FMO DATABASE

FMODB ID: JLYR9

Calculation Name: 2YSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YSW

Chain ID: A

ChEMBL ID:

UniProt ID: O66440

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2786700.958387
FMO2-HF: Nuclear repulsion	2699968.910733
FMO2-HF: Total energy	-86732.047654
FMO2-MP2: Total energy	-86988.023912

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.
-20.295	-11.501	24.117	-9.297	-23.613	-0.046

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 : -0.046 / q_NPA : -0.016

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	-0.012	-0.021	3.246	-3.421	-0.864	0.076	-1.184	-1.449	-0.002
4	A	4	ALA	0	0.006	0.009	5.118	0.476	0.554	-0.001	-0.004	-0.073	0.000
5	A	5	VAL	0	0.004	-0.013	8.489	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.044	-0.021	10.995	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.034	-0.007	14.217	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.794	-0.876	17.653	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.745	-0.836	21.222	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.037	-0.036	23.823	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.049	-0.033	23.416	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.002	0.021	19.569	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.040	-0.004	21.258	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.896	-0.959	22.117	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.010	-0.027	19.004	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.007	0.020	16.695	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.787	0.878	17.317	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.831	0.911	17.872	0.101	0.101	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	0.000	13.520	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.911	0.962	13.072	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.855	-0.908	14.382	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.795	0.886	13.383	0.052	0.052	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.000	11.024	0.085	0.085	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.026	-0.020	8.573	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.777	-0.871	6.054	-1.161	-1.161	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.049	-0.026	7.732	0.141	0.141	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.036	0.026	10.452	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.897	-0.963	12.719	-0.496	-0.496	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.042	0.018	14.253	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.767	0.854	16.603	0.304	0.304	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.066	0.030	19.465	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.767	-0.849	21.118	-0.226	-0.226	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.070	-0.071	21.475	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.034	0.002	21.132	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.084	-0.073	25.656	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.773	-0.859	28.681	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.033	-0.032	27.227	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.037	29.060	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.038	0.020	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.012	-0.020	28.738	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.026	-0.012	27.105	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.001	-0.010	23.825	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.803	0.891	24.234	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.900	-0.941	24.857	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.852	0.924	22.083	0.086	0.086	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.012	19.359	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.815	-0.888	20.716	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.749	-0.849	22.134	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	-0.001	15.853	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.818	0.896	16.804	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.065	-0.030	19.322	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.018	0.002	18.540	0.023	0.023	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.032	-0.016	17.105	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.055	-0.013	12.249	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.881	0.922	10.880	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.009	-0.017	13.534	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.034	-0.020	10.475	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.024	0.026	14.945	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.031	-0.028	15.915	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.040	0.018	18.932	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.846	0.939	16.076	0.363	0.363	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.019	22.154	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.013	-0.020	24.384	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.839	-0.901	25.685	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.794	-0.874	20.909	-0.255	-0.255	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.024	-0.005	20.489	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.000	-0.001	21.166	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.815	0.928	23.381	0.152	0.152	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.796	-0.882	27.078	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.010	0.015	26.376	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.797	0.869	29.521	0.081	0.081	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.004	-0.006	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.826	0.871	24.105	0.152	0.152	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.863	-0.908	27.091	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.817	-0.904	28.633	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.004	25.894	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.014	-0.023	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.857	-0.928	24.940	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.908	-0.956	27.407	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.041	-0.025	23.797	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	-0.026	21.109	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.010	0.000	20.887	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.018	-0.004	22.358	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.005	-0.006	17.117	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.819	-0.884	13.533	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.007	0.000	8.699	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.031	0.055	14.903	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.828	-0.880	15.122	-0.390	-0.390	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.019	0.012	17.308	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.711	-0.805	19.613	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.014	-0.020	20.895	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.024	-0.038	22.516	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.020	0.009	24.493	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.787	0.838	25.866	0.126	0.126	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.011	0.000	27.567	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.023	0.012	25.641	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.033	0.005	21.952	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.032	0.001	23.989	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.785	0.883	26.407	0.068	0.068	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.061	0.021	22.083	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.003	0.042	20.576	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.034	-0.024	22.728	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.067	0.041	24.551	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.037	-0.041	19.399	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.902	0.949	21.212	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.981	-0.982	22.146	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.011	0.011	22.744	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.024	-0.003	20.777	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.758	0.880	17.372	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.838	0.900	10.415	-0.410	-0.410	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.002	0.007	15.838	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.041	-0.020	11.481	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.005	0.004	15.005	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.029	-0.045	16.185	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.011	0.011	17.214	0.040	0.040	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.036	-0.034	16.196	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.011	0.009	18.314	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.049	0.008	18.018	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.938	-0.950	20.763	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.045	-0.035	21.350	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.024	0.015	17.286	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.037	0.032	18.952	0.028	0.028	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.071	0.034	21.421	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.087	0.018	21.453	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.006	0.004	22.375	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.053	0.041	22.003	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	0.006	17.113	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.900	0.930	19.000	0.137	0.137	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.771	-0.864	20.878	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.032	0.009	18.041	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.014	0.000	14.607	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.881	0.924	17.980	0.127	0.127	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.800	-0.865	21.013	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.029	0.015	17.829	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.011	-0.043	13.089	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.748	0.856	18.975	0.107	0.107	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.030	-0.010	21.575	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.004	0.006	19.937	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.009	-0.006	16.518	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.054	-0.018	9.707	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.015	0.014	13.387	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.781	0.879	12.296	0.523	0.523	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.018	-0.007	13.102	0.059	0.059	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.006	12.801	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.014	-0.016	14.071	0.084	0.084	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.876	0.959	15.322	0.200	0.200	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.003	0.015	15.371	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.050	-0.042	17.370	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.003	-0.005	19.139	0.027	0.027	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.062	0.006	14.545	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.867	-0.925	16.154	-0.234	-0.234	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.805	-0.886	17.513	-0.274	-0.274	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.001	0.003	11.329	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.014	0.011	13.256	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.807	0.879	14.981	0.240	0.240	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.002	-0.005	12.338	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.011	0.005	8.784	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.015	-0.010	12.530	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.057	-0.034	15.594	0.041	0.041	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.032	-0.028	13.141	0.023	0.023	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.992	0.987	13.377	0.203	0.203	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.035	-0.005	15.893	0.043	0.043	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.056	-0.023	17.564	0.021	0.021	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.913	-0.945	14.779	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.060	0.034	13.624	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.822	-0.896	8.517	0.471	0.471	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.842	0.929	8.900	0.188	0.188	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.002	0.017	7.902	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.015	-0.009	8.460	0.192	0.192	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.019	-0.011	6.745	-0.351	-0.351	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.029	0.032	9.919	0.172	0.172	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.077	-0.035	11.547	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.076	0.037	14.068	0.057	0.057	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.804	-0.928	14.255	-0.385	-0.385	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.026	0.002	14.323	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.050	-0.001	12.547	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.857	0.945	9.938	0.209	0.209	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.026	0.016	7.611	-0.180	-0.180	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.006	-0.013	6.745	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.884	0.940	4.933	0.714	0.714	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.044	0.039	2.182	-3.387	-2.768	3.774	-1.667	-2.725	-0.008
182	A	182	ALA	0	0.030	0.015	2.894	-0.234	-0.109	0.264	0.477	-0.866	-0.008
183	A	183	GLY	0	0.045	0.010	5.072	0.207	0.207	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.006	0.013	2.255	-6.300	-5.499	10.465	-3.427	-7.839	-0.021
185	A	185	VAL	0	-0.009	-0.004	4.624	0.435	0.558	-0.001	-0.015	-0.108	0.000
186	A	186	PHE	0	-0.063	-0.037	7.660	0.236	0.236	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.020	0.014	7.957	0.118	0.118	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.055	-0.022	5.457	0.323	0.323	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.028	0.005	3.444	-1.606	-1.107	0.010	-0.092	-0.417	0.000
190	A	190	ILE	0	-0.024	-0.001	3.051	-1.285	0.050	0.207	-0.857	-0.686	-0.007
191	A	191	THR	0	-0.022	-0.024	2.221	0.168	0.769	1.574	-0.486	-1.689	0.000
192	A	192	TYR	0	0.019	0.009	4.501	0.554	0.626	-0.001	-0.016	-0.054	0.000
193	A	193	CYS	0	-0.061	-0.021	6.485	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.009	-0.010	8.667	0.072	0.072	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.043	0.029	11.796	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.751	-0.860	13.996	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.837	0.892	14.219	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.033	0.008	12.665	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.018	0.003	14.760	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.005	0.025	15.816	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.039	0.000	15.371	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.022	-0.008	13.163	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.044	-0.008	10.707	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.009	-0.004	6.313	0.068	0.068	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.015	0.009	9.543	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.029	0.029	8.605	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.803	-0.895	8.720	0.249	0.249	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.821	-0.911	9.505	0.088	0.088	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.009	0.004	2.958	-0.665	-0.991	2.221	-0.414	-1.482	-0.005
210	A	210	VAL	0	-0.001	0.010	5.149	1.210	1.355	-0.001	-0.004	-0.139	0.000
211	A	211	GLU	-1	-0.815	-0.876	7.566	0.815	0.815	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.025	-0.022	5.069	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.829	0.883	2.701	-1.616	0.270	2.285	-1.039	-3.131	0.004
214	A	214	LYS	1	0.844	0.910	4.432	-1.346	-1.349	0.003	0.135	-0.135	0.000
215	A	215	LYS	1	0.787	0.893	7.644	-0.997	-0.997	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.019	-0.011	6.150	-0.446	-0.446	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.064	-0.052	2.703	-2.362	-2.080	3.242	-0.704	-2.820	0.001
218	A	218	ARG	1	0.954	0.987	6.503	-0.440	-0.440	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.046	0.026	7.390	-0.112	-0.112	0.000	0.000	0.000	0.000

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