FMO DATABASE

FMODB ID: 85GRY

Calculation Name: 1BHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BHE

Chain ID: A

ChEMBL ID:

UniProt ID: P26509

Base Structure: X-ray

Registration Date: 2023-06-22

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5931348.751091
FMO2-HF: Nuclear repulsion	5790503.410272
FMO2-HF: Total energy	-140845.340819
FMO2-MP2: Total energy	-141256.622721

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.
-32.509	-33.034	35.424	-18.464	-16.432	-0.043

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 : 0.010 / q_NPA : 0.046

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	SER	0	-0.073	-0.053	2.941	-5.398	-2.572	0.090	-1.707	-1.209	-0.004
4	A	4	ARG	1	0.829	0.905	4.780	3.818	3.944	-0.001	-0.008	-0.116	0.000
5	A	5	THR	0	0.021	0.020	6.361	-0.512	-0.512	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.042	-0.025	7.422	0.266	0.266	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.013	-0.006	9.358	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.803	-0.883	12.214	-0.351	-0.351	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.023	-0.003	14.218	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.974	0.985	16.848	0.457	0.457	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.031	-0.023	20.475	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.013	0.026	22.692	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.012	0.010	25.388	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.015	-0.010	29.094	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.067	-0.004	31.155	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.009	-0.003	33.499	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.029	-0.015	34.265	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.006	0.005	35.057	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.964	0.967	36.968	0.106	0.106	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	0.018	37.493	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.768	-0.868	39.445	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.030	-0.021	41.757	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.090	-0.038	43.230	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.021	-0.020	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.064	0.026	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.031	0.029	35.424	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.029	0.012	36.471	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.038	-0.023	38.593	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.040	0.007	32.321	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.007	0.007	31.745	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.955	0.976	34.940	0.126	0.126	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.002	-0.003	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.015	-0.020	29.134	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.025	-0.021	32.166	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.030	-0.003	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.867	-0.934	31.738	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.008	-0.007	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.033	-0.020	25.159	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.895	0.964	26.213	0.231	0.231	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.006	-0.013	26.676	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.033	0.023	28.546	0.019	0.019	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.836	0.901	30.053	0.153	0.153	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.022	-0.011	30.506	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.014	-0.042	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.021	-0.003	35.507	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.030	-0.017	38.236	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.017	0.010	41.764	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.000	-0.009	40.629	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.014	0.007	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.010	-0.019	35.671	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.028	0.025	34.130	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.007	0.007	34.823	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.001	-0.014	33.738	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.009	0.008	34.618	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.031	0.008	31.501	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.017	0.008	29.743	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.038	-0.022	28.705	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.002	-0.005	23.321	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.038	0.014	26.244	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.045	0.004	24.687	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.017	0.032	23.937	0.027	0.027	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.003	0.018	25.075	0.015	0.015	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.017	-0.024	23.585	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.002	-0.001	24.873	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.001	0.006	25.239	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.008	0.006	26.503	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.728	-0.831	28.237	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.984	0.974	27.679	0.142	0.142	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.008	0.007	30.802	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.025	0.002	32.008	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.059	-0.033	31.089	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.014	0.008	28.488	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.892	0.939	30.501	0.086	0.086	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.050	0.038	31.075	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.024	0.011	33.057	0.011	0.011	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.022	0.007	35.901	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.006	-0.023	37.461	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.034	0.004	37.250	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	LYS	1	1.028	1.015	37.732	0.079	0.079	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.073	-0.036	37.555	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.021	-0.021	31.400	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.927	-0.949	34.267	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.025	-0.004	32.178	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.002	-0.014	35.950	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.076	0.038	39.069	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.055	-0.012	41.777	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.077	-0.032	36.576	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.108	-0.022	31.287	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.044	0.001	35.642	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.027	-0.010	36.877	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.018	0.012	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.806	-0.903	35.924	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.995	0.975	35.271	0.049	0.049	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.005	0.018	32.920	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.028	-0.014	30.462	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.899	0.944	27.644	0.176	0.176	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.029	0.012	30.474	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.859	-0.923	30.181	-0.186	-0.186	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.062	-0.042	25.901	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.062	-0.026	27.517	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.027	0.015	24.871	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.002	-0.004	24.779	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.013	0.019	21.852	0.009	0.009	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.001	-0.014	22.633	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.044	-0.014	22.781	0.011	0.011	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.024	-0.015	21.242	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.012	-0.018	19.766	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.025	-0.004	19.079	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.035	0.023	20.175	0.042	0.042	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.025	0.002	19.563	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.027	-0.007	20.353	0.050	0.050	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.023	0.000	19.620	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.018	0.036	22.923	0.025	0.025	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.080	-0.060	24.871	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.006	-0.007	25.874	0.018	0.018	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.045	-0.030	26.254	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.018	0.017	24.129	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.822	-0.932	27.062	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.028	0.003	28.947	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.037	-0.044	29.969	0.011	0.011	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.008	-0.006	31.120	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.003	-0.016	32.017	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.028	-0.001	34.783	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.902	0.962	37.602	0.044	0.044	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.008	0.000	36.515	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	GLN	0	-0.037	-0.037	40.406	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.805	-0.900	41.694	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.882	0.961	40.456	0.067	0.067	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.942	0.956	43.368	0.028	0.028	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.021	0.028	39.675	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.004	0.000	36.460	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.031	-0.003	32.670	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.007	-0.012	28.978	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.870	-0.927	33.430	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.012	0.005	34.930	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.002	0.010	32.042	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.012	0.003	33.764	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.868	-0.935	36.422	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.014	0.004	33.761	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.946	0.968	32.834	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.063	-0.040	34.593	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.970	0.998	38.202	0.033	0.033	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.901	0.954	35.036	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.088	-0.039	35.011	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.896	0.947	29.583	0.086	0.086	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.060	0.040	30.277	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.034	-0.014	31.514	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.031	-0.014	29.745	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.053	0.036	29.447	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.880	0.941	22.437	0.229	0.229	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.005	0.004	23.771	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.008	0.009	20.236	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.014	-0.012	21.232	0.016	0.016	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.007	0.007	17.450	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.040	0.034	19.212	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.956	0.980	19.246	0.474	0.474	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.004	0.020	18.402	0.040	0.040	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.951	0.973	16.033	0.729	0.729	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.010	-0.007	13.647	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.026	0.027	15.145	0.109	0.109	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.015	-0.014	14.790	-0.148	-0.148	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.026	-0.015	15.704	0.084	0.084	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.036	-0.043	16.260	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.007	-0.004	18.479	0.059	0.059	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.041	0.026	20.109	0.021	0.021	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.013	0.021	21.398	0.008	0.008	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.026	-0.013	20.090	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.012	0.000	23.893	0.017	0.017	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.001	-0.008	26.605	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.002	-0.005	24.972	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.026	0.018	26.960	0.016	0.016	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.002	0.023	25.361	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.019	-0.015	20.576	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.038	-0.007	20.231	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.043	0.015	16.692	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.021	0.000	17.408	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.010	0.014	12.813	0.005	0.005	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.010	-0.020	14.981	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.866	-0.930	16.313	-0.450	-0.450	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.003	-0.005	15.023	0.056	0.056	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.932	-0.957	12.120	-1.831	-1.831	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.080	0.032	10.904	0.130	0.130	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.052	-0.021	10.464	0.316	0.316	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.016	0.007	10.024	-0.397	-0.397	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.003	0.020	11.305	0.156	0.156	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.052	0.000	10.483	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.849	0.922	14.302	0.250	0.250	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.013	0.000	16.138	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.001	-0.001	17.825	0.044	0.044	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.018	-0.005	17.692	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.948	0.977	21.321	0.022	0.022	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.000	-0.023	24.584	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	195	PRO	0	-0.001	0.007	26.236	0.015	0.015	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.028	0.021	26.779	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.003	-0.010	27.837	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.000	0.018	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.824	0.900	26.491	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.011	-0.012	25.480	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.016	-0.014	24.208	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.753	-0.845	18.782	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.005	0.011	18.052	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.016	-0.006	13.124	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	205	ASH	0	-0.056	-0.071	14.181	0.039	0.039	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.014	0.012	10.140	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.063	-0.029	12.873	0.107	0.107	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.033	-0.003	13.606	0.011	0.011	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.022	0.005	11.960	0.024	0.024	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.929	0.961	8.550	1.145	1.145	0.000	0.000	0.000	0.000
209	A	211	ASN	0	-0.001	0.015	6.759	-0.680	-0.680	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.016	0.013	6.335	0.753	0.753	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.023	-0.023	5.435	-0.780	-0.780	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.028	-0.010	7.179	0.273	0.273	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.029	0.013	8.946	0.171	0.171	0.000	0.000	0.000	0.000
214	A	216	TYR	0	0.010	0.003	10.876	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.036	-0.014	13.982	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.027	-0.003	15.659	0.067	0.067	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.019	0.015	14.733	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.000	0.000	18.718	0.046	0.046	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.014	-0.016	20.765	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.032	0.032	23.447	0.024	0.024	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.770	-0.873	22.667	0.023	0.023	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.799	-0.874	17.409	0.113	0.113	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.003	-0.003	16.327	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.037	0.002	10.861	-0.063	-0.063	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.013	0.006	14.328	0.091	0.091	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.029	-0.008	7.844	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.859	0.939	11.863	0.202	0.202	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.031	0.032	12.663	-0.143	-0.143	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.018	0.004	14.645	0.098	0.098	0.000	0.000	0.000	0.000
230	A	232	LYS	1	1.018	1.003	18.302	0.076	0.076	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.021	-0.006	20.704	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.866	0.926	18.269	0.351	0.351	0.000	0.000	0.000	0.000
233	A	235	ALA	0	-0.006	0.004	14.580	0.006	0.006	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.808	-0.885	11.550	-0.511	-0.511	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.056	-0.046	8.501	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.837	0.905	6.526	1.026	1.026	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.021	0.009	2.866	0.117	0.765	0.050	-0.265	-0.433	0.001
238	A	240	ILE	0	0.031	0.012	2.442	-0.235	0.996	0.196	-0.567	-0.860	-0.002
239	A	241	SER	0	0.040	0.024	2.443	-0.116	1.552	6.114	-3.688	-4.093	-0.031
240	A	242	ILE	0	-0.035	-0.010	3.334	-0.357	-0.399	0.053	0.052	-0.063	0.000
241	A	243	LEU	0	0.017	0.003	4.845	0.396	0.396	0.000	0.000	0.000	0.000
242	A	244	HIS	1	0.844	0.906	8.538	-0.501	-0.501	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.040	-0.011	10.110	-0.219	-0.219	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.865	-0.923	13.834	0.227	0.227	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.023	-0.037	12.667	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.036	0.019	18.145	0.021	0.021	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.023	-0.031	21.512	0.016	0.016	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.061	0.046	21.384	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	251	HIS	0	-0.086	-0.057	21.145	0.022	0.022	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.081	0.044	17.951	0.023	0.023	0.000	0.000	0.000	0.000
251	A	253	MET	0	-0.010	0.015	10.126	-0.078	-0.078	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.032	-0.027	13.875	0.130	0.130	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.023	0.021	9.050	-0.072	-0.072	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.047	0.043	13.077	0.044	0.044	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.040	-0.036	16.102	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.882	-0.933	17.620	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.008	0.002	14.620	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	260	MET	0	-0.058	-0.015	15.613	0.040	0.040	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.029	0.021	13.254	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.037	-0.025	8.510	-0.181	-0.181	0.000	0.000	0.000	0.000
261	A	263	TYR	0	0.030	0.004	7.299	0.231	0.231	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.032	-0.022	2.393	1.125	2.396	2.406	-1.522	-2.155	-0.009
263	A	265	VAL	0	0.009	0.011	2.129	-7.303	-7.402	3.972	-2.018	-1.856	-0.025
264	A	266	THR	0	0.027	-0.041	1.750	-14.089	-23.400	22.500	-8.192	-4.996	0.023
265	A	267	VAL	0	-0.023	-0.013	4.256	-3.085	-2.747	0.006	-0.145	-0.199	0.001
266	A	268	ASP	-1	-0.824	-0.904	7.199	1.452	1.452	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.848	-0.895	8.771	0.098	0.098	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.024	-0.010	11.960	-0.108	-0.108	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.985	0.994	13.703	-0.225	-0.225	0.000	0.000	0.000	0.000
270	A	272	MET	0	-0.064	-0.011	16.869	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	273	ASN	0	-0.004	-0.014	19.257	0.004	0.004	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.041	0.014	22.962	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.078	-0.028	19.091	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.025	-0.016	22.382	0.023	0.023	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.062	-0.051	20.191	0.012	0.012	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.058	0.010	18.491	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.039	-0.017	12.812	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.827	0.902	14.889	-0.219	-0.219	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.009	0.013	12.250	0.016	0.016	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.876	0.941	15.435	-0.103	-0.103	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.035	-0.026	17.900	-0.037	-0.037	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.783	-0.848	20.290	0.037	0.037	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.971	0.971	23.137	-0.074	-0.074	0.000	0.000	0.000	0.000
284	A	286	SER	0	-0.112	-0.069	24.928	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.007	-0.005	20.667	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.000	0.012	19.248	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.073	0.004	17.703	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	290	VAL	0	-0.002	0.013	12.892	0.046	0.046	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.023	-0.009	10.556	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.029	-0.022	10.084	0.061	0.061	0.000	0.000	0.000	0.000
291	A	293	GLY	0	0.080	0.050	7.509	-0.194	-0.194	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.065	-0.028	5.979	0.540	0.540	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.891	0.947	3.248	-9.852	-9.033	0.038	-0.404	-0.452	0.003
294	A	296	TYR	0	0.024	-0.001	7.601	0.516	0.516	0.000	0.000	0.000	0.000
295	A	297	SER	0	-0.046	-0.058	9.224	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	298	ASN	0	0.005	0.018	11.078	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.017	0.019	12.853	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	300	VAL	0	0.008	0.004	15.147	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.039	-0.012	17.108	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.973	0.988	20.895	-0.231	-0.231	0.000	0.000	0.000	0.000
301	A	303	ASN	0	0.017	0.007	24.404	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.007	0.008	20.997	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.014	0.012	24.232	0.013	0.013	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.933	0.972	23.168	-0.191	-0.191	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.048	0.027	20.847	0.019	0.019	0.000	0.000	0.000	0.000
306	A	308	ILE	0	0.035	0.013	17.364	0.057	0.057	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.038	-0.021	18.260	-0.058	-0.058	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.018	0.013	15.988	0.039	0.039	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.875	-0.951	18.834	0.177	0.177	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.019	-0.050	20.072	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.087	-0.041	21.896	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	314	TYR	0	-0.004	0.015	22.397	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.946	-0.976	24.478	0.022	0.022	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.935	0.964	27.162	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.940	0.969	25.205	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.937	-0.971	29.472	0.004	0.004	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.030	0.006	28.114	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	320	SER	0	-0.031	-0.022	28.279	0.009	0.009	0.000	0.000	0.000	0.000
319	A	321	ASN	0	-0.062	-0.015	22.729	0.003	0.003	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.024	-0.019	22.429	0.014	0.014	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.051	-0.002	19.217	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.935	-0.970	17.689	0.253	0.253	0.000	0.000	0.000	0.000
323	A	325	TRP	0	-0.051	-0.032	14.682	0.034	0.034	0.000	0.000	0.000	0.000
324	A	326	SER	0	0.046	0.012	13.609	0.023	0.023	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.909	-0.961	9.821	1.790	1.790	0.000	0.000	0.000	0.000
326	A	328	ILE	0	0.036	0.027	10.479	0.265	0.265	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.038	-0.031	10.251	-0.112	-0.112	0.000	0.000	0.000	0.000
328	A	330	PHE	0	0.042	0.014	11.617	0.219	0.219	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.907	0.947	12.351	-1.182	-1.182	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.851	-0.901	13.731	0.893	0.893	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.012	0.001	14.819	0.018	0.018	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.007	-0.006	17.184	-0.059	-0.059	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.021	-0.009	20.569	0.000	0.000	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.911	-0.966	23.032	0.257	0.257	0.000	0.000	0.000	0.000
335	A	337	THR	0	0.000	0.008	26.058	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.919	0.956	27.230	-0.146	-0.146	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.018	0.016	26.642	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.063	-0.041	26.602	0.000	0.000	0.000	0.000	0.000	0.000
339	A	341	VAL	0	-0.010	0.005	21.808	0.011	0.011	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.018	-0.013	22.859	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.007	-0.003	19.841	0.036	0.036	0.000	0.000	0.000	0.000
342	A	344	ASN	0	0.016	-0.011	22.416	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.093	0.033	22.495	0.007	0.007	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.895	-0.943	23.386	0.120	0.120	0.000	0.000	0.000	0.000
345	A	347	ASN	0	-0.005	0.013	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.059	0.042	22.151	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.897	0.950	23.811	-0.106	-0.106	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.964	0.979	23.613	-0.203	-0.203	0.000	0.000	0.000	0.000
349	A	351	PRO	0	0.041	0.022	23.410	0.005	0.005	0.000	0.000	0.000	0.000
350	A	352	ILE	0	0.001	0.020	17.788	0.020	0.020	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.910	-0.959	18.601	0.425	0.425	0.000	0.000	0.000	0.000
352	A	354	VAL	0	-0.021	-0.006	15.936	0.078	0.078	0.000	0.000	0.000	0.000
353	A	355	THR	0	-0.021	-0.005	15.258	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	356	MET	0	-0.019	-0.007	15.920	0.101	0.101	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.941	0.962	14.952	-1.130	-1.130	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.036	-0.042	17.273	0.006	0.006	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.024	0.015	17.739	0.024	0.024	0.000	0.000	0.000	0.000
358	A	360	LYS	1	0.936	0.970	20.106	-0.447	-0.447	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.018	0.002	22.210	0.003	0.003	0.000	0.000	0.000	0.000
360	A	362	THR	0	0.012	0.020	25.190	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	363	SER	0	0.046	0.009	28.714	0.008	0.008	0.000	0.000	0.000	0.000
362	A	364	ASP	-1	-0.879	-0.928	31.638	0.194	0.194	0.000	0.000	0.000	0.000
363	A	365	SER	0	-0.030	-0.021	27.707	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	366	THR	0	-0.039	-0.013	29.218	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	367	TRP	0	0.029	0.006	22.192	0.026	0.026	0.000	0.000	0.000	0.000
366	A	368	GLN	0	-0.026	-0.020	26.645	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	369	ILE	0	0.022	0.011	25.070	0.014	0.014	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.946	0.978	25.904	-0.192	-0.192	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.020	-0.004	25.519	0.015	0.015	0.000	0.000	0.000	0.000
370	A	372	VAL	0	0.029	0.005	20.589	0.011	0.011	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.002	0.017	22.516	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	374	VAL	0	0.009	-0.001	20.850	0.050	0.050	0.000	0.000	0.000	0.000
373	A	375	LYS	1	0.953	0.979	19.922	-0.535	-0.535	0.000	0.000	0.000	0.000
374	A	376	LYS	1	0.994	1.000	20.271	-0.364	-0.364	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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