FMO DATABASE

FMODB ID: JL4N9

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	OptAll
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	-5948027.324899
FMO2-HF: Nuclear repulsion	5807180.287661
FMO2-HF: Total energy	-140847.037238
FMO2-MP2: Total energy	-141258.544469

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.
-33.923	-34.989	36.436	-19.195	-16.172	-0.054

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 : 0.042

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	-0.049	-0.048	2.872	-5.848	-2.912	0.218	-1.847	-1.307	-0.008
4	A	4	ARG	1	0.794	0.880	4.832	3.949	4.068	-0.001	-0.009	-0.108	0.000
5	A	5	THR	0	0.026	0.018	6.698	-0.374	-0.374	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.049	-0.022	7.551	0.233	0.233	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.020	-0.012	9.573	0.205	0.205	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.725	-0.814	12.285	-0.314	-0.314	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.023	-0.001	14.303	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.919	0.945	17.144	0.493	0.493	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.003	0.000	20.867	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.004	0.020	22.930	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	0.016	25.744	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.001	-0.014	29.490	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.055	0.019	31.056	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.002	-0.007	33.717	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.041	-0.025	34.301	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.009	0.023	35.353	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.956	0.951	37.160	0.106	0.106	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.012	0.027	37.689	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.711	-0.831	39.634	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.101	-0.065	42.587	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.057	-0.023	43.566	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.026	-0.024	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.055	0.036	37.155	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.045	0.032	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.026	0.014	36.637	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.024	-0.021	38.728	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.027	0.004	32.397	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.016	-0.002	31.800	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.953	0.975	35.025	0.132	0.132	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.007	0.003	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.017	-0.019	29.202	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.020	-0.016	32.523	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.035	-0.011	34.768	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.786	-0.885	31.872	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.003	-0.012	26.997	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.017	-0.009	25.395	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.805	0.903	26.467	0.236	0.236	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.001	-0.012	26.817	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.024	0.011	28.629	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.840	0.895	30.264	0.150	0.150	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.024	-0.002	31.036	0.011	0.011	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.012	-0.042	33.004	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.024	-0.006	35.780	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.035	-0.020	38.605	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.007	0.012	42.083	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.006	-0.013	40.825	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.010	0.003	36.418	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.004	-0.014	35.738	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.035	0.022	34.173	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.006	0.008	34.946	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.008	-0.015	33.996	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.009	0.007	35.203	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.005	-0.009	31.605	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.011	0.014	29.952	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.032	-0.014	28.849	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.018	0.011	23.452	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.036	0.014	26.244	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.046	0.016	24.744	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.027	0.035	24.150	0.030	0.030	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.010	0.017	25.412	0.021	0.021	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.008	-0.020	23.956	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.015	0.003	25.196	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.015	-0.001	25.504	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.021	0.004	27.412	0.018	0.018	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.731	-0.825	28.649	-0.155	-0.155	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.973	0.970	29.121	0.119	0.119	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.025	0.025	31.329	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.044	-0.009	32.299	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.034	-0.023	31.065	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.019	0.012	28.744	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.860	0.906	30.685	0.088	0.088	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.042	0.040	31.480	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.012	0.000	33.432	0.012	0.012	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.018	0.013	36.336	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.032	-0.027	37.717	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.042	0.012	37.395	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.917	0.943	37.947	0.092	0.092	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.064	-0.036	38.297	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.028	-0.034	31.190	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.833	-0.896	34.548	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.044	-0.028	32.596	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.044	0.021	36.231	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.026	0.019	39.205	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.034	-0.016	41.833	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.074	-0.036	37.008	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.136	-0.020	31.389	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.066	0.005	35.648	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.037	-0.013	36.778	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.019	-0.003	35.918	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.775	-0.889	35.967	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	94	LYS	1	1.007	0.993	35.151	0.063	0.063	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.036	0.031	33.037	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.014	-0.006	30.805	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.821	0.924	28.253	0.194	0.194	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.061	0.022	30.681	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.804	-0.891	29.941	-0.217	-0.217	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.045	-0.038	25.968	0.012	0.012	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.042	-0.021	27.933	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.036	0.017	24.952	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.002	-0.003	24.966	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.006	0.011	22.104	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.005	-0.019	22.865	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.010	-0.001	22.759	0.011	0.011	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.026	-0.009	21.298	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.031	-0.010	20.097	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.025	-0.016	18.802	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.018	0.010	20.172	0.032	0.032	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.010	-0.010	19.843	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.034	-0.015	20.613	0.051	0.051	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.037	0.016	20.588	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.026	0.026	23.387	0.022	0.022	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.084	-0.045	25.208	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.038	0.017	26.230	0.019	0.019	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.055	-0.043	26.615	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.008	0.006	24.477	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.770	-0.872	27.156	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.032	0.002	29.149	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.032	-0.040	30.159	0.011	0.011	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.012	0.009	31.361	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.005	-0.012	32.265	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.022	-0.003	35.034	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.870	0.934	37.770	0.050	0.050	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.001	-0.002	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	GLN	0	-0.030	-0.019	40.583	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.760	-0.869	41.617	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.844	0.926	40.423	0.079	0.079	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.974	0.966	43.589	0.036	0.036	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.013	0.028	39.807	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.029	-0.039	36.538	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.029	-0.004	33.078	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.015	-0.017	28.927	0.007	0.007	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.807	-0.864	33.498	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.005	0.006	34.923	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.018	0.005	31.559	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.034	-0.008	33.454	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.786	-0.881	36.104	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.007	0.005	33.530	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.957	0.977	32.485	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.046	-0.024	34.442	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.839	0.901	38.152	0.044	0.044	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.894	0.955	34.881	0.018	0.018	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.062	-0.020	34.805	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.856	0.920	29.711	0.116	0.116	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.057	0.029	30.026	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.079	-0.030	31.498	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.018	-0.040	29.775	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.026	0.036	29.469	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.862	0.923	22.745	0.261	0.261	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.002	0.006	23.983	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.009	0.006	20.261	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.007	-0.006	21.034	0.021	0.021	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.006	0.008	17.641	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.041	0.017	19.509	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.887	0.940	19.381	0.609	0.609	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.001	0.021	18.570	0.030	0.030	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.853	0.909	15.155	1.018	1.018	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.026	0.003	13.355	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.034	0.030	15.433	0.105	0.105	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.025	-0.016	15.016	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.032	-0.014	16.079	0.082	0.082	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.016	-0.039	16.567	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.029	-0.009	18.868	0.053	0.053	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.015	0.011	20.692	0.021	0.021	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.024	0.023	21.655	0.006	0.006	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.024	-0.012	20.069	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.014	-0.005	24.040	0.017	0.017	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.023	-0.027	26.714	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.029	-0.002	25.105	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.019	0.018	27.110	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.015	0.040	25.254	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.016	0.011	20.612	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.035	-0.009	20.534	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.033	0.010	16.920	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.014	0.001	17.538	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.007	0.010	13.215	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.020	0.002	15.311	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.823	-0.883	16.636	-0.520	-0.520	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.045	0.025	15.418	0.070	0.070	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.827	-0.905	11.842	-1.974	-1.974	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.051	0.029	11.187	0.165	0.165	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.042	-0.015	10.711	0.327	0.327	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.014	0.000	10.316	-0.407	-0.407	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.013	0.031	11.750	0.155	0.155	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.027	-0.022	10.073	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.855	0.910	14.571	0.220	0.220	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.020	0.003	16.410	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.010	0.004	18.060	0.047	0.047	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.024	-0.008	17.678	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.856	0.925	21.479	0.033	0.033	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.024	-0.009	24.784	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.004	0.000	26.742	0.016	0.016	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.054	0.031	27.118	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.037	0.008	28.181	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.010	0.022	28.670	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.777	0.867	26.224	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.030	-0.021	25.433	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.010	-0.008	24.467	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.742	-0.827	18.899	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.008	0.006	18.152	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.007	-0.014	13.403	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	205	ASH	0	-0.036	-0.063	14.462	0.031	0.031	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.011	0.006	10.418	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.037	-0.011	13.071	0.093	0.093	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.042	0.008	13.911	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.065	-0.029	12.260	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.866	0.928	8.635	1.356	1.356	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.031	0.037	6.918	-0.681	-0.681	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.025	0.009	6.667	0.811	0.811	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.021	-0.025	5.826	-0.647	-0.647	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.028	-0.014	7.542	0.271	0.271	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.031	0.028	9.087	0.186	0.186	0.000	0.000	0.000	0.000
214	A	216	TYR	0	0.015	0.019	10.994	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.023	-0.015	14.058	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.036	-0.011	15.752	0.061	0.061	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.012	0.007	14.859	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.022	0.024	18.888	0.047	0.047	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.004	-0.009	20.946	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.041	0.039	23.568	0.024	0.024	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.771	-0.871	22.701	0.008	0.008	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.742	-0.811	17.245	0.094	0.094	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.003	-0.002	16.448	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.038	0.006	10.921	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.015	0.001	14.124	0.099	0.099	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.007	0.010	7.531	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.823	0.905	11.697	0.295	0.295	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.014	0.015	12.792	-0.163	-0.163	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.021	-0.049	14.786	0.082	0.082	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.952	0.963	18.419	0.091	0.091	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.020	0.017	20.913	0.012	0.012	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.784	0.880	18.557	0.433	0.433	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.004	0.009	15.318	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.753	-0.829	11.995	-0.653	-0.653	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.064	-0.042	8.605	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.852	0.899	6.702	1.175	1.175	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.002	0.017	3.197	0.396	0.938	0.012	-0.171	-0.382	0.000
238	A	240	ILE	0	0.006	0.000	2.529	0.190	1.482	0.120	-0.595	-0.817	-0.001
239	A	241	SER	0	0.038	0.023	2.483	-1.619	0.986	3.611	-2.989	-3.227	-0.028
240	A	242	ILE	0	-0.030	-0.013	3.508	-0.246	-0.235	0.026	0.016	-0.054	0.000
241	A	243	LEU	0	0.009	0.002	4.658	0.339	0.450	-0.001	-0.016	-0.094	0.000
242	A	244	HIS	1	0.829	0.895	8.310	-0.775	-0.775	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.028	-0.017	10.099	-0.235	-0.235	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.822	-0.897	13.805	0.284	0.284	0.000	0.000	0.000	0.000
245	A	247	PHE	0	0.000	-0.015	12.739	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.037	0.016	18.294	0.023	0.023	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.017	-0.023	21.664	0.016	0.016	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.051	0.040	21.375	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	251	HIS	0	-0.066	-0.028	20.735	0.024	0.024	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.088	0.046	17.765	0.026	0.026	0.000	0.000	0.000	0.000
251	A	253	MET	0	-0.041	-0.010	10.400	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.045	-0.055	13.481	0.120	0.120	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.008	0.011	8.974	-0.078	-0.078	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.055	0.034	12.956	0.054	0.054	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.065	-0.042	16.064	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.789	-0.844	17.471	-0.151	-0.151	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.029	0.009	14.680	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	260	MET	0	-0.047	-0.002	15.295	0.039	0.039	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.028	0.025	13.325	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.045	-0.031	8.299	-0.208	-0.208	0.000	0.000	0.000	0.000
261	A	263	TYR	0	-0.011	-0.036	7.177	0.317	0.317	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.019	-0.004	2.425	-0.068	2.066	2.127	-1.810	-2.451	-0.005
263	A	265	VAL	0	-0.003	0.013	1.974	-9.067	-11.237	7.688	-3.208	-2.309	-0.032
264	A	266	THR	0	0.030	-0.038	1.757	-12.845	-22.529	22.600	-8.112	-4.804	0.017
265	A	267	VAL	0	-0.035	-0.020	4.095	-3.491	-3.141	0.012	-0.132	-0.230	0.001
266	A	268	ASP	-1	-0.804	-0.899	7.038	1.578	1.578	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.789	-0.884	9.024	0.139	0.139	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.025	0.006	11.693	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.848	0.920	13.492	-0.293	-0.293	0.000	0.000	0.000	0.000
270	A	272	MET	0	-0.059	-0.019	16.680	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.030	0.010	19.309	0.015	0.015	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.028	0.014	23.062	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.070	-0.031	19.162	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.027	-0.039	22.453	0.023	0.023	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.082	-0.061	19.780	0.010	0.010	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.054	0.016	18.288	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.036	-0.013	12.713	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.819	0.883	14.514	-0.167	-0.167	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.011	0.018	11.828	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.810	0.899	15.162	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.010	-0.035	17.636	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.743	-0.837	20.105	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.908	0.930	23.116	-0.077	-0.077	0.000	0.000	0.000	0.000
284	A	286	SER	0	-0.071	-0.037	24.843	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.037	-0.028	20.593	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.003	0.011	19.278	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.077	0.023	17.655	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.024	0.018	12.777	0.053	0.053	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.037	-0.019	10.509	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	292	ASN	0	0.004	-0.011	10.093	0.080	0.080	0.000	0.000	0.000	0.000
291	A	293	GLY	0	0.033	0.024	7.074	-0.308	-0.308	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.051	-0.027	5.601	0.259	0.259	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.852	0.918	3.245	-8.727	-8.039	0.024	-0.322	-0.389	0.002
294	A	296	TYR	0	0.026	0.007	7.188	0.657	0.657	0.000	0.000	0.000	0.000
295	A	297	SER	0	-0.023	-0.039	8.914	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ASN	0	-0.015	-0.004	10.870	-0.149	-0.149	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.001	0.017	12.585	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	300	VAL	0	0.010	0.006	15.108	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.037	-0.005	17.582	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.859	0.910	20.763	-0.283	-0.283	0.000	0.000	0.000	0.000
301	A	303	ASN	0	0.020	-0.014	24.230	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.019	0.013	20.719	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.038	0.020	24.021	0.016	0.016	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.939	0.976	22.619	-0.196	-0.196	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.048	0.027	20.496	0.018	0.018	0.000	0.000	0.000	0.000
306	A	308	ILE	0	0.025	0.004	16.603	0.065	0.065	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.027	-0.014	17.668	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.019	0.010	15.437	0.043	0.043	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.851	-0.922	18.196	0.164	0.164	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.001	-0.032	19.938	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.065	-0.039	21.660	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.015	0.031	22.177	0.003	0.003	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.835	-0.906	23.884	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.937	0.966	26.680	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.787	0.878	24.121	0.025	0.025	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.924	-0.956	29.244	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.010	-0.007	28.414	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	320	SER	0	-0.019	-0.013	28.233	0.009	0.009	0.000	0.000	0.000	0.000
319	A	321	ASN	0	-0.035	-0.019	21.610	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.027	-0.026	22.117	0.020	0.020	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.050	0.000	18.778	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.916	-0.962	17.100	0.195	0.195	0.000	0.000	0.000	0.000
323	A	325	TRP	0	-0.069	-0.033	14.358	0.023	0.023	0.000	0.000	0.000	0.000
324	A	326	SER	0	0.059	0.022	13.190	0.034	0.034	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.828	-0.918	8.577	2.245	2.245	0.000	0.000	0.000	0.000
326	A	328	ILE	0	0.022	0.029	9.879	0.263	0.263	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.039	-0.032	9.984	-0.105	-0.105	0.000	0.000	0.000	0.000
328	A	330	PHE	0	0.037	0.011	11.200	0.250	0.250	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.839	0.892	12.486	-1.234	-1.234	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.790	-0.868	13.787	1.071	1.071	0.000	0.000	0.000	0.000
331	A	333	VAL	0	0.007	0.021	14.557	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	THR	0	0.006	-0.008	17.060	-0.065	-0.065	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.033	-0.015	20.490	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.806	-0.893	23.011	0.290	0.290	0.000	0.000	0.000	0.000
335	A	337	THR	0	-0.012	0.002	25.864	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.840	0.893	26.771	-0.166	-0.166	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.027	0.016	26.217	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.057	-0.035	26.174	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	VAL	0	0.002	0.011	21.176	0.006	0.006	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.037	-0.027	22.082	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.004	0.003	19.153	0.030	0.030	0.000	0.000	0.000	0.000
342	A	344	ASN	0	-0.022	-0.045	21.819	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.094	0.041	21.918	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.737	-0.851	22.761	0.096	0.096	0.000	0.000	0.000	0.000
345	A	347	ASN	0	-0.033	-0.004	24.213	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.081	0.050	21.821	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.868	0.935	23.453	-0.083	-0.083	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.967	0.979	23.011	-0.190	-0.190	0.000	0.000	0.000	0.000
349	A	351	PRO	0	0.036	0.032	23.598	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	352	ILE	0	0.006	0.022	17.467	0.013	0.013	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.831	-0.890	18.271	0.457	0.457	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.005	0.008	15.874	0.078	0.078	0.000	0.000	0.000	0.000
353	A	355	THR	0	-0.049	-0.024	15.134	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	356	MET	0	-0.017	-0.008	15.463	0.112	0.112	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.960	0.982	14.320	-1.300	-1.300	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.001	-0.025	17.284	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	359	VAL	0	-0.001	0.014	17.365	0.021	0.021	0.000	0.000	0.000	0.000
358	A	360	LYS	1	0.889	0.939	19.830	-0.544	-0.544	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.013	0.002	22.201	0.011	0.011	0.000	0.000	0.000	0.000
360	A	362	THR	0	0.032	0.020	25.387	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	363	SER	0	0.052	0.021	29.018	0.006	0.006	0.000	0.000	0.000	0.000
362	A	364	ASP	-1	-0.799	-0.865	31.583	0.204	0.204	0.000	0.000	0.000	0.000
363	A	365	SER	0	-0.040	-0.018	27.297	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	366	THR	0	-0.059	-0.030	28.346	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	367	TRP	0	0.026	0.008	21.855	0.035	0.035	0.000	0.000	0.000	0.000
366	A	368	GLN	0	-0.014	-0.008	26.015	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	369	ILE	0	0.033	0.015	24.719	0.021	0.021	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.884	0.942	25.538	-0.175	-0.175	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.041	-0.035	24.733	0.011	0.011	0.000	0.000	0.000	0.000
370	A	372	VAL	0	-0.004	0.000	20.195	0.010	0.010	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.009	0.001	21.840	-0.031	-0.031	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.002	-0.009	20.094	0.053	0.053	0.000	0.000	0.000	0.000
373	A	375	LYS	1	0.920	0.946	19.562	-0.525	-0.525	0.000	0.000	0.000	0.000
374	A	376	LYS	1	0.962	0.987	20.030	-0.418	-0.418	0.000	0.000	0.000	0.000

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