FMO DATABASE

FMODB ID: 5N96Z

Calculation Name: 1VLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VLO

Chain ID: A

ChEMBL ID:

UniProt ID: P27248

Base Structure: X-ray

Registration Date: 2023-09-26

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5831934.898478
FMO2-HF: Nuclear repulsion	5690003.093703
FMO2-HF: Total energy	-141931.804775
FMO2-MP2: Total energy	-142342.074529

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:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-14.045	-4.929	4.892	-4.691	-9.315	-0.027

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.006

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	0.048	0.009	2.827	-4.025	-0.095	0.288	-2.029	-2.188	-0.002
4	A	7	LEU	0	-0.030	-0.002	5.252	0.739	0.885	-0.001	-0.004	-0.141	0.000
5	A	8	TYR	0	-0.016	0.005	2.534	-5.382	-2.854	4.099	-1.667	-4.960	-0.013
6	A	9	GLU	-1	-0.853	-0.932	4.626	0.045	0.175	-0.001	-0.013	-0.116	0.000
7	A	10	GLN	0	0.036	0.011	7.356	0.026	0.026	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.028	0.013	6.322	0.412	0.412	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.065	-0.044	6.359	0.207	0.207	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.023	-0.008	9.147	0.204	0.204	0.000	0.000	0.000	0.000
11	A	14	CYS	0	-0.076	-0.016	11.924	0.138	0.138	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.021	0.014	12.682	0.055	0.055	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.032	-0.008	9.334	0.076	0.076	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.838	0.923	11.045	0.652	0.652	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.024	-0.010	5.373	0.153	0.153	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.024	-0.014	9.371	0.240	0.240	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.826	-0.912	8.475	0.034	0.034	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.047	-0.029	8.084	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.019	-0.004	8.253	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.011	0.008	7.441	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.017	0.001	3.057	-2.270	-0.364	0.507	-0.910	-1.503	-0.012
22	A	25	MET	0	-0.028	-0.016	3.754	-0.937	-0.595	0.001	-0.050	-0.293	0.000
23	A	26	MET	0	-0.007	-0.001	4.692	-1.672	-1.538	-0.001	-0.018	-0.114	0.000
24	A	27	PRO	0	0.017	-0.001	7.326	0.258	0.258	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.012	0.022	10.399	0.136	0.136	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.054	-0.032	13.669	0.081	0.081	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.019	-0.034	11.010	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.036	-0.029	15.404	0.053	0.053	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.072	-0.049	18.473	0.053	0.053	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.072	0.030	19.219	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.002	0.005	20.537	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.838	-0.911	23.067	-0.318	-0.318	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.772	-0.905	17.319	-0.652	-0.652	0.000	0.000	0.000	0.000
34	A	37	HIS	0	0.010	0.029	21.326	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.025	-0.013	23.347	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.012	0.012	22.784	0.020	0.020	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.006	0.007	21.028	0.010	0.010	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.699	0.821	24.220	0.314	0.314	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.073	-0.046	27.636	0.022	0.022	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.826	-0.890	26.913	-0.270	-0.270	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.003	0.002	23.440	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.021	0.008	20.582	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.053	-0.022	15.310	0.020	0.020	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.011	0.002	13.904	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.701	-0.803	7.617	-2.500	-2.500	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.064	-0.054	10.363	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.055	-0.008	7.196	0.261	0.261	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.026	0.005	6.294	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.063	-0.012	7.216	0.312	0.312	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.012	0.009	9.829	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.009	0.008	11.601	0.127	0.127	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.001	0.005	14.538	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.799	-0.876	17.001	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.007	-0.003	19.969	0.021	0.021	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.878	0.922	23.206	0.122	0.122	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.117	0.065	26.133	0.010	0.010	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.022	-0.006	29.688	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.810	0.891	32.292	0.055	0.055	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.020	-0.005	26.592	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.762	0.838	29.307	0.117	0.117	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.824	-0.888	31.332	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.049	0.027	24.706	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.011	-0.005	24.796	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.763	0.858	28.761	0.091	0.091	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.040	0.045	30.912	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.053	-0.027	23.879	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.036	-0.012	24.422	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.094	0.055	28.392	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.038	0.020	29.505	0.019	0.019	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.718	-0.846	31.125	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.031	0.008	28.049	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.015	-0.006	31.236	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.853	0.930	33.316	0.137	0.137	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.065	-0.011	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.041	0.016	32.393	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.894	0.956	33.948	0.131	0.131	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.003	-0.021	30.943	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.070	0.027	27.448	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.762	0.910	27.282	0.183	0.183	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.046	0.015	24.719	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.080	-0.043	26.200	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.019	-0.036	23.032	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.010	-0.028	24.712	0.029	0.029	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.066	0.053	24.431	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.018	0.011	20.756	0.013	0.013	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.022	0.007	25.296	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.008	0.006	27.191	0.009	0.009	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.038	-0.008	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.034	-0.014	31.837	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.011	0.003	32.103	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.009	0.006	29.297	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.032	-0.023	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.014	0.006	21.377	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.764	-0.851	17.692	-0.321	-0.321	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.920	-0.937	20.688	-0.271	-0.271	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.029	0.024	19.800	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.035	-0.019	20.076	0.033	0.033	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.008	0.001	20.929	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.008	-0.018	20.143	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.014	0.015	24.779	0.008	0.008	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.036	-0.006	22.457	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.026	0.009	28.235	0.017	0.017	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.789	-0.874	30.028	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.859	-0.911	29.844	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.054	-0.018	22.115	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.047	0.014	25.132	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.850	0.915	18.619	0.372	0.372	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.006	0.011	19.023	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.022	-0.015	14.834	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.057	0.029	13.977	0.035	0.035	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.039	0.005	12.612	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.077	0.040	8.118	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.064	-0.026	10.162	0.113	0.113	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.036	-0.046	12.707	0.060	0.060	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.764	0.865	9.523	0.683	0.683	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.844	-0.936	11.573	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.764	0.876	14.738	0.166	0.166	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.775	-0.920	16.775	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.010	-0.005	13.664	0.013	0.013	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.041	0.009	17.820	0.024	0.024	0.000	0.000	0.000	0.000
121	A	124	TRP	0	0.075	0.019	20.269	0.021	0.021	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.009	-0.020	19.119	0.010	0.010	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.007	-0.031	20.326	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.047	-0.017	22.990	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	HIS	1	0.829	0.913	25.906	0.078	0.078	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.048	0.028	25.180	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.943	-0.966	27.138	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.030	0.016	28.950	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.075	-0.051	30.106	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.019	0.002	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.109	-0.042	25.048	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.930	-0.961	23.181	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.001	-0.010	18.761	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.002	0.000	17.435	0.023	0.023	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.003	-0.003	12.155	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.756	0.832	13.692	0.400	0.400	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.751	-0.843	8.594	-0.962	-0.962	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.824	-0.873	9.048	-0.668	-0.668	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.072	-0.025	11.611	0.096	0.096	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.041	0.012	9.432	-0.363	-0.363	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.043	-0.035	10.675	0.298	0.298	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.001	0.013	12.161	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.010	0.006	14.515	0.112	0.112	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.008	0.001	17.125	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.015	-0.014	19.945	0.059	0.059	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.106	0.040	22.387	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.053	-0.015	25.797	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.048	-0.031	27.909	0.026	0.026	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.021	-0.006	23.643	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.043	-0.029	24.713	0.009	0.009	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.022	0.011	26.638	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.834	0.899	24.438	0.309	0.309	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.012	0.013	22.478	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.028	0.013	23.575	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.105	-0.064	25.516	0.020	0.020	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.004	-0.004	20.439	0.016	0.016	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.056	-0.001	22.337	0.005	0.005	0.000	0.000	0.000	0.000
158	A	161	ASN	0	0.037	0.013	25.809	0.021	0.021	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.823	-0.928	28.106	-0.139	-0.139	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.022	-0.008	29.674	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.011	-0.017	23.159	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.889	0.941	28.084	0.167	0.167	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.033	-0.014	30.315	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.029	-0.009	28.774	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.008	-0.012	26.598	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.909	-0.936	29.922	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.003	0.010	33.468	0.006	0.006	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.076	-0.024	26.193	0.011	0.011	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.892	0.943	31.105	0.153	0.153	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.047	0.017	28.701	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.029	-0.021	24.944	0.018	0.018	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.025	-0.004	26.922	0.027	0.027	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.022	0.019	23.970	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.013	-0.009	24.481	0.026	0.026	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.007	0.001	20.327	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.020	0.006	24.053	0.029	0.029	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.001	0.002	24.415	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.840	-0.924	19.297	-0.223	-0.223	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.047	-0.008	18.951	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	183	PHE	0	-0.016	0.000	18.729	0.049	0.049	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.022	0.009	19.831	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.037	0.012	21.067	0.041	0.041	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.036	-0.025	22.776	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.051	-0.054	20.355	0.040	0.040	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.054	0.015	20.676	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.064	-0.058	18.433	0.004	0.004	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.081	0.010	20.897	0.015	0.015	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.034	0.025	23.315	0.020	0.020	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.820	-0.877	25.385	-0.241	-0.241	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.029	-0.009	26.176	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.046	0.005	23.756	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	195	TYR	0	0.002	-0.005	22.079	0.031	0.031	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.862	-0.895	17.360	-0.612	-0.612	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.010	-0.019	17.491	0.064	0.064	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.005	0.009	14.990	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.023	-0.009	13.672	0.110	0.110	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.036	0.028	13.759	-0.140	-0.140	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.037	0.015	8.767	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.892	-0.962	10.342	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.835	0.916	12.313	0.257	0.257	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.021	0.020	9.892	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.025	0.000	9.652	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.851	-0.936	11.333	-0.172	-0.172	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.013	-0.002	14.760	0.011	0.011	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.062	-0.012	12.426	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.859	0.925	13.960	0.350	0.350	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.041	0.030	16.091	0.026	0.026	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.017	-0.014	16.502	0.025	0.025	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.022	-0.011	16.212	0.018	0.018	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.923	-0.958	19.091	-0.251	-0.251	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.042	-0.003	21.821	0.028	0.028	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.014	-0.008	22.832	0.017	0.017	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.036	-0.006	19.501	0.009	0.009	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.961	0.985	19.580	0.425	0.425	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.021	0.016	14.511	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	219	CYS	0	-0.078	-0.025	15.857	0.081	0.081	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.037	0.021	13.597	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.010	-0.026	10.274	0.097	0.097	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.021	-0.003	14.504	0.073	0.073	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.027	0.012	17.873	0.045	0.045	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.952	0.987	14.708	0.707	0.707	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.834	-0.905	18.013	-0.322	-0.322	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.011	-0.035	19.828	0.028	0.028	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.059	-0.031	20.535	0.032	0.032	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.793	0.878	20.122	0.348	0.348	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.017	0.006	22.971	0.028	0.028	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.706	-0.843	25.299	-0.245	-0.245	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.023	-0.009	25.684	0.023	0.023	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.040	-0.021	27.708	0.010	0.010	0.000	0.000	0.000	0.000
230	A	233	MET	0	-0.109	-0.029	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.042	0.006	23.986	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.009	0.028	17.195	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.020	-0.004	18.680	0.036	0.036	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.014	-0.007	19.333	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.045	-0.030	20.743	0.006	0.006	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.756	-0.833	23.608	-0.217	-0.217	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.039	-0.008	22.374	0.015	0.015	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.763	-0.857	23.688	-0.122	-0.122	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.748	-0.866	23.342	-0.101	-0.101	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.109	-0.083	26.326	0.009	0.009	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.067	-0.022	28.294	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.047	0.018	29.315	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.075	0.022	29.311	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.065	-0.034	30.621	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.016	-0.001	32.831	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.006	0.003	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.027	-0.014	29.375	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	251	MET	0	0.053	0.039	25.725	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.047	0.038	30.716	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	TRP	0	-0.060	-0.036	28.603	0.006	0.006	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.087	-0.051	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.004	0.012	31.600	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.095	-0.049	33.851	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	TRP	0	0.067	0.023	35.814	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.875	-0.912	38.815	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	259	PRO	0	-0.072	-0.050	38.816	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.036	-0.006	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.966	-0.970	41.979	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.728	0.861	32.475	0.111	0.111	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.879	-0.938	36.675	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.001	-0.015	32.221	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.014	0.002	28.733	0.006	0.006	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.024	0.009	31.444	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.752	0.889	33.233	0.078	0.078	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.829	-0.937	36.196	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.031	-0.010	35.354	0.002	0.002	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.005	-0.007	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.874	-0.938	36.690	-0.072	-0.072	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.040	0.034	40.295	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	GLN	0	0.004	0.011	34.524	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	274	ARG	1	0.901	0.955	39.387	0.079	0.079	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-1.014	-0.999	40.769	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.093	-0.046	42.251	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.013	0.018	41.777	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.050	-0.043	36.637	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.894	-0.945	35.132	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.835	0.908	35.633	0.093	0.093	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.013	0.012	29.095	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.038	-0.021	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.005	-0.005	33.345	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.017	-0.002	33.705	0.011	0.011	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.014	-0.007	34.061	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	286	MET	0	0.003	0.013	34.631	0.012	0.012	0.000	0.000	0.000	0.000
284	A	287	THR	0	0.041	0.013	36.389	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.926	-0.957	38.802	-0.106	-0.106	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.920	0.962	37.087	0.125	0.125	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.029	0.012	34.705	0.009	0.009	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.033	-0.018	28.348	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	292	LEU	0	0.013	0.011	31.058	0.010	0.010	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.934	0.960	28.049	0.119	0.119	0.000	0.000	0.000	0.000
291	A	294	ASN	0	0.100	0.032	23.066	0.006	0.006	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.929	-0.966	25.861	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.100	-0.029	29.736	0.011	0.011	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.029	0.009	32.793	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.033	-0.012	35.200	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.830	0.891	37.956	0.076	0.076	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.019	0.004	40.616	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	301	THR	0	0.007	0.008	44.511	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.742	-0.834	46.950	-0.062	-0.062	0.000	0.000	0.000	0.000
300	A	303	ALA	0	0.008	-0.010	48.499	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.062	-0.033	51.389	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	GLY	0	-0.012	0.003	51.799	0.003	0.003	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.089	-0.057	48.236	0.004	0.004	0.000	0.000	0.000	0.000
304	A	307	GLN	0	-0.049	-0.027	46.560	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	308	HIS	0	-0.018	-0.022	42.235	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.827	-0.909	38.062	-0.073	-0.073	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.034	0.022	36.638	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.063	-0.024	30.840	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.027	-0.016	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.033	-0.037	26.852	0.008	0.008	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.011	-0.035	24.537	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	315	GLY	0	-0.021	0.001	26.146	0.010	0.010	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.047	0.017	24.184	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.021	0.008	26.927	0.025	0.025	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.019	-0.035	27.286	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	319	PRO	0	0.003	-0.006	25.364	0.017	0.017	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.023	0.000	28.705	0.004	0.004	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.045	-0.028	30.749	0.013	0.013	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.002	0.017	32.222	0.011	0.011	0.000	0.000	0.000	0.000
320	A	323	TYR	0	-0.046	-0.036	33.050	0.012	0.012	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.052	-0.018	30.646	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.005	-0.003	28.496	0.012	0.012	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.016	-0.004	29.492	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	327	LEU	0	0.018	0.032	26.865	0.008	0.008	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.028	0.007	30.277	0.001	0.001	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.927	0.989	29.355	0.113	0.113	0.000	0.000	0.000	0.000
327	A	330	VAL	0	-0.015	-0.012	33.476	0.006	0.006	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.086	0.036	37.237	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.786	-0.882	40.208	-0.093	-0.093	0.000	0.000	0.000	0.000
330	A	333	GLY	0	-0.015	-0.006	42.445	0.004	0.004	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.075	-0.018	39.824	0.001	0.001	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.021	0.008	43.643	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	GLU	-1	-0.930	-0.974	43.619	-0.099	-0.099	0.000	0.000	0.000	0.000
334	A	337	THR	0	-0.087	-0.048	42.838	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.030	0.027	40.248	0.003	0.003	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.005	0.006	41.800	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.035	0.030	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	341	GLN	0	0.027	0.003	37.917	0.003	0.003	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.001	-0.017	35.181	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.808	0.872	37.374	0.116	0.116	0.000	0.000	0.000	0.000
341	A	344	ASN	0	-0.020	-0.014	39.130	0.004	0.004	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.952	0.988	41.104	0.085	0.085	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.868	-0.918	41.472	-0.075	-0.075	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.054	-0.035	39.296	0.001	0.001	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.033	0.009	40.864	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.052	-0.015	37.219	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.966	0.982	39.626	0.125	0.125	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.026	0.015	38.624	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.061	-0.039	36.025	0.003	0.003	0.000	0.000	0.000	0.000
350	A	353	LYS	1	0.979	0.976	36.527	0.129	0.129	0.000	0.000	0.000	0.000
351	A	354	PRO	0	0.038	0.032	31.691	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.005	-0.016	30.962	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.041	-0.007	30.073	0.014	0.014	0.000	0.000	0.000	0.000
354	A	357	VAL	0	-0.015	-0.011	29.704	0.011	0.011	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.918	0.956	30.123	0.205	0.205	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.037	-0.019	30.220	0.011	0.011	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.049	0.028	30.357	0.013	0.013	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.817	0.904	31.707	0.164	0.164	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.055	0.037	33.982	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	363	VAL	0	0.022	0.006	34.111	0.009	0.009	0.000	0.000	0.000	0.000
361	A	364	ALA	0	0.003	-0.017	36.739	0.005	0.005	0.000	0.000	0.000	0.000
362	A	365	GLY	0	-0.009	0.005	39.804	0.004	0.004	0.000	0.000	0.000	0.000
363	A	366	LEU	0	-0.049	-0.026	35.346	0.006	0.006	0.000	0.000	0.000	0.000
364	A	367	CYS	0	-0.026	0.017	39.473	-0.002	-0.002	0.000	0.000	0.000	0.000

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