FMO DATABASE

FMODB ID: R8RQ8

Calculation Name: 3W1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1E

Chain ID: A

ChEMBL ID:

UniProt ID: D9N551

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5295899.451302
FMO2-HF: Nuclear repulsion	5154854.778207
FMO2-HF: Total energy	-141044.673095
FMO2-MP2: Total energy	-141455.067226

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:SER)

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

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.
-37.169	-30.51	15.16	-10.526	-11.295	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.005

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	TYR	0	0.022	0.015	2.123	-10.237	-5.881	3.741	-3.749	-4.348	0.034
4	A	4	GLU	-1	-0.817	-0.856	6.462	-0.928	-0.928	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.016	0.017	10.042	0.233	0.233	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.011	-0.015	12.710	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.051	0.045	16.499	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.069	-0.047	19.130	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.039	0.033	22.902	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.045	-0.037	25.556	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	0.013	29.327	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.029	-0.007	31.036	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.008	-0.009	33.519	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.007	-0.003	31.056	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.802	-0.891	29.449	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.838	-0.926	26.317	-0.307	-0.307	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.027	0.016	25.758	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.043	-0.011	25.599	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.859	0.904	19.970	0.449	0.449	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.021	0.016	21.107	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.009	-0.008	20.697	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.041	-0.003	20.978	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	-0.012	16.687	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.900	-0.951	16.138	-0.381	-0.381	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.804	-0.899	16.842	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.018	-0.020	14.834	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.020	-0.009	10.997	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.020	0.020	11.903	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.807	0.896	12.781	0.258	0.258	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.016	0.009	8.033	0.198	0.198	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.001	-0.001	7.996	0.355	0.355	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.011	-0.007	9.425	0.266	0.266	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.071	-0.029	8.641	0.250	0.250	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.005	-0.013	4.745	-0.042	0.072	-0.001	-0.011	-0.103	0.000
35	A	35	GLY	0	0.001	0.006	6.225	0.413	0.413	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.074	-0.026	7.442	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.831	-0.928	9.219	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.000	-0.006	12.858	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.027	-0.008	14.538	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.061	-0.035	13.410	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.035	0.021	13.542	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.043	0.024	15.688	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.064	-0.041	17.283	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.020	-0.001	12.136	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.024	0.007	16.689	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.039	0.014	19.115	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.044	-0.018	16.944	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.050	-0.028	15.266	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.955	-0.977	19.337	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.866	-0.882	22.327	-0.394	-0.394	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.011	0.014	21.254	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.820	0.886	18.560	0.560	0.560	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	0.007	17.824	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.879	-0.945	13.246	-1.147	-1.147	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.044	-0.029	13.215	0.121	0.121	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.032	-0.023	11.566	-0.244	-0.244	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.000	0.009	10.934	0.244	0.244	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.021	-0.021	11.706	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.056	-0.034	13.750	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.056	0.018	11.466	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.722	-0.811	7.953	-0.620	-0.620	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.016	-0.002	6.570	-1.061	-1.061	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.889	0.963	5.952	2.549	2.549	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.015	-0.026	6.168	0.787	0.787	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.027	0.025	8.149	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	0.001	10.747	0.219	0.219	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.021	-0.001	12.463	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.815	-0.862	15.374	-0.452	-0.452	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.083	-0.069	16.925	0.098	0.098	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.754	-0.855	19.708	-0.449	-0.449	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.843	0.927	22.252	0.320	0.320	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.890	0.952	25.750	0.167	0.167	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.894	0.935	26.315	0.179	0.179	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.946	0.959	29.301	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.036	0.021	32.021	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.969	0.997	27.502	0.099	0.099	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.022	23.756	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.922	-0.967	22.596	-0.163	-0.163	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.015	-0.010	17.771	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.849	0.922	14.656	0.436	0.436	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.004	0.001	12.250	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.794	0.867	8.892	1.006	1.006	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.007	-0.012	7.031	0.078	0.078	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.790	-0.868	1.949	-19.176	-20.214	6.389	-2.917	-2.435	-0.037
85	A	85	ILE	0	-0.006	-0.013	2.711	2.164	3.205	0.086	-0.382	-0.745	0.000
86	A	86	TYR	0	-0.112	-0.093	2.067	-12.169	-10.327	4.946	-3.424	-3.363	-0.043
87	A	87	PRO	0	0.008	0.012	3.850	0.330	0.551	0.000	-0.031	-0.190	0.000
88	A	88	SER	0	-0.019	-0.038	6.850	0.185	0.185	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.046	-0.019	10.246	0.184	0.184	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.038	-0.036	11.820	0.040	0.040	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.014	0.025	11.123	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.059	-0.041	12.188	0.056	0.056	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.016	0.010	8.654	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.027	0.000	13.729	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-1.004	-0.996	17.128	0.245	0.245	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.004	-0.002	14.784	0.098	0.098	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.030	-0.036	18.484	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.835	0.927	20.009	-0.195	-0.195	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.841	0.916	16.522	-0.580	-0.580	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.036	0.016	21.224	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.041	-0.024	22.303	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.050	0.034	25.126	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.035	-0.022	27.526	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.041	0.006	29.831	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.066	-0.066	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.024	-0.001	33.203	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.782	-0.872	34.964	0.168	0.168	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.019	-0.008	37.699	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.058	0.032	38.436	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.026	-0.015	40.125	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.057	0.022	43.495	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.020	0.011	45.999	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.006	0.001	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.007	0.001	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.012	0.013	48.163	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.008	0.010	51.867	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.038	0.021	51.323	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.063	-0.037	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.007	0.014	46.090	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.011	-0.014	46.081	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.039	0.032	44.115	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.023	0.010	42.195	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.021	0.019	39.294	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.750	-0.853	38.415	0.145	0.145	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.801	-0.895	39.169	0.121	0.121	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.012	-0.009	35.005	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.054	0.030	34.190	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.769	0.860	35.187	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.040	-0.018	36.881	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.024	0.013	31.364	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.054	0.043	32.160	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.938	0.971	32.768	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.036	-0.005	32.698	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.024	0.018	27.213	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.835	-0.898	29.701	0.206	0.206	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.066	-0.043	31.478	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.096	-0.057	32.402	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.025	-0.007	27.153	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.895	0.927	25.206	-0.199	-0.199	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.034	-0.055	21.457	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.038	-0.012	21.170	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.026	0.029	25.076	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.042	-0.041	26.756	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.001	-0.001	27.636	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.013	0.006	30.325	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.074	-0.045	31.814	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.045	0.019	31.333	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.909	-0.927	33.530	0.168	0.168	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.018	-0.032	25.417	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.018	-0.009	31.939	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.021	-0.008	28.248	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.057	-0.017	30.221	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.050	-0.024	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.069	-0.040	25.727	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.025	-0.003	26.308	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.052	0.029	20.831	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.071	0.041	22.590	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.947	0.973	24.195	-0.215	-0.215	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.002	0.012	22.585	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.002	-0.006	18.200	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.024	-0.007	22.518	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.007	0.009	25.625	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.022	0.019	22.216	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.023	-0.020	20.839	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.934	-0.952	23.814	0.231	0.231	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.119	-0.068	26.520	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.063	0.047	23.373	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.068	-0.035	23.195	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.011	-0.003	18.164	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.001	-0.002	15.347	0.037	0.037	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.009	0.017	21.542	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.010	0.005	24.401	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.059	0.027	26.809	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.007	-0.024	29.215	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.003	0.001	31.792	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.011	-0.012	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.026	-0.042	36.200	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.782	-0.853	38.977	0.101	0.101	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.002	0.017	42.092	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.075	-0.056	44.845	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.018	-0.008	47.526	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.009	0.013	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.077	-0.040	52.914	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.863	-0.931	53.567	0.066	0.066	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.004	-0.013	57.935	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.063	-0.021	57.263	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.027	-0.022	61.555	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.060	-0.032	64.019	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.059	-0.048	63.655	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.923	-0.966	60.554	0.055	0.055	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.780	-0.866	60.617	0.054	0.054	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.032	-0.011	54.872	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.011	0.004	52.554	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.035	-0.008	49.886	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.772	0.872	46.749	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.038	0.022	43.361	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.053	0.019	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.011	0.002	38.052	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.015	-0.016	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.857	-0.902	31.550	0.180	0.180	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.003	-0.006	26.554	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.844	0.904	25.275	-0.283	-0.283	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.023	0.019	21.588	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.001	-0.004	20.832	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.782	-0.891	15.373	0.821	0.821	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.004	-0.011	18.297	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.826	0.892	14.384	-0.677	-0.677	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.047	-0.028	13.661	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.013	-0.005	16.696	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.016	-0.018	15.845	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.819	-0.888	18.839	0.367	0.367	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.041	-0.016	16.358	0.038	0.038	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.020	-0.005	18.364	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.046	21.284	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.834	0.904	25.021	-0.215	-0.215	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.006	0.017	28.061	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.059	-0.060	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.843	0.884	34.469	-0.123	-0.123	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.828	-0.871	38.096	0.119	0.119	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.013	-0.013	40.951	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.008	0.001	44.690	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.949	0.980	47.149	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.052	0.012	48.220	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.067	-0.024	50.773	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.010	-0.020	50.802	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.058	0.040	56.037	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	1.014	0.984	56.637	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.022	-0.014	57.315	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.053	-0.013	57.078	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.030	0.023	54.561	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.049	-0.033	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.811	-0.908	49.983	0.093	0.093	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.064	-0.052	45.310	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.899	0.953	44.146	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.062	-0.028	47.030	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.047	0.003	47.879	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.946	0.968	48.961	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.028	0.023	44.661	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.009	0.002	41.215	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.007	0.018	45.914	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.074	-0.039	48.539	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.052	0.008	47.668	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.036	-0.037	44.585	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.042	0.027	44.574	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.741	-0.866	43.001	0.111	0.111	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.068	-0.008	41.790	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.034	0.012	39.916	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.023	-0.006	38.414	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.789	0.861	37.600	-0.106	-0.106	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.012	0.017	34.844	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.020	-0.020	33.840	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.796	0.865	32.718	-0.110	-0.110	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.005	-0.004	31.680	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.019	0.024	28.944	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.031	0.004	27.894	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.013	-0.013	27.010	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.749	-0.840	25.916	0.235	0.235	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.003	0.003	23.517	0.028	0.028	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.729	-0.839	22.077	0.330	0.330	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.028	-0.007	21.546	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.889	-0.922	17.695	0.547	0.547	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.029	-0.026	17.583	0.078	0.078	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.049	-0.025	17.523	0.053	0.053	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.837	0.926	12.958	-0.634	-0.634	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.029	0.025	9.939	-0.133	-0.133	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.064	-0.038	13.019	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.043	-0.028	10.641	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.027	0.015	14.752	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.794	-0.878	16.406	0.587	0.587	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.048	-0.015	17.999	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.034	0.011	20.655	0.013	0.013	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.023	-0.013	23.416	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.020	0.009	23.836	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.004	0.000	26.820	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.015	-0.005	30.404	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.021	-0.034	28.747	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.025	-0.015	28.398	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.024	0.021	22.325	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.044	0.025	25.571	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.035	-0.008	21.525	0.028	0.028	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.817	-0.915	22.942	0.259	0.259	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.040	-0.025	20.425	0.020	0.020	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.036	0.015	24.448	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.793	0.843	27.242	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.060	-0.018	29.289	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.031	0.020	23.507	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.003	0.006	24.377	0.019	0.019	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.021	-0.001	23.807	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.873	0.907	26.032	-0.193	-0.193	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.929	-0.984	27.798	0.104	0.104	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.008	0.013	29.087	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.826	-0.894	23.790	0.187	0.187	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.832	0.908	22.670	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.002	-0.007	18.904	0.020	0.020	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.045	-0.026	14.757	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.009	0.014	15.905	0.072	0.072	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.014	-0.030	9.580	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.003	0.002	11.963	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.019	-0.004	7.877	0.083	0.083	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.014	-0.011	9.266	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.014	-0.001	9.420	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.041	-0.029	6.606	0.046	0.046	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.001	0.021	10.853	0.034	0.034	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.756	-0.872	8.763	-0.835	-0.835	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.025	-0.037	10.488	0.065	0.065	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.084	-0.036	11.165	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.027	0.015	13.364	0.087	0.087	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.066	-0.032	11.947	0.092	0.092	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.004	-0.005	11.463	-0.102	-0.102	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.885	0.947	5.996	0.363	0.363	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.002	-0.013	6.611	-0.202	-0.202	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.812	0.897	5.312	0.138	0.138	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.015	0.017	4.108	0.053	0.176	-0.001	-0.012	-0.111	0.000
314	A	315	SER	0	-0.062	-0.065	6.838	-0.284	-0.284	0.000	0.000	0.000	0.000
315	A	316	GLN	0	0.043	0.032	10.282	0.072	0.072	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.016	0.019	12.779	-0.088	-0.088	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.959	-0.996	16.157	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.031	-0.021	19.202	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.029	-0.025	18.927	0.017	0.017	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.000	-0.004	20.983	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.010	-0.006	23.310	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.021	0.002	24.960	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.017	-0.005	27.253	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.904	0.949	30.347	-0.105	-0.105	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.021	0.030	28.601	0.012	0.012	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.053	-0.038	30.603	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.831	-0.892	30.952	0.157	0.157	0.000	0.000	0.000	0.000
328	A	329	HIS	0	0.001	-0.027	28.577	0.017	0.017	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.894	-0.918	26.885	0.196	0.196	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.012	-0.010	26.068	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.837	-0.895	26.833	0.136	0.136	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.007	-0.013	22.620	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.037	-0.010	26.657	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.009	-0.001	24.045	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.749	-0.848	24.769	0.066	0.066	0.000	0.000	0.000	0.000
336	A	337	GLN	0	0.003	0.009	23.054	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.075	0.028	26.288	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.076	-0.039	28.808	0.006	0.006	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.010	0.001	22.501	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.034	0.036	24.124	0.014	0.014	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.032	-0.021	24.951	0.012	0.012	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.100	-0.059	20.968	0.004	0.004	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.013	0.000	20.304	0.014	0.014	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.065	-0.037	19.065	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	346	ILE	0	0.002	-0.005	19.556	0.024	0.024	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.005	0.007	17.709	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	ASP	-1	-0.804	-0.882	15.103	0.355	0.355	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.006	-0.008	11.048	0.010	0.010	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.018	-0.009	14.499	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.035	0.029	12.623	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.904	0.967	15.413	-0.310	-0.310	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.028	-0.005	16.804	0.012	0.012	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.014	-0.004	16.600	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	355	HIS	0	-0.060	-0.019	19.540	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.051	0.015	20.048	-0.047	-0.047	0.000	0.000	0.000	0.000

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