FMO DATABASE

FMODB ID: PJM69

Calculation Name: 1QLW-A-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1QLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIA5

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4686134.515589
FMO2-HF: Nuclear repulsion	4562173.273206
FMO2-HF: Total energy	-123961.242382
FMO2-MP2: Total energy	-124317.769874

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.
2.11	3.505	0.11	-0.577	-0.929	0.003

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 : 0.024 / q_NPA : 0.011

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	PRO	0	0.009	0.049	3.875	0.988	1.692	-0.008	-0.253	-0.443	0.000
4	A	7	LYS	1	0.918	0.953	6.548	0.328	0.328	0.000	0.000	0.000	0.000
5	A	8	THR	0	0.040	0.011	9.816	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.011	-0.001	12.407	0.079	0.079	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.009	0.001	14.816	0.004	0.004	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.014	0.009	18.033	0.011	0.011	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.031	0.016	21.518	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.028	0.012	21.089	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.022	-0.010	23.555	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.049	-0.028	24.680	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.048	-0.015	27.530	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.017	-0.002	29.443	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.012	-0.011	29.519	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	19	GLY	0	-0.014	-0.005	31.300	0.007	0.007	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.003	0.000	32.404	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.065	-0.019	33.207	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.057	0.030	35.964	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.055	-0.018	35.201	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.020	-0.013	38.234	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.022	0.010	41.111	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.819	0.914	43.399	0.043	0.043	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.814	-0.894	46.825	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.057	-0.035	48.966	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.016	0.000	51.600	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.011	-0.022	53.284	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.821	-0.903	55.400	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.096	-0.072	54.518	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.039	0.022	51.788	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.060	-0.032	53.338	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.011	-0.008	54.499	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.054	-0.029	57.733	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.077	0.027	59.160	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.901	0.962	55.018	0.034	0.034	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.021	-0.014	52.683	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.842	-0.908	56.978	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.059	-0.034	56.928	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	HIS	0	-0.044	-0.025	57.366	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.034	0.004	56.264	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.032	-0.014	52.396	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.012	0.000	48.680	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.003	0.000	44.804	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.008	-0.004	44.026	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.788	-0.910	40.823	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.037	0.007	39.680	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.020	-0.007	32.925	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.022	0.001	31.755	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.015	0.002	30.627	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.920	0.964	29.245	0.099	0.099	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.013	0.001	28.328	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.021	-0.016	25.561	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.030	0.016	25.880	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.027	0.026	22.255	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.026	-0.011	24.812	0.006	0.006	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.900	0.961	24.532	0.046	0.046	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.034	0.005	23.794	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.925	0.959	17.299	0.101	0.101	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.891	0.942	23.181	0.044	0.044	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.019	-0.001	23.525	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.022	0.014	23.168	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.007	0.014	18.565	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.001	-0.003	22.873	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.043	-0.016	19.971	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.017	-0.006	24.009	0.011	0.011	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.023	0.030	25.013	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.086	0.048	25.849	0.010	0.010	0.000	0.000	0.000	0.000
68	A	72	CYS	0	-0.063	-0.019	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.024	0.028	25.124	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.076	0.030	28.586	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.048	0.020	26.761	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	76	MET	0	0.012	0.015	25.081	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.069	-0.033	21.873	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	78	TRP	0	-0.030	-0.039	18.906	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.920	-0.948	20.768	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.050	-0.030	20.949	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.019	-0.021	16.991	0.011	0.011	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.020	0.000	20.444	0.013	0.013	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.797	-0.871	18.494	-0.289	-0.289	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.014	-0.002	21.340	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.737	0.851	14.100	0.423	0.423	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.014	0.010	15.696	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.097	0.054	16.201	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	88	TRP	0	-0.023	-0.049	13.079	0.030	0.030	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.833	-0.900	17.089	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.766	-0.879	18.989	-0.210	-0.210	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.072	-0.088	9.422	0.037	0.037	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.001	-0.021	14.533	0.007	0.007	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.005	0.020	17.379	0.022	0.022	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.737	0.854	16.665	0.215	0.215	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.863	0.950	9.956	0.393	0.393	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.004	0.001	16.214	0.021	0.021	0.000	0.000	0.000	0.000
93	A	97	TYR	0	-0.024	-0.016	16.217	0.018	0.018	0.000	0.000	0.000	0.000
94	A	98	SER	0	0.060	0.008	20.835	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.046	-0.012	21.401	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	TYR	0	0.006	-0.009	24.193	0.012	0.012	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.026	0.017	24.395	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.037	-0.022	26.991	0.009	0.009	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.751	-0.878	29.174	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.037	-0.037	29.641	0.013	0.013	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.019	-0.032	33.084	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.021	0.006	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.775	0.880	30.830	0.091	0.091	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.036	0.020	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.866	0.918	34.132	0.090	0.090	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.062	-0.018	35.210	0.004	0.004	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.013	0.006	37.977	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.008	0.009	40.498	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.778	-0.872	42.846	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.015	-0.007	46.111	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.005	-0.007	48.275	0.002	0.002	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.037	0.020	49.751	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.016	0.008	46.394	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.012	-0.009	51.000	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.003	0.000	53.903	0.001	0.001	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.012	0.005	53.288	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.911	0.965	54.033	0.035	0.035	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.053	-0.036	56.457	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.024	-0.001	59.039	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.913	0.956	59.465	0.027	0.027	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.026	0.020	56.265	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	PRO	0	0.027	0.017	56.024	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.078	0.028	53.401	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.027	-0.017	52.026	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.052	-0.027	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.033	-0.007	48.687	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.015	-0.006	44.495	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.868	-0.935	41.814	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.056	-0.024	40.550	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.003	-0.003	33.453	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.042	0.007	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.017	0.007	31.563	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.042	0.018	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	138	HIS	1	0.953	0.970	31.023	0.086	0.086	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.870	-0.938	30.301	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.018	-0.006	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.024	0.004	27.951	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	TRP	0	-0.010	-0.005	25.914	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.012	0.011	25.591	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.048	-0.021	26.196	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.013	-0.014	22.590	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.755	0.867	18.330	0.151	0.151	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.016	-0.004	20.717	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.051	0.014	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.059	-0.005	24.458	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.955	0.970	27.300	0.067	0.067	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.017	0.049	29.313	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.039	-0.022	29.590	0.006	0.006	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.884	-0.948	27.987	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	154	ALA	0	0.003	0.000	22.482	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	155	PHE	0	-0.027	-0.023	20.158	0.012	0.012	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.915	0.942	20.567	0.069	0.069	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.834	-0.881	15.297	-0.170	-0.170	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.009	0.021	15.313	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.001	-0.012	9.796	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.013	0.021	14.677	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.012	0.007	17.237	0.018	0.018	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.016	-0.003	19.326	0.023	0.023	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.018	-0.014	19.490	0.016	0.016	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.006	0.010	22.641	0.011	0.011	0.000	0.000	0.000	0.000
161	A	165	GLN	0	0.027	0.006	24.509	0.005	0.005	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.013	-0.007	26.207	0.005	0.005	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.838	-0.922	25.722	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.061	-0.023	23.781	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	TRP	0	-0.045	-0.055	26.298	0.005	0.005	0.000	0.000	0.000	0.000
166	A	170	GLN	0	-0.010	-0.002	29.833	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.012	0.013	24.166	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	MET	0	-0.074	-0.024	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.043	-0.018	30.828	0.007	0.007	0.000	0.000	0.000	0.000
170	A	174	PRO	0	-0.043	-0.036	33.935	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.745	-0.872	33.094	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	176	TRP	0	0.069	0.026	36.073	0.005	0.005	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.037	-0.017	33.919	0.004	0.004	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.028	0.014	37.324	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.094	-0.030	40.129	0.004	0.004	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.043	-0.012	38.247	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	PRO	0	-0.002	-0.008	41.438	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.011	0.019	37.259	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.002	-0.028	36.362	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.077	0.074	34.991	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.057	0.014	36.848	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.003	-0.015	31.771	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.021	0.001	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.051	0.019	34.630	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.018	-0.018	35.774	0.004	0.004	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.037	0.015	29.649	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.007	0.024	32.869	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.941	0.963	35.022	0.046	0.046	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.015	-0.004	30.155	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.044	0.014	31.183	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ILE	0	-0.035	-0.024	32.273	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.886	0.954	35.134	0.055	0.055	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.051	-0.034	29.046	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.947	-0.947	31.970	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.013	0.006	29.430	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	THR	0	-0.088	-0.042	25.887	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	201	VAL	0	0.008	0.002	20.519	0.006	0.006	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.011	-0.002	23.909	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.021	0.008	17.697	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.025	-0.007	22.207	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	205	HIS	0	-0.013	-0.021	20.775	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.035	-0.024	23.174	0.008	0.008	0.000	0.000	0.000	0.000
203	A	207	GLN	0	0.052	0.051	25.149	0.003	0.003	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.014	-0.012	26.658	0.006	0.006	0.000	0.000	0.000	0.000
205	A	209	GLY	0	-0.018	-0.018	25.024	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.063	0.013	25.947	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.007	-0.024	28.975	0.006	0.006	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.008	-0.002	25.686	0.007	0.007	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.037	0.018	24.322	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.039	0.017	29.972	0.004	0.004	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.036	-0.021	31.487	0.004	0.004	0.000	0.000	0.000	0.000
212	A	216	ALA	0	0.005	-0.013	30.658	0.004	0.004	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.034	-0.006	32.766	0.004	0.004	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.076	-0.021	35.459	0.003	0.003	0.000	0.000	0.000	0.000
215	A	219	ASN	0	-0.011	-0.028	36.160	0.004	0.004	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.071	0.051	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.925	0.962	33.008	0.032	0.032	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.028	0.011	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.014	0.006	27.984	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.035	-0.011	24.754	0.004	0.004	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.006	-0.010	22.214	0.005	0.005	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.025	-0.001	23.347	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.004	0.006	17.324	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.027	-0.007	20.283	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	VAL	0	0.030	0.001	17.255	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.734	-0.823	18.362	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.006	-0.003	20.998	0.004	0.004	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.020	0.004	24.389	0.003	0.003	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.960	-0.989	27.522	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	269	CYS	0	-0.068	-0.017	23.084	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	235	PRO	0	-0.009	-0.007	27.727	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.959	0.989	30.119	0.039	0.039	0.000	0.000	0.000	0.000
233	A	237	PRO	0	0.069	0.032	31.669	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.924	-0.975	32.644	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.914	-0.960	32.852	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	240	VAL	0	-0.024	-0.014	30.014	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.965	0.984	32.314	0.022	0.022	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.043	-0.035	34.436	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.015	0.009	29.147	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.018	0.006	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.015	-0.009	29.602	0.004	0.004	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.043	-0.008	26.091	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	PRO	0	-0.063	-0.019	22.401	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.028	0.004	22.321	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.026	0.000	14.601	0.005	0.005	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.023	0.003	18.861	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.002	-0.001	13.751	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	PHE	0	0.015	-0.017	15.767	0.006	0.006	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.001	0.002	14.299	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.773	-0.880	14.369	-0.143	-0.143	0.000	0.000	0.000	0.000
251	A	255	HIS	1	0.780	0.854	16.372	0.146	0.146	0.000	0.000	0.000	0.000
252	A	256	ILE	0	0.024	0.013	18.966	0.009	0.009	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.923	-0.976	20.899	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.919	-0.944	22.702	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	259	PHE	0	-0.014	-0.008	23.298	0.002	0.002	0.000	0.000	0.000	0.000
256	A	260	PRO	0	0.027	0.004	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.918	0.970	27.800	0.088	0.088	0.000	0.000	0.000	0.000
258	A	262	TRP	0	-0.006	-0.027	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.034	0.031	24.588	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	PRO	0	-0.025	-0.033	25.637	0.003	0.003	0.000	0.000	0.000	0.000
261	A	265	ARG	1	0.876	0.950	25.331	0.093	0.093	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.030	0.029	19.774	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.956	0.974	23.275	0.037	0.037	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.001	-0.004	25.820	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	HIS	0	0.055	0.023	19.797	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	-0.008	0.012	24.294	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	PHE	0	-0.012	0.000	24.958	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	ILE	0	0.002	-0.006	21.565	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.900	-0.949	24.571	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.027	-0.018	26.535	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.025	-0.016	25.109	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ASN	0	0.003	-0.002	22.791	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	ALA	0	-0.030	-0.004	27.119	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	ALA	0	-0.063	-0.024	30.403	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	GLY	0	-0.015	-0.007	30.399	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	GLY	0	0.001	0.000	28.198	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	LYS	1	0.857	0.926	22.099	0.022	0.022	0.000	0.000	0.000	0.000
278	A	283	GLY	0	0.021	0.009	22.221	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	284	GLN	0	-0.029	-0.018	14.266	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.043	0.025	17.476	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	286	MET	0	-0.032	-0.005	11.394	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	287	SER	0	0.014	0.005	14.507	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.028	-0.001	9.288	0.023	0.023	0.000	0.000	0.000	0.000
284	A	289	PRO	0	0.072	0.033	10.087	0.002	0.002	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.037	-0.008	11.621	0.047	0.047	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.064	-0.032	7.593	0.064	0.064	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.013	0.003	6.929	0.078	0.078	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.079	-0.032	5.528	-0.111	-0.111	0.000	0.000	0.000	0.000
289	A	294	HIS	0	0.015	0.004	8.063	0.100	0.100	0.000	0.000	0.000	0.000
290	A	295	GLY	0	0.034	0.003	11.369	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	296	ASN	0	-0.107	-0.083	11.014	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	297	SER	0	0.003	-0.008	14.166	0.059	0.059	0.000	0.000	0.000	0.000
293	A	298	HIS	1	0.846	0.903	17.165	0.147	0.147	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.042	-0.001	19.335	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	MET	0	0.049	0.033	13.831	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	301	MET	0	-0.016	-0.003	14.270	-0.077	-0.077	0.000	0.000	0.000	0.000
297	A	302	GLN	0	-0.032	-0.029	16.253	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.701	-0.821	13.613	-0.363	-0.363	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.902	0.936	12.514	0.348	0.348	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.028	0.014	7.928	0.135	0.135	0.000	0.000	0.000	0.000
301	A	306	ASN	0	0.001	-0.006	9.257	-0.261	-0.261	0.000	0.000	0.000	0.000
302	A	307	LEU	0	0.050	0.016	9.380	0.029	0.029	0.000	0.000	0.000	0.000
303	A	308	GLN	0	-0.001	-0.009	2.814	0.580	1.271	0.118	-0.324	-0.486	0.003
304	A	309	VAL	0	-0.006	-0.002	6.662	0.213	0.213	0.000	0.000	0.000	0.000
305	A	310	ALA	0	0.002	0.004	9.398	0.152	0.152	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.795	-0.888	6.895	-0.830	-0.830	0.000	0.000	0.000	0.000
307	A	312	LEU	0	-0.022	-0.004	6.467	0.216	0.216	0.000	0.000	0.000	0.000
308	A	313	ILE	0	0.004	0.005	9.277	0.143	0.143	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.017	-0.018	12.005	0.076	0.076	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.832	-0.881	10.023	0.075	0.075	0.000	0.000	0.000	0.000
311	A	316	TRP	0	-0.021	-0.010	12.089	0.051	0.051	0.000	0.000	0.000	0.000
312	A	317	ILE	0	0.017	0.003	14.731	0.031	0.031	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.020	0.010	15.692	0.020	0.020	0.000	0.000	0.000	0.000
314	A	319	ARG	1	0.847	0.900	12.412	0.016	0.016	0.000	0.000	0.000	0.000
315	A	320	ASN	0	-0.089	-0.039	17.706	0.024	0.024	0.000	0.000	0.000	0.000
316	A	321	THR	0	-0.025	-0.029	20.012	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	322	ALA	0	-0.021	-0.003	20.699	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	NME	0	-0.018	0.006	22.394	0.006	0.006	0.000	0.000	0.000	0.000
319	A	575	SO4	-2	-1.787	-1.889	29.439	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	576	SO4	-2	-1.714	-1.857	27.807	-0.191	-0.191	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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