FMO DATABASE

FMODB ID: 4LNZN

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	OptH
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	-5829083.716196
FMO2-HF: Nuclear repulsion	5687152.762008
FMO2-HF: Total energy	-141930.954188
FMO2-MP2: Total energy	-142341.187509

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.
-12.029	-2.365	2.73	-4.378	-8.016	-0.02

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 : -0.001 / q_NPA : 0.009

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	0.061	0.014	2.835	-2.774	1.283	0.266	-2.091	-2.232	-0.002
4	A	7	LEU	0	-0.033	-0.007	5.344	0.936	1.074	-0.001	-0.004	-0.133	0.000
5	A	8	TYR	0	-0.012	0.008	2.392	-3.879	-1.068	1.568	-1.149	-3.229	-0.004
6	A	9	GLU	-1	-0.886	-0.953	4.510	0.824	0.978	-0.001	-0.017	-0.136	0.000
7	A	10	GLN	0	0.075	0.038	7.448	-0.427	-0.427	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.025	0.014	6.158	0.118	0.118	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.077	-0.047	7.141	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.012	-0.005	9.976	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	14	CYS	0	-0.074	-0.011	12.365	0.004	0.004	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.017	0.013	13.515	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.027	-0.014	10.062	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.858	0.936	11.671	0.368	0.368	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.026	-0.010	6.040	0.060	0.060	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.026	-0.014	9.664	0.149	0.149	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.851	-0.928	8.482	-0.351	-0.351	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.039	-0.025	8.097	0.066	0.066	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.018	-0.008	8.220	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.029	0.022	7.405	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.016	0.002	2.920	-2.789	-0.801	0.897	-1.037	-1.848	-0.014
22	A	25	MET	0	-0.027	-0.018	3.736	-0.733	-0.356	0.002	-0.061	-0.319	0.000
23	A	26	MET	0	-0.008	0.000	4.663	-1.015	-0.876	-0.001	-0.019	-0.119	0.000
24	A	27	PRO	0	0.019	0.000	7.319	0.159	0.159	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.011	0.023	10.436	0.080	0.080	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.056	-0.029	13.671	0.069	0.069	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.035	-0.050	10.919	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.035	-0.028	15.798	0.049	0.049	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.022	-0.002	19.064	0.022	0.022	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.067	0.027	19.463	0.007	0.007	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.010	0.002	20.582	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.885	-0.960	23.125	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.770	-0.901	17.412	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	37	HIS	0	0.006	0.032	21.422	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.019	-0.014	23.347	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.009	0.019	22.824	0.014	0.014	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.004	0.007	21.078	0.008	0.008	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.712	0.832	24.222	0.220	0.220	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.075	-0.048	27.639	0.014	0.014	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.846	-0.911	26.634	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.009	0.004	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.014	0.008	20.406	0.007	0.007	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.053	-0.024	15.201	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.014	0.002	13.916	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.700	-0.820	7.572	-1.754	-1.754	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.078	-0.054	10.374	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.058	0.005	7.246	0.193	0.193	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.016	0.014	6.289	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.061	-0.017	7.219	0.247	0.247	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.017	0.012	9.851	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.011	0.010	11.617	0.132	0.132	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.002	0.006	14.564	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.781	-0.888	17.024	-0.258	-0.258	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.017	-0.008	19.997	0.011	0.011	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.872	0.925	23.231	0.118	0.118	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.117	0.064	26.161	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.026	-0.008	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.848	0.922	32.325	0.068	0.068	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.024	-0.006	26.616	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.790	0.876	29.326	0.097	0.097	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.837	-0.909	31.352	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.047	0.027	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.012	-0.006	24.853	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.758	0.862	28.775	0.089	0.089	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.052	0.051	30.893	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.039	-0.024	23.880	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.043	-0.014	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.090	0.048	28.397	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.005	0.006	29.517	0.019	0.019	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.740	-0.858	31.130	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.035	0.008	28.044	0.002	0.002	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.027	-0.014	31.250	0.002	0.002	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.904	0.951	33.471	0.113	0.113	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.058	-0.007	28.123	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.033	0.007	32.411	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.901	0.958	33.795	0.097	0.097	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.006	-0.019	30.960	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.078	0.029	27.474	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.788	0.926	27.304	0.135	0.135	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.043	0.012	24.761	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.071	-0.039	26.196	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.029	-0.053	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.018	-0.032	24.715	0.027	0.027	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.064	0.051	24.431	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.002	0.016	20.486	0.015	0.015	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.021	0.005	25.297	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.011	0.014	27.194	0.010	0.010	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.035	-0.011	28.851	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.042	-0.017	31.781	0.007	0.007	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.006	0.002	32.097	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.004	0.008	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.028	-0.015	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.009	0.006	21.359	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.777	-0.870	17.748	-0.353	-0.353	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.892	-0.916	20.651	-0.258	-0.258	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.025	0.027	19.799	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.034	-0.016	20.091	0.035	0.035	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.007	0.000	20.941	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.003	-0.014	20.170	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.009	0.011	24.800	0.005	0.005	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.033	-0.003	22.553	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.033	0.006	28.263	0.012	0.012	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.805	-0.899	30.055	-0.100	-0.100	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.871	-0.918	29.965	-0.085	-0.085	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.050	-0.021	22.185	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.045	0.016	25.115	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.846	0.922	18.532	0.307	0.307	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.007	0.010	18.957	0.017	0.017	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.023	-0.012	14.835	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.052	0.031	13.937	0.033	0.033	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.044	0.006	12.580	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.053	0.030	8.139	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.047	-0.022	10.153	0.086	0.086	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.053	-0.053	12.689	0.045	0.045	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.811	0.906	9.427	0.825	0.825	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.860	-0.945	11.689	-0.284	-0.284	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.819	0.929	14.735	0.240	0.240	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.789	-0.920	16.678	-0.276	-0.276	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.022	-0.014	13.573	0.025	0.025	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.026	0.005	17.828	0.031	0.031	0.000	0.000	0.000	0.000
121	A	124	TRP	0	0.059	0.011	20.272	0.024	0.024	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.005	-0.021	19.262	0.017	0.017	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.006	-0.017	20.315	0.015	0.015	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.042	-0.011	23.002	0.009	0.009	0.000	0.000	0.000	0.000
125	A	128	HIS	1	0.825	0.911	25.908	0.120	0.120	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.060	0.031	25.271	0.006	0.006	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.953	-0.965	27.153	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.037	0.018	28.966	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.100	-0.059	30.086	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.014	0.001	30.186	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.106	-0.038	24.926	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.929	-0.962	23.160	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.005	-0.012	18.759	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.009	0.003	17.375	0.013	0.013	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.002	-0.001	12.049	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.764	0.849	13.725	0.325	0.325	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.760	-0.865	8.578	-1.074	-1.074	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.831	-0.889	9.012	-0.556	-0.556	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.076	-0.026	11.572	0.149	0.149	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.040	0.010	9.503	-0.297	-0.297	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.044	-0.033	10.707	0.238	0.238	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.002	0.016	12.165	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.012	0.004	14.522	0.073	0.073	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.005	0.000	17.134	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.025	-0.017	19.923	0.031	0.031	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.099	0.037	22.393	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.048	-0.009	25.801	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.041	-0.023	27.760	0.015	0.015	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.025	-0.010	23.563	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.045	-0.028	24.607	0.013	0.013	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.024	0.013	26.536	0.007	0.007	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.845	0.912	24.448	0.143	0.143	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.023	0.021	22.357	0.010	0.010	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.031	0.014	23.505	0.011	0.011	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.112	-0.073	25.514	0.017	0.017	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.000	-0.002	20.427	0.015	0.015	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.043	0.007	22.404	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	ASN	0	0.026	0.003	25.814	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.858	-0.952	28.142	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.025	-0.013	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.006	-0.008	23.391	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.913	0.961	28.102	0.047	0.047	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.030	-0.008	30.308	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.027	-0.011	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.008	-0.010	26.656	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.932	-0.947	29.948	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.015	-0.004	33.488	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.082	-0.030	26.235	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.933	0.969	31.058	0.095	0.095	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.044	0.017	28.714	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.044	-0.024	25.315	0.011	0.011	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.034	-0.013	26.934	0.017	0.017	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.017	0.015	23.995	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.006	-0.005	24.510	0.016	0.016	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.011	-0.004	20.346	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.014	0.001	24.086	0.020	0.020	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.005	-0.002	24.465	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.864	-0.940	19.266	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.050	-0.012	19.032	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	183	PHE	0	-0.015	0.001	18.900	0.022	0.022	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.022	0.012	19.858	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.036	0.011	21.135	0.024	0.024	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.034	-0.026	22.793	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.047	-0.053	20.231	0.029	0.029	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.051	0.015	20.680	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.062	-0.060	18.237	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.081	0.007	21.032	0.009	0.009	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.024	0.015	23.329	0.015	0.015	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.816	-0.882	25.401	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.012	0.002	26.189	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.039	0.002	23.766	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	195	TYR	0	0.005	-0.005	22.019	0.021	0.021	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.848	-0.894	17.013	-0.483	-0.483	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.009	-0.014	17.520	0.042	0.042	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.005	0.006	15.063	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.029	-0.012	13.738	0.090	0.090	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.047	0.031	13.752	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.044	0.018	8.848	-0.136	-0.136	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.942	-0.979	10.467	0.204	0.204	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.900	0.951	12.478	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.030	0.026	9.940	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.022	-0.002	9.782	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.873	-0.947	11.374	0.255	0.255	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.005	0.003	14.801	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.062	-0.009	12.314	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.896	0.939	13.881	-0.174	-0.174	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.061	0.043	16.061	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.023	-0.017	16.484	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.026	-0.010	16.081	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.965	-0.983	18.996	0.030	0.030	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.051	-0.012	21.758	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.028	-0.012	22.742	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.029	-0.006	19.430	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.958	0.981	19.442	0.225	0.225	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.013	0.006	14.397	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	219	CYS	0	-0.062	-0.011	15.822	0.040	0.040	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.032	0.020	13.595	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.013	-0.026	10.405	0.062	0.062	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.022	-0.009	14.510	0.045	0.045	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.044	0.021	17.876	0.030	0.030	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.945	0.985	14.425	0.591	0.591	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.858	-0.923	18.023	-0.285	-0.285	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.004	-0.038	19.841	0.021	0.021	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.059	-0.030	20.568	0.024	0.024	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.800	0.894	20.172	0.306	0.306	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.018	0.008	22.988	0.020	0.020	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.681	-0.840	25.315	-0.177	-0.177	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.023	-0.012	25.762	0.018	0.018	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.043	-0.020	27.724	0.008	0.008	0.000	0.000	0.000	0.000
230	A	233	MET	0	-0.108	-0.031	23.478	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.042	0.009	23.976	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.011	0.030	17.234	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.009	-0.016	18.672	0.027	0.027	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.017	-0.009	19.311	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.048	-0.025	20.893	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.752	-0.836	23.583	-0.207	-0.207	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.043	-0.008	22.361	0.016	0.016	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.769	-0.872	23.650	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.809	-0.920	23.439	-0.140	-0.140	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.095	-0.059	26.310	0.012	0.012	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.063	-0.019	28.266	0.007	0.007	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.038	0.016	29.300	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.078	0.025	29.429	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.064	-0.036	30.611	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.006	0.005	32.718	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.005	-0.002	28.144	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.018	-0.011	29.362	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	MET	0	0.035	0.026	25.691	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.048	0.035	30.705	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	TRP	0	-0.062	-0.033	28.658	0.006	0.006	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.086	-0.052	28.620	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.015	0.019	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.085	-0.039	33.851	0.006	0.006	0.000	0.000	0.000	0.000
254	A	257	TRP	0	0.050	0.012	35.818	0.003	0.003	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.894	-0.919	38.817	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	259	PRO	0	-0.061	-0.045	38.807	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.025	-0.007	40.433	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.961	-0.968	41.984	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.733	0.867	32.477	0.109	0.109	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.876	-0.937	37.247	-0.081	-0.081	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.023	-0.026	32.188	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.012	0.004	28.732	0.005	0.005	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.019	0.007	31.443	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.796	0.919	33.229	0.082	0.082	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.828	-0.934	36.194	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.020	-0.005	35.356	0.002	0.002	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.012	-0.011	33.586	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.920	-0.972	36.683	-0.073	-0.073	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.040	0.037	40.292	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	GLN	0	0.006	0.005	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	274	ARG	1	0.891	0.949	39.375	0.082	0.082	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-1.000	-0.993	40.759	-0.063	-0.063	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.081	-0.039	42.209	0.004	0.004	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.011	0.019	41.764	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.060	-0.056	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.916	-0.957	35.743	-0.099	-0.099	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.913	0.979	35.634	0.091	0.091	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.015	0.011	29.118	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.044	-0.024	33.436	0.002	0.002	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.011	-0.003	33.327	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.021	-0.004	33.724	0.009	0.009	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.018	-0.008	34.076	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.004	0.011	34.684	0.008	0.008	0.000	0.000	0.000	0.000
284	A	287	THR	0	0.034	0.004	36.380	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.964	-0.968	38.810	-0.085	-0.085	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.975	0.983	37.125	0.097	0.097	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.021	0.001	34.709	0.005	0.005	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.029	-0.018	28.382	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	292	LEU	0	0.002	0.010	31.079	0.005	0.005	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.945	0.964	27.959	0.130	0.130	0.000	0.000	0.000	0.000
291	A	294	ASN	0	0.105	0.032	22.925	0.012	0.012	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.931	-0.967	26.021	-0.148	-0.148	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.086	-0.025	29.726	0.010	0.010	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.025	0.008	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.041	-0.012	35.212	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.899	0.952	37.955	0.086	0.086	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.020	0.003	40.343	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.003	0.005	44.484	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.740	-0.849	46.910	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	303	ALA	0	0.006	-0.013	48.475	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.073	-0.036	51.143	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	GLY	0	-0.010	0.003	51.772	0.002	0.002	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.085	-0.042	48.146	0.002	0.002	0.000	0.000	0.000	0.000
304	A	307	GLN	0	-0.045	-0.027	46.548	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	308	HIS	0	-0.011	-0.010	42.146	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.886	-0.967	37.907	-0.087	-0.087	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.026	0.017	36.613	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.059	-0.021	30.780	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.025	-0.016	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.037	-0.030	26.809	0.004	0.004	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.008	-0.048	24.550	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	315	GLY	0	-0.026	0.002	26.157	0.012	0.012	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.047	0.017	24.243	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.020	-0.002	26.917	0.020	0.020	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.019	-0.033	27.292	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	319	PRO	0	-0.004	-0.011	25.377	0.014	0.014	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.036	-0.007	28.708	0.009	0.009	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.038	-0.022	30.753	0.011	0.011	0.000	0.000	0.000	0.000
319	A	322	GLY	0	-0.005	0.015	32.227	0.009	0.009	0.000	0.000	0.000	0.000
320	A	323	TYR	0	-0.039	-0.036	33.045	0.010	0.010	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.048	-0.008	30.717	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.008	-0.004	28.386	0.010	0.010	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.017	-0.004	29.509	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	327	LEU	0	0.015	0.028	26.871	0.009	0.009	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.037	0.011	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.980	1.020	28.914	0.134	0.134	0.000	0.000	0.000	0.000
327	A	330	VAL	0	-0.037	-0.022	33.453	0.003	0.003	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.085	0.034	37.214	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.857	-0.936	40.185	-0.086	-0.086	0.000	0.000	0.000	0.000
330	A	333	GLY	0	-0.003	-0.002	42.426	0.003	0.003	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.082	-0.021	39.818	0.002	0.002	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.018	0.004	43.621	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	GLU	-1	-0.938	-0.982	43.598	-0.084	-0.084	0.000	0.000	0.000	0.000
334	A	337	THR	0	-0.088	-0.043	42.877	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.038	0.025	40.305	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.004	0.012	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.023	0.025	36.130	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	341	GLN	0	0.017	-0.002	37.902	0.004	0.004	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.003	-0.012	35.368	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.822	0.887	37.384	0.104	0.104	0.000	0.000	0.000	0.000
341	A	344	ASN	0	-0.013	-0.013	39.137	0.003	0.003	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.952	0.991	41.113	0.081	0.081	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.875	-0.926	41.483	-0.076	-0.076	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.050	-0.029	39.351	0.003	0.003	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.048	0.016	41.010	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.057	-0.017	37.324	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.980	0.984	39.633	0.099	0.099	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.031	0.018	38.640	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.072	-0.048	36.054	0.004	0.004	0.000	0.000	0.000	0.000
350	A	353	LYS	1	0.968	0.972	36.554	0.104	0.104	0.000	0.000	0.000	0.000
351	A	354	PRO	0	0.048	0.041	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.010	-0.019	30.970	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.038	-0.004	30.121	0.011	0.011	0.000	0.000	0.000	0.000
354	A	357	VAL	0	-0.009	-0.009	29.728	0.010	0.010	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.939	0.961	30.137	0.145	0.145	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.064	-0.027	30.232	0.004	0.004	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.049	0.027	30.347	0.010	0.010	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.888	0.951	31.714	0.109	0.109	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.051	0.028	33.993	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	363	VAL	0	-0.014	-0.006	34.137	0.007	0.007	0.000	0.000	0.000	0.000
361	A	364	ALA	0	0.005	-0.018	36.753	0.004	0.004	0.000	0.000	0.000	0.000
362	A	365	GLY	0	-0.023	-0.002	39.805	0.003	0.003	0.000	0.000	0.000	0.000
363	A	366	LEU	0	-0.063	-0.029	35.441	0.003	0.003	0.000	0.000	0.000	0.000
364	A	367	CYS	0	-0.042	0.002	39.485	0.001	0.001	0.000	0.000	0.000	0.000

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