FMO DATABASE

FMODB ID: N3M6Q

Calculation Name: 1PSW-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PSW

Chain ID: A

ChEMBL ID:

UniProt ID: P37692

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5158127.051761
FMO2-HF: Nuclear repulsion	5025773.253139
FMO2-HF: Total energy	-132353.798623
FMO2-MP2: Total energy	-132735.23848

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:1:MET )

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

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.
-21.341	-9.621	10.836	-8.226	-14.325	-0.061

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.008

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	3	ILE	0	0.022	-0.001	2.364	0.141	2.682	1.052	-0.957	-2.635	0.002
4	A	4	LEU	0	-0.004	0.013	5.285	-0.738	-0.708	0.000	-0.009	-0.020	0.000
5	A	5	VAL	0	0.004	-0.010	8.796	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.049	-0.012	11.101	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.081	0.020	14.802	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.052	-0.019	16.425	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.020	-0.025	19.920	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.045	0.021	22.783	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.054	0.029	22.965	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.078	0.044	23.103	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.889	-0.948	21.115	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.038	-0.019	17.522	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.028	0.040	18.313	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.016	0.003	19.156	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.090	-0.068	14.960	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.063	0.016	14.040	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.021	-0.005	13.957	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.048	0.001	10.034	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.032	0.002	9.394	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.965	0.969	9.527	0.096	0.096	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.037	-0.031	10.897	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.058	-0.040	5.673	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.001	-0.009	6.318	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.003	0.025	7.935	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.853	0.934	7.858	0.481	0.481	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.050	-0.013	2.853	-0.110	0.698	0.108	-0.160	-0.757	-0.001
29	A	29	PRO	0	0.013	0.017	4.372	-0.362	-0.136	0.000	-0.031	-0.195	0.000
30	A	30	GLN	0	0.009	-0.013	3.027	-3.877	-2.134	0.174	-0.743	-1.173	-0.006
31	A	31	ALA	0	0.033	0.033	2.078	-9.447	-8.050	4.774	-2.975	-3.196	-0.035
32	A	32	ILE	0	-0.006	-0.007	3.236	2.224	3.082	0.024	-0.095	-0.786	0.000
33	A	33	ILE	0	0.014	0.005	5.182	0.523	0.537	0.000	-0.014	0.001	0.000
34	A	34	ASP	-1	-0.749	-0.836	7.345	0.542	0.542	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	-0.002	10.361	0.121	0.121	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.047	-0.008	13.018	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.029	0.000	15.947	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.013	-0.012	19.132	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.055	0.025	22.166	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.028	0.006	23.998	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.016	0.002	20.434	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.955	0.991	19.152	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.009	0.005	20.675	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.060	0.046	20.651	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.018	-0.009	15.324	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.100	-0.051	17.235	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.820	0.883	19.435	0.068	0.068	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.061	-0.016	15.391	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.020	0.014	15.197	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.845	-0.928	10.747	-0.438	-0.438	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.082	-0.038	10.095	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.084	-0.029	8.910	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.924	-0.973	11.041	0.392	0.392	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.002	0.003	13.372	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.025	-0.018	13.175	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.007	-0.005	16.511	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.043	-0.035	19.976	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	NME	0	0.005	0.027	21.836	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	ACE	0	-0.016	-0.018	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.787	-0.895	27.338	0.180	0.180	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.056	-0.020	26.438	0.021	0.021	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.004	-0.009	26.037	0.017	0.017	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.839	-0.931	26.250	0.197	0.197	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.923	0.957	22.196	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.941	0.982	21.247	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.956	0.987	21.643	-0.176	-0.176	0.000	0.000	0.000	0.000
67	A	72	LEU	0	0.065	0.031	19.029	0.020	0.020	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.022	0.010	17.400	0.039	0.039	0.000	0.000	0.000	0.000
69	A	74	HIS	0	-0.030	-0.034	17.028	0.072	0.072	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.025	-0.021	17.982	0.021	0.021	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.019	0.004	13.663	0.029	0.029	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.899	0.960	12.858	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.941	-0.964	12.753	0.521	0.521	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.900	0.961	10.027	-0.539	-0.539	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.878	0.946	8.468	-0.586	-0.586	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.064	-0.063	6.627	0.257	0.257	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.822	-0.906	2.494	-2.094	0.582	4.041	-2.814	-3.902	-0.024
78	A	83	ARG	1	0.880	0.920	3.298	-5.701	-4.265	0.663	-0.422	-1.677	0.003
79	A	84	ALA	0	0.009	0.001	5.585	-0.530	-0.539	0.000	-0.006	0.015	0.000
80	A	85	TYR	0	0.016	0.018	6.103	0.186	0.186	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.035	-0.017	11.025	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.028	-0.005	13.614	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	88	PRO	0	-0.026	0.000	16.664	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	89	ASN	0	0.040	-0.009	19.700	0.037	0.037	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.008	0.006	22.307	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.092	0.029	21.946	0.034	0.034	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.983	0.970	21.864	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.079	-0.042	19.645	0.028	0.028	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.063	0.030	17.084	0.039	0.039	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.041	-0.015	17.455	0.034	0.034	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.029	0.012	15.589	0.019	0.019	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.047	0.009	12.556	0.024	0.024	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.007	0.016	13.812	0.059	0.059	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.037	-0.027	16.108	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.014	0.011	13.362	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.064	-0.030	13.626	0.039	0.039	0.000	0.000	0.000	0.000
97	A	102	ILE	0	-0.012	0.013	8.126	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.006	0.019	6.847	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.024	-0.005	6.671	-0.322	-0.322	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.849	0.903	8.599	-0.413	-0.413	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.009	-0.015	10.293	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.012	0.000	12.065	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	108	TRP	0	-0.015	-0.003	15.195	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.913	0.942	18.687	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.008	-0.013	21.212	0.008	0.008	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.865	-0.921	23.145	0.173	0.173	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.000	-0.014	24.501	0.011	0.011	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.906	0.993	17.313	-0.353	-0.353	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.027	-0.010	19.746	0.031	0.031	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.017	0.030	20.295	0.005	0.005	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.048	-0.034	18.155	0.029	0.029	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.016	0.017	14.520	0.077	0.077	0.000	0.000	0.000	0.000
113	A	118	ASN	0	-0.026	-0.002	12.012	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.756	-0.863	11.858	0.674	0.674	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.009	0.007	14.293	0.004	0.004	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.836	0.917	12.064	-0.569	-0.569	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.010	-0.023	18.486	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.027	-0.017	22.164	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.834	-0.902	23.484	0.069	0.069	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.923	0.917	26.149	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.895	-0.934	27.652	0.038	0.038	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.009	0.016	25.228	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	128	TRP	0	-0.063	-0.030	19.204	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.067	0.052	24.458	0.015	0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.043	0.032	23.844	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.036	-0.009	21.074	0.010	0.010	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.043	0.008	19.013	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.832	-0.931	18.351	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.836	0.905	18.357	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	135	TYR	0	-0.010	-0.007	15.355	0.053	0.053	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.022	0.015	14.019	0.057	0.057	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.025	0.011	13.537	0.020	0.020	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.077	-0.037	12.466	0.058	0.058	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.013	0.004	9.248	0.216	0.216	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.002	-0.002	9.198	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.888	-0.942	10.540	0.434	0.434	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.931	0.953	12.722	-0.359	-0.359	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.050	-0.011	15.628	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.008	-0.005	14.934	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.024	0.003	15.256	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.889	0.967	19.070	0.026	0.026	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.003	-0.010	22.564	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.055	0.020	21.456	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	149	GLN	0	-0.025	0.000	22.002	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.865	-0.954	20.338	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.051	-0.028	16.423	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.040	-0.025	15.125	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.019	0.036	18.056	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.003	-0.010	19.885	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.010	-0.001	18.128	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.013	-0.002	13.648	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	157	TRP	0	0.034	0.018	17.205	0.021	0.021	0.000	0.000	0.000	0.000
153	A	158	PRO	0	-0.017	0.011	18.469	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.025	-0.020	19.199	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.014	0.003	19.631	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	161	GLN	0	0.013	0.006	21.969	0.005	0.005	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.014	0.002	23.990	0.005	0.005	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.037	-0.004	26.822	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.786	-0.918	28.649	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.006	0.009	31.336	0.008	0.008	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.789	-0.876	25.861	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.912	0.951	30.573	0.089	0.089	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.003	0.011	33.118	0.008	0.008	0.000	0.000	0.000	0.000
164	A	169	TYR	0	-0.007	-0.003	32.512	0.006	0.006	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.014	-0.008	31.898	0.007	0.007	0.000	0.000	0.000	0.000
166	A	171	CYS	0	0.017	0.005	34.472	0.005	0.005	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.013	0.011	37.637	0.005	0.005	0.000	0.000	0.000	0.000
168	A	173	GLN	0	-0.048	-0.010	33.100	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	PHE	0	-0.022	-0.015	33.933	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.052	-0.023	39.170	0.002	0.002	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.008	0.004	38.321	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.055	0.035	42.228	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.002	-0.015	42.338	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.980	-0.992	43.861	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.862	0.932	45.460	0.018	0.018	0.000	0.000	0.000	0.000
176	A	181	PRO	0	-0.006	0.030	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	MET	0	0.043	0.012	36.964	0.004	0.004	0.000	0.000	0.000	0.000
178	A	183	ILE	0	0.013	0.030	39.519	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	184	GLY	0	0.026	0.000	36.845	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.013	-0.011	37.889	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	CYS	0	-0.026	-0.013	34.018	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.035	0.014	36.299	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.044	0.018	36.512	0.003	0.003	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.026	-0.010	34.269	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.855	-0.922	29.233	0.044	0.044	0.000	0.000	0.000	0.000
186	A	191	PHE	0	-0.048	-0.036	29.420	0.004	0.004	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.038	0.035	34.384	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	PRO	0	0.003	-0.016	37.929	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.030	0.032	40.429	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.864	0.924	33.779	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.920	0.978	38.563	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.013	-0.007	40.370	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.010	-0.009	42.650	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.108	0.093	45.170	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.030	-0.005	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	HIS	0	-0.027	-0.013	46.449	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	202	TYR	0	-0.007	-0.012	39.317	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	ALA	0	-0.002	0.005	45.395	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.936	-0.969	48.403	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.008	-0.001	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.012	0.000	46.101	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.866	0.950	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	GLN	0	0.028	0.018	49.406	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.025	0.010	43.818	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.069	-0.036	47.974	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.974	-0.986	49.605	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.859	-0.900	48.197	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.042	-0.011	49.867	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	TYR	0	-0.020	-0.016	43.195	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	GLN	0	-0.106	-0.053	42.957	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	VAL	0	0.009	-0.012	42.176	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	VAL	0	0.006	0.007	37.914	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.030	-0.001	39.131	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	PHE	0	0.031	0.001	33.694	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.053	0.002	34.038	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.090	-0.039	32.523	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.106	0.018	34.137	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	LYS	1	0.897	0.944	32.428	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.818	-0.896	35.493	0.029	0.029	0.000	0.000	0.000	0.000
220	A	225	HIS	0	-0.010	0.002	38.704	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.911	-0.958	40.889	0.029	0.029	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.004	-0.002	41.273	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.006	-0.003	42.166	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	229	ASN	0	0.018	-0.008	43.107	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.969	-0.975	46.363	0.016	0.016	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.049	-0.022	43.092	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.020	-0.005	46.110	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.044	-0.006	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.033	-0.006	50.888	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.069	-0.041	48.419	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	ASN	0	0.029	0.026	52.928	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	THR	0	0.063	0.007	54.126	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.901	-0.960	54.209	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	GLN	0	0.011	-0.009	51.635	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLN	0	-0.029	-0.013	49.947	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	ALA	0	-0.025	0.009	49.201	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	TRP	0	-0.023	-0.012	47.228	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	CYS	0	-0.002	0.006	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.952	0.980	41.225	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	ASN	0	0.012	-0.009	41.091	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.013	-0.007	36.931	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.009	0.012	36.473	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.064	-0.049	35.396	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.941	-0.961	36.291	0.019	0.019	0.000	0.000	0.000	0.000
245	A	250	THR	0	-0.058	-0.012	32.175	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	GLN	0	-0.010	0.000	28.086	0.013	0.013	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.012	-0.029	24.420	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	ASP	-1	-0.866	-0.933	24.692	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	254	GLN	0	0.048	0.013	26.135	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.008	0.003	28.933	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	VAL	0	-0.016	-0.007	24.443	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.028	-0.008	27.643	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.014	-0.001	29.537	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	0.013	29.623	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	ALA	0	-0.025	-0.016	28.944	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.045	-0.029	30.928	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	CYS	0	-0.078	-0.010	34.308	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.973	0.989	35.438	0.044	0.044	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.053	0.034	36.350	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	265	ILE	0	-0.043	-0.014	32.964	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.032	0.031	36.166	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.018	-0.032	33.009	0.004	0.004	0.000	0.000	0.000	0.000
263	A	268	ASN	0	0.042	0.047	36.010	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASP	-1	-0.835	-0.923	31.562	0.022	0.022	0.000	0.000	0.000	0.000
265	A	270	SER	0	-0.038	-0.025	31.340	0.006	0.006	0.000	0.000	0.000	0.000
266	A	271	GLY	0	0.026	-0.009	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	LEU	0	0.024	-0.006	27.184	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	MET	0	-0.007	0.031	29.246	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	HIS	0	-0.004	-0.019	24.491	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	VAL	0	-0.007	0.001	24.756	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	276	ALA	0	0.039	0.017	26.078	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.025	-0.009	26.528	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.003	0.004	22.474	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	279	LEU	0	-0.040	-0.020	24.271	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	280	ASN	0	-0.075	-0.034	26.607	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.758	0.874	28.592	0.066	0.066	0.000	0.000	0.000	0.000
277	A	282	PRO	0	0.001	0.013	31.819	0.002	0.002	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.004	-0.009	31.798	0.005	0.005	0.000	0.000	0.000	0.000
279	A	284	VAL	0	0.037	0.030	34.988	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	ALA	0	-0.020	-0.024	33.936	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	LEU	0	0.011	0.001	36.040	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	TYR	0	-0.006	-0.027	32.162	0.005	0.005	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.072	0.025	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	289	PRO	0	-0.057	-0.022	39.248	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.088	-0.042	34.833	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	SER	0	0.011	0.005	34.781	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	PRO	0	0.013	0.002	31.929	0.005	0.005	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.839	-0.934	30.725	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	PHE	0	-0.060	-0.022	24.429	0.006	0.006	0.000	0.000	0.000	0.000
290	A	295	THR	0	-0.006	-0.026	24.973	0.004	0.004	0.000	0.000	0.000	0.000
291	A	296	PRO	0	0.046	0.039	26.735	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	PRO	0	-0.015	-0.005	27.137	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.018	-0.015	22.509	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.044	0.009	25.767	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	HIS	0	0.023	0.007	28.166	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.919	0.970	31.008	0.087	0.087	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.025	0.035	31.513	0.005	0.005	0.000	0.000	0.000	0.000
298	A	303	ARG	1	0.901	0.964	33.407	0.045	0.045	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.015	-0.006	34.112	0.003	0.003	0.000	0.000	0.000	0.000
300	A	305	ILE	0	0.028	0.024	37.022	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	ARG	1	0.831	0.910	38.563	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	307	LEU	0	0.007	0.013	41.430	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	ILE	0	-0.020	0.003	42.522	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	THR	0	0.005	-0.011	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.005	-0.005	40.590	0.002	0.002	0.000	0.000	0.000	0.000
306	A	311	NME	0	-0.003	0.016	36.131	0.002	0.002	0.000	0.000	0.000	0.000
307	A	320	ACE	0	-0.026	-0.023	44.360	0.000	0.000	0.000	0.000	0.000	0.000
308	A	321	GLU	-1	-0.938	-0.975	43.399	0.044	0.044	0.000	0.000	0.000	0.000
309	A	322	GLY	0	0.005	0.007	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	323	TYR	0	-0.022	-0.034	43.760	0.001	0.001	0.000	0.000	0.000	0.000
311	A	324	HIS	0	0.049	0.036	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	325	GLN	0	0.004	-0.017	45.706	0.000	0.000	0.000	0.000	0.000	0.000
313	A	326	SER	0	-0.018	-0.022	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	327	LEU	0	0.011	0.001	40.367	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	328	ILE	0	-0.016	-0.004	44.700	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	329	ASP	-1	-0.841	-0.915	48.158	0.005	0.005	0.000	0.000	0.000	0.000
317	A	330	ILE	0	-0.094	-0.028	42.925	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	331	THR	0	0.037	0.011	46.975	0.000	0.000	0.000	0.000	0.000	0.000
319	A	332	PRO	0	0.071	0.011	47.303	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	333	GLN	0	0.013	0.021	47.891	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	334	ARG	1	0.970	0.994	45.653	0.007	0.007	0.000	0.000	0.000	0.000
322	A	335	VAL	0	-0.027	-0.023	42.319	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	336	LEU	0	0.005	0.005	44.143	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.903	-0.944	46.110	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.971	-0.983	40.958	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	339	LEU	0	-0.027	-0.028	40.009	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	340	ASN	0	-0.022	-0.046	42.387	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.004	0.015	43.261	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	342	LEU	0	-0.046	-0.036	37.235	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	343	LEU	0	-0.026	-0.015	39.801	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	344	LEU	0	0.034	0.032	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	345	GLN	0	-0.094	-0.049	36.113	0.000	0.000	0.000	0.000	0.000	0.000
333	A	346	GLU	-1	-0.914	-0.957	36.333	-0.063	-0.063	0.000	0.000	0.000	0.000
334	A	347	GLU	-1	-1.015	-0.997	39.099	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	348	ALA	-1	-0.987	-0.980	40.837	-0.067	-0.067	0.000	0.000	0.000	0.000

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