039	-0.018	9.805	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.053	-0.023	10.522	-0.110	-0.110	0.000	0.000	0.000	0.000
257	A	260	GLY	0	-0.056	-0.015	12.420	0.043	0.043	0.000	0.000	0.000	0.000
258	A	261	LYS	1	0.910	0.955	13.052	0.281	0.281	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.844	-0.933	16.813	-0.149	-0.149	0.000	0.000	0.000	0.000
260	A	263	PRO	0	0.034	0.000	17.481	0.004	0.004	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.880	0.943	20.351	0.096	0.096	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.941	-0.964	21.865	-0.135	-0.135	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.050	-0.017	18.237	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.059	-0.040	22.750	0.007	0.007	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.008	0.012	25.660	0.010	0.010	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.000	-0.009	27.950	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	TRP	0	-0.025	-0.009	29.458	0.003	0.003	0.000	0.000	0.000	0.000
268	A	271	GLN	0	0.001	-0.035	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.064	0.000	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.915	-0.959	39.542	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.038	-0.027	42.823	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.014	-0.008	46.150	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.923	-0.970	47.279	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.043	-0.039	50.340	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.966	-0.978	52.869	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	279	THR	0	-0.041	-0.017	53.338	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.808	-0.874	53.675	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	281	GLY	0	0.080	0.031	55.780	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.038	-0.026	59.397	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	ASN	0	-0.052	-0.019	61.853	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.931	0.972	63.144	0.024	0.024	0.000	0.000	0.000	0.000
282	A	285	NME	0	0.017	0.018	66.282	0.001	0.001	0.000	0.000	0.000	0.000

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