FMO DATABASE

FMODB ID: 89Y7Y

Calculation Name: 1BG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q44297

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	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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5147493.448349
FMO2-HF: Nuclear repulsion	5019569.977436
FMO2-HF: Total energy	-127923.470913
FMO2-MP2: Total energy	-128301.452917

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:SER)

Summations of interaction energy for fragment #1(A:4: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.
-13.272	-6.078	3.393	-5.317	-5.271	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.107 / q_NPA : -0.059

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	THR	0	0.049	0.030	3.968	-1.333	0.994	-0.016	-1.384	-0.927	0.001
4	A	7	TYR	0	-0.011	0.002	4.868	-0.164	-0.164	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.056	0.034	9.346	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.056	-0.029	12.371	0.037	0.037	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.027	-0.021	14.880	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.058	0.032	18.524	0.011	0.011	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.007	-0.004	16.970	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.034	0.012	20.672	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.020	-0.008	21.839	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.054	0.013	20.477	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.054	0.038	18.073	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	HIS	0	0.006	0.003	16.861	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.000	-0.006	16.616	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.027	0.002	13.016	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.051	0.039	12.399	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.003	-0.001	11.647	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.065	-0.065	10.478	-0.178	-0.178	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.016	-0.012	7.686	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.039	0.035	7.244	-0.303	-0.303	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.060	-0.039	7.793	-0.365	-0.365	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.850	0.930	6.874	0.324	0.324	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.009	0.002	4.585	0.119	0.261	-0.001	-0.026	-0.115	0.000
25	A	28	GLN	0	-0.029	0.013	2.315	-12.059	-7.590	3.409	-3.895	-3.983	-0.030
26	A	29	SER	0	-0.029	-0.050	3.644	-0.642	-0.386	0.001	-0.012	-0.246	0.000
27	A	30	VAL	0	-0.019	-0.010	5.473	0.320	0.320	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.029	0.026	8.956	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.023	-0.024	12.125	0.055	0.055	0.000	0.000	0.000	0.000
30	A	33	TRP	0	0.022	0.005	15.188	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.807	-0.918	18.716	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.017	0.007	22.041	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.868	-0.933	25.394	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.026	0.005	25.261	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.003	-0.023	25.943	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.944	0.991	23.215	0.033	0.033	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.015	-0.011	19.707	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.894	0.943	22.096	0.042	0.042	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.902	-0.942	24.410	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.040	-0.035	18.799	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.035	-0.024	18.876	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.936	-0.952	20.991	-0.138	-0.138	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.819	0.904	21.929	0.125	0.125	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.019	0.031	18.973	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.026	-0.017	16.312	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.055	-0.021	15.278	0.055	0.055	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.027	-0.003	16.794	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.001	-0.007	17.308	0.033	0.033	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.868	-0.920	19.123	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.033	0.003	21.987	0.020	0.020	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.082	-0.050	22.608	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.017	-0.004	21.036	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.008	-0.008	14.478	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.016	0.001	18.023	0.009	0.009	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.003	-0.009	15.788	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.022	-0.004	15.905	0.058	0.058	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.014	-0.002	12.373	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	61	HIS	0	0.007	-0.013	11.330	0.097	0.097	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.006	0.005	10.276	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.808	-0.845	7.480	-0.791	-0.791	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.044	-0.038	10.766	0.056	0.056	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.024	0.040	13.841	0.018	0.018	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.007	-0.005	16.975	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.038	0.005	19.582	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.962	-0.980	21.243	0.027	0.027	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.018	-0.002	20.308	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.103	0.041	19.312	0.017	0.017	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.082	-0.041	17.983	0.015	0.015	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.033	-0.014	15.294	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.002	-0.011	14.415	0.035	0.035	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.888	0.958	15.549	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.909	-0.959	12.309	0.132	0.132	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.055	-0.003	10.697	0.046	0.046	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.834	-0.909	7.560	0.720	0.720	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.040	-0.033	8.723	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.022	0.010	11.099	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.056	-0.029	11.201	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.020	0.004	15.059	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.040	-0.017	17.178	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.016	-0.014	20.191	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.054	-0.020	23.791	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.099	0.050	26.871	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.030	-0.009	27.776	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	HIS	0	-0.023	-0.029	26.983	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.001	0.009	23.836	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.056	0.033	26.318	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.033	0.004	28.576	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.016	-0.009	22.127	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.018	-0.001	24.315	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.012	0.000	25.360	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.054	-0.026	25.657	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.010	-0.007	20.220	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.028	0.023	22.644	0.014	0.014	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.040	-0.032	24.524	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.051	0.003	20.040	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.039	0.000	18.673	0.014	0.014	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.004	-0.010	17.169	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.941	-0.978	18.330	0.288	0.288	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.012	-0.001	15.828	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.025	-0.012	13.973	0.059	0.059	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.050	-0.013	11.781	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.025	0.022	14.194	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.021	-0.015	13.736	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.030	0.002	17.126	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.065	0.016	16.240	0.015	0.015	0.000	0.000	0.000	0.000
106	A	109	PRO	0	0.037	-0.002	20.204	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.049	-0.008	22.726	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.032	0.002	24.839	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.001	0.002	28.173	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.027	0.003	29.324	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.032	0.021	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.029	-0.009	23.554	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.037	-0.008	25.058	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.851	-0.936	28.490	0.094	0.094	0.000	0.000	0.000	0.000
115	A	118	PHE	0	-0.014	-0.010	21.970	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.923	0.952	25.901	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.896	0.961	26.687	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.020	0.011	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.025	0.026	22.729	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.802	0.884	27.236	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.967	-0.979	29.585	0.079	0.079	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.114	-0.064	29.142	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.042	-0.012	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.003	0.007	24.583	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.027	-0.017	22.333	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.809	-0.884	23.822	0.189	0.189	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.004	0.007	18.986	0.018	0.018	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.037	-0.023	17.395	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.019	-0.009	18.315	0.016	0.016	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.033	-0.007	18.786	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.780	-0.853	19.727	0.150	0.150	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.057	0.035	18.839	0.016	0.016	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.002	0.002	21.552	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.078	-0.063	21.728	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	138	MET	0	0.034	0.001	19.422	0.018	0.018	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.038	0.029	15.025	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.006	0.002	14.555	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.011	-0.002	20.647	0.006	0.006	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.040	-0.022	21.188	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.905	0.933	24.160	0.044	0.044	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.033	-0.003	23.061	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.986	-1.007	24.938	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.931	0.965	25.706	0.095	0.095	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.003	0.001	23.511	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.059	0.028	20.263	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.022	0.005	20.819	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.015	-0.003	18.919	0.024	0.024	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.012	0.022	21.843	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.018	-0.005	19.248	0.022	0.022	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.013	0.003	22.525	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.025	-0.010	22.473	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.003	0.007	16.234	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.924	0.970	19.981	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.000	-0.008	19.122	0.014	0.014	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.008	0.003	19.550	0.025	0.025	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.088	-0.034	17.673	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.821	-0.869	20.046	0.219	0.219	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.047	-0.048	17.021	0.007	0.007	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.021	0.044	20.478	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	CYS	0	-0.040	-0.031	19.603	0.017	0.017	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.055	0.023	21.738	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.028	-0.010	21.926	0.014	0.014	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.158	0.058	22.547	0.028	0.028	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.019	-0.002	23.228	0.015	0.015	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.873	0.934	17.436	-0.431	-0.431	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.072	0.036	18.210	0.053	0.053	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.022	0.001	17.344	0.045	0.045	0.000	0.000	0.000	0.000
168	A	171	TRP	0	0.072	0.038	13.400	0.062	0.062	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.042	0.017	13.407	0.135	0.135	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.007	-0.030	12.495	0.135	0.135	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-1.018	-0.996	11.405	1.124	1.124	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.073	-0.031	9.094	0.456	0.456	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.006	0.000	7.516	0.587	0.587	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.026	0.025	8.997	-0.068	-0.068	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.045	-0.026	5.440	-0.579	-0.579	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.012	0.012	4.834	-0.389	-0.389	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.032	-0.010	7.746	-0.366	-0.366	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.019	0.017	11.140	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	GLN	0	0.015	0.003	13.397	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.046	-0.020	13.676	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.010	0.004	16.855	0.042	0.042	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.018	-0.018	19.619	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.038	0.039	21.112	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.922	-0.955	24.388	0.201	0.201	0.000	0.000	0.000	0.000
185	A	188	ASN	0	0.055	0.004	25.943	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.016	-0.010	24.103	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.003	0.019	26.683	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.005	0.002	27.639	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.017	-0.017	23.458	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.018	-0.030	26.859	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.016	-0.005	29.154	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.032	0.003	28.536	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.007	-0.018	29.531	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.055	0.020	31.084	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.003	-0.009	29.647	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.032	0.022	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.050	-0.016	35.511	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.030	-0.023	35.467	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	202	HIS	1	0.791	0.915	31.988	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.083	0.048	36.970	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.036	0.028	40.063	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.008	-0.003	40.454	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.024	0.009	40.106	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.022	0.014	42.859	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.055	-0.036	45.636	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.083	-0.031	45.042	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.056	0.040	46.690	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.061	0.020	47.713	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.876	0.950	47.123	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	213	CYS	0	-0.019	-0.012	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.942	-0.959	45.608	0.011	0.011	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.100	-0.041	47.603	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.034	0.023	45.756	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.083	-0.051	46.797	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.020	-0.013	44.913	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.007	-0.007	43.458	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	GLN	0	0.001	0.008	40.638	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.010	-0.039	37.789	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	TYR	0	0.013	-0.008	34.639	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.009	0.002	39.627	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.863	-0.937	42.811	0.007	0.007	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.023	0.001	43.759	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.005	0.005	40.068	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	THR	0	0.049	0.027	44.521	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.037	0.011	47.084	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.022	0.004	48.286	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.003	0.019	44.700	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.039	0.013	43.922	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.033	-0.015	44.606	0.003	0.003	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.023	-0.029	46.640	0.002	0.002	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.053	0.031	41.337	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.808	-0.911	42.196	0.046	0.046	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.894	0.944	43.446	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.033	0.026	40.820	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.730	-0.871	37.818	0.074	0.074	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.004	0.004	40.040	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.766	-0.883	42.412	0.054	0.054	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.731	0.859	33.977	-0.084	-0.084	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.030	0.003	37.520	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.069	-0.052	39.010	0.004	0.004	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.049	0.018	37.583	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.020	0.014	35.386	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.939	0.988	36.878	-0.066	-0.066	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.032	0.004	39.447	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.075	-0.038	35.627	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.977	-1.002	36.237	0.107	0.107	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.062	-0.020	32.357	0.008	0.008	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.045	-0.027	33.655	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	252	VAL	0	0.000	0.014	31.692	0.006	0.006	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.042	0.029	30.640	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.021	0.013	33.833	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	255	VAL	0	0.014	-0.018	34.993	0.002	0.002	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.055	-0.032	35.287	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.875	-0.940	34.055	0.083	0.083	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.082	-0.036	27.623	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.067	0.010	31.016	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.028	0.030	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.048	-0.038	40.731	0.003	0.003	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.017	-0.007	42.807	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	ILE	0	0.032	-0.008	39.569	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	TYR	0	-0.044	-0.032	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.925	-0.967	42.501	0.033	0.033	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.047	0.019	37.476	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	274	VAL	0	-0.074	-0.036	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	GLN	0	-0.057	-0.033	39.119	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.013	0.020	40.075	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	277	ASN	0	0.057	0.045	32.153	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	278	PRO	0	-0.019	-0.026	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.018	-0.017	31.511	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	280	TYR	0	-0.003	-0.041	32.909	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	281	ARG	1	0.938	0.978	35.952	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	GLY	0	-0.019	-0.017	36.600	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	283	ILE	0	-0.029	0.011	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	284	ALA	0	-0.006	0.006	36.963	0.002	0.002	0.000	0.000	0.000	0.000
275	A	285	GLY	0	-0.002	-0.004	38.306	0.003	0.003	0.000	0.000	0.000	0.000
276	A	286	PRO	0	-0.068	-0.040	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.016	0.003	40.493	0.000	0.000	0.000	0.000	0.000	0.000
278	A	288	ASN	0	0.073	0.043	40.664	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	LEU	0	0.035	0.012	42.253	0.002	0.002	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.035	0.001	40.454	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.059	0.027	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.997	0.994	28.974	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	293	TYR	0	-0.040	-0.028	33.665	0.005	0.005	0.000	0.000	0.000	0.000
284	A	294	PHE	0	0.015	0.014	36.630	0.003	0.003	0.000	0.000	0.000	0.000
285	A	295	PHE	0	0.035	0.002	36.420	0.004	0.004	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.859	-0.940	28.914	0.067	0.067	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.814	-0.890	32.671	0.064	0.064	0.000	0.000	0.000	0.000
288	A	298	VAL	0	0.022	0.024	34.858	0.004	0.004	0.000	0.000	0.000	0.000
289	A	299	SER	0	0.001	-0.004	34.947	0.003	0.003	0.000	0.000	0.000	0.000
290	A	300	THR	0	-0.040	-0.039	30.690	0.005	0.005	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.043	-0.001	32.339	0.008	0.008	0.000	0.000	0.000	0.000
292	A	302	LEU	0	0.010	0.001	34.695	0.002	0.002	0.000	0.000	0.000	0.000
293	A	303	VAL	0	-0.025	-0.003	37.872	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	PRO	0	0.030	0.022	34.109	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.015	0.009	35.175	0.002	0.002	0.000	0.000	0.000	0.000
296	A	306	SER	0	-0.007	-0.013	38.011	0.000	0.000	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.923	-0.960	38.940	0.065	0.065	0.000	0.000	0.000	0.000
298	A	308	LEU	0	0.025	-0.015	34.730	0.001	0.001	0.000	0.000	0.000	0.000
299	A	309	GLY	0	0.007	0.013	39.328	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	ARG	1	0.953	0.978	42.197	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	311	ALA	0	-0.027	0.003	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	312	VAL	0	-0.066	-0.029	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	313	ASN	0	-0.061	-0.034	43.026	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.029	-0.008	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	PRO	0	-0.032	-0.027	45.369	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	THR	0	0.018	0.014	42.745	0.002	0.002	0.000	0.000	0.000	0.000
307	A	317	PRO	0	-0.008	0.009	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	LEU	0	-0.047	-0.035	46.181	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	319	ILE	0	0.009	-0.005	40.674	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	320	ASP	-1	-0.816	-0.918	44.053	0.050	0.050	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.012	0.009	46.332	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	322	VAL	0	-0.041	-0.028	43.278	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	323	LEU	0	-0.014	-0.006	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.818	-0.912	44.510	0.039	0.039	0.000	0.000	0.000	0.000
315	A	325	LEU	0	-0.032	-0.019	47.958	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	326	ILE	0	0.006	0.005	42.289	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	327	SER	0	-0.021	-0.005	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	328	SER	0	-0.015	-0.005	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.082	-0.027	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.071	-0.050	42.397	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	331	ASP	-1	-0.925	-0.935	46.319	0.021	0.021	0.000	0.000	0.000	0.000
322	A	332	THR	0	-0.055	-0.028	41.531	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.832	-0.930	44.947	0.041	0.041	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.072	0.006	38.804	0.003	0.003	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.749	0.877	40.787	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	336	LYS	1	0.890	0.960	42.286	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.955	-0.996	39.091	0.042	0.042	0.000	0.000	0.000	0.000
328	A	338	GLY	0	-0.041	0.006	36.813	0.002	0.002	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.797	0.864	27.768	-0.107	-0.107	0.000	0.000	0.000	0.000
330	A	340	THR	0	0.061	0.033	35.623	0.003	0.003	0.000	0.000	0.000	0.000
331	A	341	LEU	0	0.043	0.012	36.679	0.005	0.005	0.000	0.000	0.000	0.000
332	A	342	GLU	-1	-0.978	-0.995	36.874	0.073	0.073	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.869	0.954	34.226	-0.060	-0.060	0.000	0.000	0.000	0.000
334	A	344	LEU	0	-0.027	-0.003	31.319	0.006	0.006	0.000	0.000	0.000	0.000
335	A	345	GLY	0	-0.020	-0.003	32.634	0.008	0.008	0.000	0.000	0.000	0.000
336	A	346	LEU	0	-0.032	-0.029	33.256	0.004	0.004	0.000	0.000	0.000	0.000
337	A	347	SER	0	0.025	-0.002	36.701	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	348	GLY	0	-0.033	-0.006	40.230	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.038	0.010	36.498	0.000	0.000	0.000	0.000	0.000	0.000
340	A	350	THR	0	0.040	0.017	40.802	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	351	ALA	0	0.094	0.039	40.071	0.005	0.005	0.000	0.000	0.000	0.000
342	A	352	ALA	0	-0.001	-0.001	38.583	0.005	0.005	0.000	0.000	0.000	0.000
343	A	353	GLY	0	0.016	0.007	37.748	0.007	0.007	0.000	0.000	0.000	0.000
344	A	354	ILE	0	0.028	-0.007	34.827	0.007	0.007	0.000	0.000	0.000	0.000
345	A	355	ARG	1	0.918	0.960	34.053	-0.119	-0.119	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.017	-0.012	33.110	0.008	0.008	0.000	0.000	0.000	0.000
347	A	357	ALA	0	-0.048	-0.014	32.714	0.008	0.008	0.000	0.000	0.000	0.000
348	A	358	VAL	0	-0.030	-0.010	28.878	0.009	0.009	0.000	0.000	0.000	0.000
349	A	359	GLU	-1	-0.916	-0.960	27.770	0.172	0.172	0.000	0.000	0.000	0.000

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