FMO DATABASE

FMODB ID: K3713

Calculation Name: 3W1E-A-Xray320

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: 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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5297191.318593
FMO2-HF: Nuclear repulsion	5156129.514801
FMO2-HF: Total energy	-141061.803792
FMO2-MP2: Total energy	-141472.362649

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.
-34.102	-24.929	10.337	-9.234	-10.275	-0.058

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 : -0.039 / q_NPA : -0.002

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	0.032	0.024	2.523	-5.064	-0.601	1.432	-2.715	-3.180	0.021
4	A	4	GLU	-1	-0.836	-0.887	6.467	-0.920	-0.920	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.005	0.012	10.047	0.237	0.237	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.005	-0.007	12.716	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.047	16.505	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.071	-0.052	19.006	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.045	0.034	22.778	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.042	-0.037	25.432	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.001	0.013	29.203	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.030	-0.005	31.019	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.002	-0.016	33.513	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.008	0.000	30.856	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.819	-0.902	29.333	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.862	-0.934	26.791	-0.295	-0.295	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.030	0.010	25.738	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.048	-0.015	25.581	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.900	0.946	20.112	0.445	0.445	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.007	21.204	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.026	0.004	20.680	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.026	0.006	20.963	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.004	-0.014	16.409	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.926	-0.959	16.122	-0.376	-0.376	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.868	-0.938	16.715	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.017	14.664	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	-0.016	11.166	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.027	0.020	11.785	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.867	0.939	12.701	0.236	0.236	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.008	0.005	7.876	0.194	0.194	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	-0.003	7.920	0.318	0.318	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.002	-0.001	9.381	0.252	0.252	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.060	-0.026	8.402	0.237	0.237	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.031	-0.025	4.630	-0.017	0.101	0.000	-0.012	-0.106	0.000
35	A	35	GLY	0	-0.001	0.003	6.214	0.339	0.339	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.069	-0.019	7.548	-0.195	-0.195	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.856	-0.928	9.205	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.021	-0.001	12.827	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.024	-0.006	14.476	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.082	-0.051	13.366	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.037	0.019	13.539	-0.085	-0.085	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.022	0.012	15.679	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.014	-0.017	17.309	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.044	-0.017	12.022	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.022	0.011	16.675	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.037	0.014	19.108	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.029	-0.011	16.858	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.049	-0.023	15.231	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.943	-0.976	19.316	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.891	-0.895	22.401	-0.377	-0.377	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.033	0.021	21.273	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.826	0.890	18.573	0.556	0.556	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.032	0.022	17.811	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.952	-0.982	13.462	-0.974	-0.974	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.059	-0.050	13.234	0.121	0.121	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.015	-0.015	11.433	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.006	0.008	10.974	0.242	0.242	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.022	-0.022	11.719	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.058	-0.035	13.735	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.080	0.045	11.280	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.753	-0.857	7.941	-0.682	-0.682	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.023	-0.013	6.563	-1.108	-1.108	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.910	0.964	5.946	2.463	2.463	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.014	-0.025	6.311	0.764	0.764	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.028	0.027	8.169	-0.420	-0.420	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.004	0.004	10.766	0.214	0.214	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.025	0.000	12.478	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.857	-0.901	15.409	-0.402	-0.402	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.080	-0.063	16.938	0.096	0.096	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.815	-0.902	19.709	-0.436	-0.436	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.858	0.925	22.270	0.294	0.294	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.913	0.964	25.750	0.161	0.161	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.910	0.937	26.260	0.178	0.178	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.942	0.959	29.306	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.032	0.020	32.027	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.964	0.996	27.328	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.025	23.587	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.938	-0.974	22.595	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.021	-0.002	17.685	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.885	0.958	15.238	0.365	0.365	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	0.005	12.148	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.807	0.870	8.715	0.961	0.961	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.012	-0.008	6.937	0.051	0.051	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.807	-0.879	2.090	-18.630	-17.773	3.702	-2.360	-2.198	-0.033
85	A	85	ILE	0	-0.003	-0.011	2.694	2.092	3.186	0.092	-0.402	-0.784	0.000
86	A	86	TYR	0	-0.123	-0.094	2.072	-13.727	-11.402	5.110	-3.708	-3.727	-0.046
87	A	87	PRO	0	0.010	0.015	3.876	0.439	0.652	0.001	-0.029	-0.185	0.000
88	A	88	SER	0	0.012	-0.005	6.881	0.223	0.223	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.042	-0.017	10.325	0.180	0.180	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.044	-0.034	11.919	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.016	0.026	11.182	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	264	CYS	0	-0.034	-0.029	12.249	0.068	0.068	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.017	0.011	8.915	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.038	0.002	13.775	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-1.011	-0.997	17.151	0.211	0.211	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.006	0.000	14.668	0.083	0.083	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.051	-0.046	18.527	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.899	0.959	20.072	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.831	0.912	16.592	-0.533	-0.533	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.070	0.019	21.312	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.041	-0.020	22.267	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.047	0.034	25.235	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.038	-0.022	27.525	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.029	-0.005	29.839	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.050	-0.048	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.009	33.625	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.827	-0.914	35.388	0.158	0.158	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.012	-0.004	37.705	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.038	0.019	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.017	-0.006	40.133	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.069	0.025	43.617	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.027	0.014	46.006	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.012	-0.002	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.000	0.005	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.009	0.016	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.015	0.003	51.866	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.034	0.019	51.326	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.050	-0.030	51.524	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.002	0.012	45.977	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.001	-0.021	46.077	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.040	0.023	44.091	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.023	0.012	42.052	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.013	0.013	39.287	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.833	-0.917	38.410	0.141	0.141	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.865	-0.901	39.163	0.115	0.115	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.017	-0.009	34.886	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.071	0.043	34.460	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.917	0.964	35.261	-0.118	-0.118	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.048	-0.020	36.995	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.026	0.014	31.452	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.086	0.095	32.280	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.951	0.978	32.874	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.057	-0.029	32.817	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.020	0.001	27.695	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.852	-0.912	29.797	0.187	0.187	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.099	-0.056	31.571	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.090	-0.037	32.503	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.019	-0.003	27.289	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.893	0.925	25.351	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.032	-0.047	21.548	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.055	-0.017	21.386	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.013	0.021	25.168	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.087	-0.100	26.852	0.022	0.022	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.016	0.006	27.818	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.005	0.007	30.333	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.059	-0.039	31.820	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.031	0.007	31.350	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.915	-0.942	33.540	0.160	0.160	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.031	-0.031	25.511	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.014	0.034	31.956	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.004	-0.001	28.568	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.058	-0.025	30.237	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.043	-0.022	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.049	-0.021	25.652	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.012	-0.009	26.358	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.051	0.030	20.910	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.081	0.042	22.631	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.944	0.973	24.244	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.001	0.014	22.732	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.001	-0.008	18.371	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.018	0.000	22.522	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.005	0.003	25.628	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.016	0.001	22.237	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.020	-0.014	20.956	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.925	-0.950	23.821	0.225	0.225	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.113	-0.054	26.536	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.056	0.046	23.380	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.067	-0.031	23.201	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.004	0.008	18.140	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.010	-0.004	15.694	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.012	0.016	21.540	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.002	0.008	24.402	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.046	0.023	26.805	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.000	-0.026	29.217	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.003	0.001	31.791	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.003	-0.006	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.003	-0.015	36.104	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.803	-0.882	38.974	0.097	0.097	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.008	0.017	42.085	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.078	-0.053	44.835	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.018	-0.010	47.512	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.016	0.009	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.056	-0.027	52.898	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.928	-0.969	54.796	0.060	0.060	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.005	-0.005	57.912	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.066	-0.021	57.972	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.036	-0.032	61.528	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.068	-0.040	63.982	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.012	63.629	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.961	-0.994	60.540	0.053	0.053	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.767	-0.854	60.596	0.051	0.051	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.044	-0.018	54.927	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.016	0.007	52.454	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.010	0.001	49.760	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.784	0.877	46.707	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.036	0.016	43.298	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.058	0.034	37.440	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.022	0.002	38.052	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	-0.020	33.319	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.923	-0.953	31.484	0.181	0.181	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.019	-0.011	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.942	0.968	25.217	-0.248	-0.248	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.038	0.031	21.221	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.002	-0.008	20.837	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.819	-0.904	14.926	0.787	0.787	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.004	-0.010	18.306	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.956	0.970	14.140	-0.724	-0.724	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.021	-0.008	13.706	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.005	-0.001	16.732	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.022	-0.020	15.971	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.877	-0.921	18.854	0.366	0.366	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.078	-0.033	16.410	0.043	0.043	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.028	0.002	18.359	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.092	-0.062	21.270	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.899	0.945	25.009	-0.204	-0.204	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.003	0.012	28.042	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.064	-0.069	29.244	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.873	0.925	34.446	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.905	-0.944	38.072	0.112	0.112	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.013	-0.013	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.014	-0.005	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.979	0.995	47.170	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.026	0.006	48.052	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.061	-0.025	50.975	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.010	-0.018	50.962	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.064	0.042	56.032	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	1.008	0.982	56.621	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.036	-0.019	57.305	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.033	-0.006	57.121	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.021	0.019	54.591	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.045	-0.033	50.327	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.828	-0.903	49.895	0.087	0.087	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.076	-0.092	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.949	0.990	45.268	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.084	-0.050	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.058	0.010	47.993	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.945	0.967	49.074	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.027	0.019	44.767	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.016	-0.008	41.367	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.027	0.040	46.030	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.085	-0.049	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.062	0.010	47.789	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.034	-0.047	44.380	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.038	0.025	44.680	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.876	-0.960	43.265	0.096	0.096	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.098	-0.022	41.934	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.031	0.011	40.024	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.019	0.007	38.553	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.856	0.901	37.718	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.004	0.020	34.893	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.000	0.001	33.965	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.943	0.988	32.837	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.006	-0.003	31.794	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.015	0.028	28.913	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.040	-0.001	28.017	0.022	0.022	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.001	-0.020	27.113	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.755	-0.852	26.031	0.218	0.218	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.014	0.001	23.637	0.027	0.027	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.758	-0.863	22.193	0.295	0.295	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.026	-0.016	21.649	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.948	-0.957	19.097	0.435	0.435	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.069	-0.056	17.691	0.075	0.075	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.046	-0.018	17.626	0.050	0.050	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.936	0.988	12.853	-0.678	-0.678	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.042	0.027	10.297	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.056	-0.034	13.095	0.005	0.005	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.044	-0.027	10.573	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.024	-0.005	14.761	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.901	-0.955	16.415	0.514	0.514	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.063	-0.024	18.008	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.058	0.025	20.664	0.012	0.012	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.030	-0.019	23.424	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.036	0.015	23.880	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.004	-0.001	26.828	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.016	-0.007	30.413	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.023	-0.028	28.763	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.020	-0.010	28.408	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.011	0.014	22.379	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.052	0.031	25.587	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.035	-0.011	21.560	0.028	0.028	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.827	-0.915	22.946	0.243	0.243	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.039	-0.029	20.197	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.035	0.013	24.458	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.824	0.884	27.286	-0.130	-0.130	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.059	-0.021	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.031	0.012	23.760	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.013	-0.005	24.428	0.016	0.016	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.014	-0.002	23.903	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.890	0.911	26.125	-0.165	-0.165	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.925	-0.979	27.800	0.091	0.091	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.020	0.014	29.070	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.831	-0.896	23.769	0.159	0.159	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.946	0.976	22.800	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.002	-0.006	18.787	0.019	0.019	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.029	-0.012	14.734	-0.080	-0.080	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.014	0.014	15.915	0.067	0.067	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.015	-0.031	9.698	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.014	0.014	11.979	0.007	0.007	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.022	-0.004	8.004	0.090	0.090	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.016	-0.011	9.270	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.011	-0.003	9.422	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.048	-0.031	6.616	0.007	0.007	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.006	0.022	10.848	0.041	0.041	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.782	-0.886	8.784	-0.764	-0.764	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.003	-0.024	10.048	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.070	-0.026	11.521	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.019	0.007	13.376	0.084	0.084	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.077	-0.041	11.896	0.090	0.090	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.020	-0.007	11.467	-0.091	-0.091	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.956	0.981	5.026	-0.227	-0.227	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.006	-0.002	6.472	-0.212	-0.212	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.817	0.895	5.313	0.179	0.179	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.010	0.023	4.381	0.057	0.160	0.000	-0.008	-0.095	0.000
314	A	315	SER	0	-0.074	-0.053	6.846	-0.279	-0.279	0.000	0.000	0.000	0.000
315	A	316	GLN	0	0.038	0.016	10.289	0.063	0.063	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.022	0.032	12.787	-0.087	-0.087	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.963	-0.991	16.165	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.051	-0.033	19.191	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.033	-0.024	18.936	0.016	0.016	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.005	0.013	21.101	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.014	-0.015	23.320	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.021	0.003	25.104	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.017	-0.007	27.263	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.902	0.944	30.352	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.003	0.033	28.786	0.011	0.011	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.047	-0.022	30.613	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.861	-0.932	30.962	0.147	0.147	0.000	0.000	0.000	0.000
328	A	329	HIS	0	-0.007	-0.026	28.549	0.015	0.015	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.871	-0.907	26.894	0.187	0.187	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.001	-0.018	26.088	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.854	-0.913	26.842	0.129	0.129	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.005	-0.012	22.541	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.048	-0.020	26.667	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.011	-0.015	24.108	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.818	-0.893	24.791	0.059	0.059	0.000	0.000	0.000	0.000
336	A	337	GLN	0	-0.003	-0.003	23.311	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.078	0.034	26.296	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.072	-0.043	28.627	0.006	0.006	0.000	0.000	0.000	0.000
339	A	340	LEU	0	0.000	0.003	22.624	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.028	0.041	24.132	0.014	0.014	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.052	-0.030	24.959	0.013	0.013	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.076	-0.056	20.929	0.005	0.005	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.013	-0.003	20.311	0.016	0.016	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.053	-0.027	19.061	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	346	ILE	0	0.003	-0.005	19.565	0.022	0.022	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.006	0.009	17.716	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	ASP	-1	-0.834	-0.903	15.096	0.360	0.360	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.012	-0.001	11.065	0.013	0.013	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.013	-0.011	14.508	-0.074	-0.074	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.043	0.021	12.969	0.019	0.019	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.934	0.977	15.411	-0.291	-0.291	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.005	0.007	16.779	0.009	0.009	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.034	-0.013	16.653	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	355	HIS	0	-0.070	-0.031	19.495	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.026	0.000	20.387	-0.039	-0.039	0.000	0.000	0.000	0.000
356	A	357	NME	0	0.041	0.035	19.097	0.006	0.006	0.000	0.000	0.000	0.000

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