FMO DATABASE

FMODB ID: K3L63

Calculation Name: 1SR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SR8

Chain ID: A

ChEMBL ID:

UniProt ID: O29535

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3799220.066051
FMO2-HF: Nuclear repulsion	3691608.209412
FMO2-HF: Total energy	-107611.856638
FMO2-MP2: Total energy	-107932.708011

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-11.203	-11.333	16.34	-5.354	-10.856	0.015

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.029

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	0.023	-0.005	2.269	0.014	1.962	4.053	-2.044	-3.957	0.000
4	A	4	ASP	-1	-0.775	-0.854	5.504	-0.710	-0.710	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.000	-0.001	9.305	0.042	0.042	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.008	0.006	10.956	0.086	0.086	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.834	-0.921	12.778	0.202	0.202	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.036	-0.025	8.362	0.152	0.152	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.021	0.042	7.163	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.939	0.964	2.608	-14.318	-16.901	12.290	-3.263	-6.444	0.015
11	A	11	TYR	0	-0.018	-0.020	4.664	-0.381	-0.263	-0.001	-0.010	-0.107	0.000
12	A	12	PRO	0	0.035	0.020	4.990	0.387	0.540	-0.001	-0.004	-0.148	0.000
13	A	13	GLU	-1	-0.860	-0.943	4.499	2.810	3.044	-0.001	-0.033	-0.200	0.000
14	A	14	LYS	1	0.913	0.969	6.468	-1.289	-1.289	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.073	-0.061	9.300	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.016	0.004	4.971	-0.213	-0.213	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.878	0.951	9.114	-0.187	-0.187	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.644	-0.846	11.541	-0.446	-0.446	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.833	0.925	9.931	0.389	0.389	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.789	-0.881	12.302	-0.779	-0.779	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.003	0.004	9.683	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.925	-0.964	6.850	-3.552	-3.552	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.958	0.991	9.489	0.716	0.716	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.814	0.898	12.967	0.536	0.536	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.034	0.037	8.592	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.948	0.974	9.084	2.109	2.109	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.023	-0.029	11.714	0.124	0.124	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.013	-0.008	14.223	0.092	0.092	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.001	-0.021	15.600	0.103	0.103	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.046	-0.014	14.817	0.095	0.095	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	0.010	13.095	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.007	9.038	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.029	-0.033	12.398	0.134	0.134	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.791	-0.882	13.800	0.597	0.597	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.853	-0.911	14.980	0.178	0.178	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.060	0.035	16.018	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.092	-0.075	12.619	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.014	0.026	16.571	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.936	0.960	17.591	0.133	0.133	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.812	0.902	13.642	0.283	0.283	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.016	0.005	20.252	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.008	0.009	22.674	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.034	-0.013	24.524	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.063	0.038	27.030	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.020	0.010	28.894	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.049	0.005	24.390	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.008	-0.007	27.438	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.020	-0.008	30.272	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.018	-0.023	28.684	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.020	0.017	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.032	0.009	30.791	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	-0.011	33.776	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.010	-0.003	30.290	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.020	0.006	33.441	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.004	0.004	34.948	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.002	-0.008	36.130	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.017	0.014	34.488	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.051	-0.025	36.618	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.035	-0.014	39.135	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.815	0.908	37.366	0.189	0.189	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.834	-0.911	36.619	-0.197	-0.197	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.828	0.913	35.808	0.177	0.177	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.008	-0.007	33.530	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.793	-0.874	33.396	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.857	0.917	26.887	0.269	0.269	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.003	0.029	29.259	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.855	0.918	22.238	0.412	0.412	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.016	0.005	25.124	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.000	-0.021	22.720	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.047	-0.060	20.043	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.014	-0.015	21.414	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.089	-0.050	16.713	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.017	0.023	16.444	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.038	-0.006	14.740	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.836	-0.920	17.516	-0.398	-0.398	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.046	-0.023	19.756	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.909	-0.948	22.036	-0.352	-0.352	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.050	-0.034	24.561	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.839	-0.907	27.483	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.086	-0.058	30.271	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.893	-0.943	33.679	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.029	-0.029	37.165	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.868	-0.938	38.820	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.869	0.928	42.017	0.112	0.112	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.049	0.029	41.964	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.007	0.005	42.087	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.014	36.866	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.886	0.946	38.135	0.107	0.107	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.012	0.001	31.580	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.909	0.961	33.357	0.110	0.110	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.785	0.893	28.448	0.092	0.092	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.031	0.022	23.713	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.023	-0.066	26.265	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.026	-0.004	23.341	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.802	-0.911	21.875	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.047	-0.016	24.120	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.889	-0.954	25.515	0.061	0.061	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.024	-0.022	28.049	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.752	-0.820	28.656	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.005	-0.009	30.719	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.030	-0.012	32.222	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.040	0.017	30.219	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.012	-0.001	31.919	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.001	33.939	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.005	-0.006	34.943	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.025	-0.029	34.121	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.737	-0.855	36.920	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.062	-0.022	37.341	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.810	-0.877	39.420	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.013	0.020	40.837	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.081	-0.041	43.012	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.853	-0.936	45.498	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.030	-0.009	46.352	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.038	0.018	42.916	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.020	-0.016	40.366	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.053	-0.012	35.818	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.013	-0.001	39.231	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.009	0.001	35.505	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.041	0.020	41.145	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.912	0.933	43.457	0.084	0.084	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.077	0.041	42.197	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.039	-0.011	38.415	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.008	0.022	40.228	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.008	-0.019	41.277	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.902	0.935	38.538	0.046	0.046	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.034	-0.014	42.751	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.039	0.025	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.902	-0.937	41.072	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.819	0.905	39.825	0.079	0.079	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.010	0.010	37.672	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.006	-0.002	33.348	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.044	-0.021	30.007	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	1.049	1.005	26.037	0.149	0.149	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.025	-0.019	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.053	0.038	27.413	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.982	0.995	29.428	0.114	0.114	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.011	-0.016	27.820	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.007	-0.001	25.304	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.006	0.005	27.916	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	-0.012	31.207	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.857	-0.888	25.184	-0.331	-0.331	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.018	-0.021	26.470	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.042	0.029	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.016	0.005	32.156	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.922	0.967	24.947	0.367	0.367	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.047	0.019	31.475	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.005	-0.024	33.594	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.914	0.963	32.535	0.225	0.225	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.968	-0.970	30.406	-0.280	-0.280	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.022	32.830	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.066	-0.026	37.380	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.002	0.009	39.122	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.027	-0.003	40.612	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.028	0.040	43.061	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.016	-0.028	41.135	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.027	0.004	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.813	0.890	40.682	0.096	0.096	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.000	-0.015	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.065	-0.047	39.292	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.016	0.002	37.603	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.005	0.014	40.310	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.844	-0.914	41.216	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.044	-0.033	40.447	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.867	-0.937	41.388	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.802	-0.878	44.445	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.004	-0.008	37.693	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.021	-0.014	40.272	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.817	0.887	41.336	0.044	0.044	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.910	0.972	38.545	0.039	0.039	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.023	-0.013	36.682	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.075	-0.036	38.282	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.023	-0.010	37.951	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.765	-0.872	39.728	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.879	0.954	42.335	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.046	-0.026	37.572	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.033	0.009	41.060	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.090	-0.024	37.512	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.943	0.952	42.093	0.037	0.037	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.073	0.037	44.946	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.004	0.001	42.264	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.006	0.000	35.473	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.012	-0.001	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.014	0.019	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.042	-0.046	28.898	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.086	0.021	26.124	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.077	-0.042	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.034	0.013	18.634	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.100	0.064	20.786	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.002	0.004	18.390	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.082	-0.036	21.709	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.730	-0.863	17.452	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.007	0.012	19.138	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.050	-0.036	19.631	0.033	0.033	0.000	0.000	0.000	0.000
194	A	194	CYS	0	0.056	0.062	22.449	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.939	0.953	23.111	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.987	0.988	18.762	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.009	-0.004	16.866	0.045	0.045	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.050	-0.026	18.155	0.047	0.047	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.889	-0.942	19.335	0.275	0.275	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.063	-0.050	14.003	0.074	0.074	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.784	0.857	14.233	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.008	0.016	14.694	0.106	0.106	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.899	0.934	14.187	-0.366	-0.366	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.041	-0.008	9.282	0.175	0.175	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.015	0.001	10.731	0.356	0.356	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.010	-0.001	13.260	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.141	-0.077	7.013	0.550	0.550	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.000	-0.001	6.115	0.522	0.522	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.036	0.015	11.118	-0.083	-0.083	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.985	1.002	13.187	-0.605	-0.605	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.014	-0.006	13.135	0.075	0.075	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.008	-0.007	15.197	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.008	0.005	17.169	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.022	-0.048	18.398	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.066	0.026	21.058	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.014	-0.012	22.467	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.894	0.949	14.750	0.239	0.239	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.963	0.973	20.251	0.071	0.071	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.011	0.016	22.104	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.035	0.020	12.185	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.026	-0.021	17.248	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.017	-0.006	18.797	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.050	0.015	17.702	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.936	0.988	10.083	0.273	0.273	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.920	0.962	15.762	0.089	0.089	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.900	0.940	18.521	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.003	0.008	17.929	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.038	0.019	14.034	0.039	0.039	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.906	-0.945	12.503	0.245	0.245	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.040	-0.021	13.304	0.101	0.101	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.018	0.006	8.297	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.071	-0.023	11.215	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.058	0.031	11.071	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.098	-0.023	15.717	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.085	0.021	17.021	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.038	-0.007	21.138	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.007	-0.017	24.370	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.882	0.953	23.434	-0.118	-0.118	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.036	0.008	23.699	0.027	0.027	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.748	-0.861	24.589	0.194	0.194	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.838	-0.912	22.727	0.271	0.271	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.005	0.000	20.308	0.037	0.037	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.008	-0.008	20.988	0.051	0.051	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.845	0.919	22.386	-0.267	-0.267	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.062	-0.014	14.851	-0.071	-0.071	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.009	-0.003	18.211	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.006	0.012	17.577	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.899	-0.938	17.519	0.363	0.363	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.869	0.937	17.642	-0.349	-0.349	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.020	0.004	18.718	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.034	0.037	20.616	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.010	0.006	20.986	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.034	-0.001	23.267	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.016	-0.001	25.261	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.049	0.008	28.978	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.034	-0.010	32.324	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.038	0.006	26.986	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.063	0.041	26.663	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.924	0.973	30.375	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.091	-0.035	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.041	-0.032	29.081	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.023	-0.001	31.409	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.062	0.029	33.370	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.033	-0.061	36.379	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.877	0.922	35.353	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.792	-0.869	36.467	0.063	0.063	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.896	0.912	36.384	-0.100	-0.100	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.079	-0.030	30.826	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.872	-0.934	32.463	0.091	0.091	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.906	33.744	0.095	0.095	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.778	0.852	30.496	-0.153	-0.153	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.087	-0.043	29.658	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.845	0.901	30.209	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.809	-0.851	32.517	0.132	0.132	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.829	-0.898	28.087	0.215	0.215	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.032	0.006	28.189	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.027	-0.011	23.758	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.973	0.987	24.784	-0.156	-0.156	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.050	0.010	25.102	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.082	-0.047	24.226	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.016	-0.001	26.439	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.016	-0.013	24.466	-0.009	-0.009	0.000	0.000	0.000	0.000

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