FMO DATABASE

FMODB ID: 1NNLZ

Calculation Name: 1B8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8X

Chain ID: A

ChEMBL ID:

UniProt ID: P08515

Base Structure: X-ray

Registration Date: 2023-09-21

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	260
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3431000.285207
FMO2-HF: Nuclear repulsion	3325352.585242
FMO2-HF: Total energy	-105647.699965
FMO2-MP2: Total energy	-105950.652695

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.
-28.388	-27.379	14.448	-8.806	-6.653	-0.063

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 : -0.030 / q_NPA : -0.031

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	ILE	0	-0.006	0.014	2.848	0.363	2.750	0.258	-1.123	-1.522	0.004
4	A	4	LEU	0	-0.019	-0.004	5.649	0.288	0.288	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.019	0.007	8.986	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.001	-0.021	11.635	0.134	0.134	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.057	0.024	14.880	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.860	0.923	16.246	0.280	0.280	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.006	-0.014	17.763	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.844	0.940	18.636	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.003	-0.006	19.832	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.017	-0.024	20.601	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.021	14.424	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.058	0.055	16.367	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.015	-0.007	17.624	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.058	-0.045	13.921	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.821	0.877	13.085	0.290	0.290	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.022	0.001	14.164	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	-0.003	14.651	0.045	0.045	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	-0.006	8.798	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.790	-0.864	12.026	0.647	0.647	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.029	-0.028	13.959	0.045	0.045	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.029	-0.016	12.668	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.910	-0.939	12.566	0.706	0.706	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.870	-0.925	7.505	0.910	0.910	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.859	0.923	5.542	-1.996	-1.996	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.014	-0.006	4.292	1.093	1.314	-0.001	-0.054	-0.167	0.000
28	A	28	GLU	-1	-0.862	-0.916	1.728	-26.516	-28.852	14.133	-7.212	-4.586	-0.064
29	A	29	GLU	-1	-0.819	-0.896	5.067	-0.770	-0.772	-0.001	-0.001	0.004	0.000
30	A	30	HIS	0	-0.040	-0.017	6.026	0.374	0.374	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.039	-0.027	9.932	0.118	0.118	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.040	-0.010	12.750	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.762	-0.892	16.695	-0.214	-0.214	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.825	0.907	19.957	0.167	0.167	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.923	-0.961	22.858	-0.244	-0.244	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.793	-0.872	17.506	-0.497	-0.497	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.004	-0.019	20.066	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.893	-0.947	22.137	-0.387	-0.387	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.890	0.948	15.105	0.596	0.596	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.026	-0.008	15.327	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.887	0.933	18.904	0.373	0.373	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.013	-0.013	20.503	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.931	0.968	11.552	1.114	1.114	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.860	0.961	15.836	0.380	0.380	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.033	0.002	17.223	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.853	-0.913	16.038	-0.613	-0.613	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.061	-0.047	10.742	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.022	0.006	12.210	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.018	-0.011	12.698	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.889	-0.949	15.262	-0.425	-0.425	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.015	-0.004	17.816	0.069	0.069	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.012	0.009	17.865	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.054	-0.043	17.752	0.068	0.068	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.008	0.027	15.811	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.018	-0.013	14.633	0.064	0.064	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.014	-0.019	9.858	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.035	-0.049	7.302	0.104	0.104	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.018	-0.005	5.626	0.330	0.330	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.744	-0.827	4.515	-2.458	-2.443	-0.001	-0.024	0.010	0.000
60	A	60	GLY	0	0.037	0.027	3.135	-2.938	-2.266	0.061	-0.391	-0.343	-0.003
61	A	61	ASP	-1	-0.875	-0.910	5.109	-0.440	-0.388	-0.001	-0.001	-0.049	0.000
62	A	62	VAL	0	-0.032	-0.032	8.567	0.085	0.085	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.849	0.917	8.541	1.125	1.125	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.037	0.029	11.336	0.187	0.187	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.022	-0.046	13.294	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.067	0.041	16.027	0.059	0.059	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.016	-0.010	17.907	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.037	0.016	18.036	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.008	0.011	17.706	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.025	0.023	12.359	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.008	0.000	14.273	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.808	0.870	16.267	0.164	0.164	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.024	-0.031	8.300	0.120	0.120	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.018	0.010	10.679	0.037	0.037	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.017	0.009	13.088	0.097	0.097	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.886	-0.942	16.379	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.868	0.932	7.163	0.300	0.300	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.772	0.877	11.014	-0.306	-0.306	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.012	-0.009	15.973	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.012	0.011	17.626	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.044	-0.006	19.299	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.045	0.023	21.775	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.006	0.008	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.037	-0.012	26.362	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.032	-0.010	28.875	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.953	0.982	29.958	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.762	-0.877	27.618	0.048	0.048	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.830	0.907	21.114	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.004	0.022	27.238	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.801	-0.876	30.051	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.022	0.010	23.713	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.010	-0.029	26.523	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.046	-0.001	27.435	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	-0.006	28.156	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.752	-0.846	23.513	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.002	0.000	26.767	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.021	0.006	29.539	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.028	-0.008	26.289	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.029	-0.019	24.335	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.802	-0.881	28.393	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.002	-0.001	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.793	0.887	24.054	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.038	-0.006	24.476	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.039	0.008	29.891	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.025	0.013	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.015	-0.008	27.927	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.782	0.869	29.952	0.089	0.089	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.011	0.008	32.920	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.039	-0.026	31.110	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.008	-0.007	26.345	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.022	0.002	33.389	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.826	0.889	37.177	0.090	0.090	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.757	-0.854	39.929	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.020	0.013	35.680	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.862	-0.958	38.933	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.040	-0.007	41.510	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.043	0.016	39.703	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.841	0.915	38.199	0.054	0.054	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.018	-0.020	40.115	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.857	-0.920	42.273	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.011	0.013	34.151	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.016	-0.028	38.301	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.077	-0.045	40.674	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.821	0.894	39.715	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.004	0.013	35.084	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.023	-0.001	38.372	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.829	-0.894	40.846	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.003	-0.005	35.750	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.000	0.004	34.325	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.904	0.941	36.969	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.044	-0.015	36.516	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.024	0.005	30.665	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.757	-0.872	34.970	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.864	-0.923	37.521	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.757	0.853	31.543	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.031	0.008	31.217	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	CYM	-1	-0.870	-0.843	35.083	0.033	0.033	0.000	0.000	0.000	0.000
138	A	138	HIS	1	0.794	0.862	38.079	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.892	0.963	32.451	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.042	-0.015	29.450	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.001	-0.005	26.519	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.008	-0.005	27.124	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.056	-0.039	27.274	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.016	0.020	29.359	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.859	-0.926	29.508	0.088	0.088	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.020	0.001	24.230	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.002	0.011	21.530	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.017	-0.033	21.663	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.072	0.001	18.820	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.013	-0.022	20.542	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.738	-0.850	23.407	0.052	0.052	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.059	0.016	18.947	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.023	0.006	21.562	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.010	0.004	23.533	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.044	-0.054	23.155	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.816	-0.909	22.606	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.017	-0.012	24.708	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.004	-0.010	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.835	-0.922	26.097	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.020	-0.020	26.536	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.004	-0.003	29.125	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.000	-0.001	31.761	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.030	-0.006	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.061	0.008	33.103	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.810	-0.928	35.406	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.034	-0.005	36.364	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.059	-0.014	37.421	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.090	-0.042	37.890	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.008	-0.011	33.808	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.881	-0.936	38.033	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.062	-0.030	41.063	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.039	-0.015	37.943	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.078	0.036	37.739	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.835	0.843	36.346	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.020	0.011	32.662	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.028	-0.001	32.927	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.101	-0.064	33.287	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.025	-0.001	26.538	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.845	0.917	27.545	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.994	0.999	28.086	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.835	0.906	28.676	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.010	0.012	23.273	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.813	-0.892	24.191	0.061	0.061	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.049	-0.014	25.154	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.017	0.013	21.165	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.018	0.001	21.779	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.007	-0.015	16.757	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.030	-0.009	18.173	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.808	-0.898	20.214	0.144	0.144	0.000	0.000	0.000	0.000
190	A	190	LYN	0	-0.009	0.009	18.128	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.014	0.013	14.440	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.012	-0.016	17.878	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.744	0.860	20.753	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.019	-0.006	16.721	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.006	-0.022	15.878	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.845	0.912	11.222	-0.529	-0.529	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.026	0.038	15.039	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.003	0.013	15.090	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.000	-0.007	19.094	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.039	-0.008	22.595	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.014	0.008	22.464	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.031	0.001	23.372	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.041	-0.017	25.018	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.054	0.019	24.423	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.006	-0.006	20.772	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.020	-0.018	27.102	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.030	0.003	28.932	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.019	-0.020	30.776	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.009	0.003	31.765	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.044	0.010	29.333	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.049	0.013	27.762	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.003	0.008	29.256	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.853	-0.931	26.806	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.016	-0.012	27.201	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.022	0.026	28.380	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.000	0.009	30.514	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.869	0.927	34.350	0.039	0.039	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.017	-0.049	36.668	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.853	-0.885	38.251	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.033	-0.015	35.958	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.046	0.002	40.009	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.003	0.035	43.554	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.939	0.949	45.736	0.023	0.023	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.012	-0.007	48.439	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.046	0.009	49.112	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.909	0.978	50.425	0.031	0.031	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.954	0.967	52.350	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.052	0.037	56.577	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.006	-0.008	55.171	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.032	0.013	51.910	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.031	0.040	52.281	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.039	-0.028	52.057	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.916	0.947	48.577	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.010	0.009	52.024	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.019	0.012	49.449	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	TYR	0	0.017	0.007	46.918	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.001	-0.008	42.533	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.017	0.025	42.246	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.015	-0.010	37.794	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.052	0.040	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.010	-0.031	41.327	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.000	-0.001	40.713	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.069	-0.033	45.894	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.082	0.042	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.020	-0.003	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.033	-0.008	52.014	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.019	0.002	53.036	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.021	0.003	54.529	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.019	-0.015	58.401	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.025	-0.010	59.490	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.010	0.025	58.932	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.028	0.006	60.392	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.019	-0.001	61.296	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.008	0.005	63.904	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.005	0.014	65.352	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.034	-0.033	66.358	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.037	0.001	68.303	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.033	-0.006	62.411	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.054	0.022	67.275	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.030	0.000	67.282	0.000	0.000	0.000	0.000	0.000	0.000

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