FMO DATABASE

FMODB ID: LZ7G9

Calculation Name: 3RFW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RFW

Chain ID: A

ChEMBL ID:

UniProt ID: Q0PAS1

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	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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2439509.335214
FMO2-HF: Nuclear repulsion	2341600.678118
FMO2-HF: Total energy	-97908.657096
FMO2-MP2: Total energy	-98199.751632

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:22:ALA)

Summations of interaction energy for fragment #1(A:22:ALA)

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.
-10.022	-7.224	8.607	-5.695	-5.712	-0.033

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.021

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	24	VAL	0	-0.016	-0.013	3.773	-0.982	1.346	-0.021	-1.146	-1.162	0.007
4	A	25	ALA	0	-0.023	-0.017	6.101	0.619	0.619	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.024	-0.007	8.612	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.028	0.004	11.187	0.057	0.057	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.011	-0.013	14.413	0.028	0.028	0.000	0.000	0.000	0.000
8	A	29	GLY	0	0.039	0.026	14.404	0.041	0.041	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.908	0.965	9.908	0.927	0.927	0.000	0.000	0.000	0.000
10	A	31	SER	0	0.008	-0.006	6.651	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	32	ILE	0	-0.029	0.013	7.518	0.140	0.140	0.000	0.000	0.000	0.000
12	A	33	SER	0	-0.011	-0.038	2.754	-1.059	-0.308	0.129	-0.409	-0.471	0.001
13	A	34	ASP	-1	-0.816	-0.935	1.897	-13.479	-14.370	8.493	-3.980	-3.622	-0.041
14	A	35	THR	0	-0.022	-0.014	3.258	2.483	3.029	0.007	-0.158	-0.396	0.000
15	A	36	GLU	-1	-0.730	-0.827	5.275	-1.118	-1.054	-0.001	-0.002	-0.061	0.000
16	A	37	VAL	0	-0.019	-0.002	7.373	0.402	0.402	0.000	0.000	0.000	0.000
17	A	38	SER	0	-0.025	-0.026	7.722	0.419	0.419	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.978	-0.991	9.225	-0.359	-0.359	0.000	0.000	0.000	0.000
19	A	40	PHE	0	-0.050	-0.014	11.265	0.173	0.173	0.000	0.000	0.000	0.000
20	A	41	PHE	0	0.000	-0.014	12.346	0.126	0.126	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.008	0.011	13.191	0.081	0.081	0.000	0.000	0.000	0.000
22	A	43	PRO	0	-0.010	-0.007	14.875	0.062	0.062	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.036	-0.018	17.625	0.038	0.038	0.000	0.000	0.000	0.000
24	A	45	LEU	0	-0.010	-0.003	13.397	0.021	0.021	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.895	0.956	17.698	0.237	0.237	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.028	0.015	17.739	0.034	0.034	0.000	0.000	0.000	0.000
27	A	48	GLN	0	-0.042	-0.006	15.664	0.027	0.027	0.000	0.000	0.000	0.000
28	A	49	ASP	-1	-0.782	-0.879	10.358	-0.706	-0.706	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.097	0.045	6.810	0.039	0.039	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.862	0.904	6.339	0.869	0.869	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.086	-0.047	9.418	0.112	0.112	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.033	0.002	12.387	0.065	0.065	0.000	0.000	0.000	0.000
33	A	54	PRO	0	0.038	0.013	12.984	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.802	-0.908	11.828	-0.500	-0.500	0.000	0.000	0.000	0.000
35	A	56	ASN	0	-0.007	-0.014	13.454	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	57	GLN	0	0.009	-0.001	15.610	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.894	0.957	8.797	0.600	0.600	0.000	0.000	0.000	0.000
38	A	59	LYS	1	0.947	0.985	11.858	0.477	0.477	0.000	0.000	0.000	0.000
39	A	60	ALA	0	0.011	0.001	13.196	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.003	0.013	12.912	0.013	0.013	0.000	0.000	0.000	0.000
41	A	62	ILE	0	0.034	0.008	8.295	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	63	GLN	0	-0.042	-0.026	12.131	0.033	0.033	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.029	0.019	15.581	0.028	0.028	0.000	0.000	0.000	0.000
44	A	65	TYR	0	-0.012	-0.015	10.534	0.076	0.076	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.030	0.009	12.038	0.048	0.048	0.000	0.000	0.000	0.000
46	A	67	MET	0	-0.001	0.007	14.915	0.073	0.073	0.000	0.000	0.000	0.000
47	A	68	GLN	0	-0.040	-0.033	14.505	0.088	0.088	0.000	0.000	0.000	0.000
48	A	69	ASP	-1	-0.898	-0.937	13.951	-0.571	-0.571	0.000	0.000	0.000	0.000
49	A	70	LEU	0	0.004	-0.010	16.413	0.060	0.060	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.009	0.008	19.210	0.046	0.046	0.000	0.000	0.000	0.000
51	A	72	LEU	0	-0.025	-0.004	17.058	0.042	0.042	0.000	0.000	0.000	0.000
52	A	73	GLN	0	-0.076	-0.047	16.513	0.082	0.082	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.835	-0.907	20.918	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.032	0.013	23.854	0.024	0.024	0.000	0.000	0.000	0.000
55	A	76	LYS	1	0.850	0.911	19.510	0.262	0.262	0.000	0.000	0.000	0.000
56	A	77	LYS	1	0.889	0.949	24.909	0.210	0.210	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.090	-0.041	26.678	0.024	0.024	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.029	-0.027	28.326	0.009	0.009	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.088	0.030	27.720	0.007	0.007	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.863	-0.911	23.589	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.811	0.899	27.364	0.137	0.137	0.000	0.000	0.000	0.000
62	A	83	ASP	-1	-0.837	-0.901	31.065	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.022	0.012	32.201	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.062	-0.046	32.916	0.001	0.001	0.000	0.000	0.000	0.000
65	A	86	TYR	0	-0.009	0.004	24.229	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	87	THR	0	0.014	-0.001	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.930	0.961	31.081	0.102	0.102	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.801	-0.865	30.246	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	90	LEU	0	0.014	0.018	24.945	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.846	-0.918	28.454	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	92	ARG	1	0.832	0.891	31.176	0.107	0.107	0.000	0.000	0.000	0.000
72	A	93	ALA	0	-0.009	-0.010	26.687	0.003	0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.816	0.907	27.012	0.087	0.087	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.878	-0.939	28.026	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.031	-0.028	30.191	0.005	0.005	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.012	0.000	23.915	0.001	0.001	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.022	0.019	27.664	0.005	0.005	0.000	0.000	0.000	0.000
78	A	99	VAL	0	-0.011	-0.007	29.008	0.008	0.008	0.000	0.000	0.000	0.000
79	A	100	ASN	0	-0.017	-0.005	27.645	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	VAL	0	0.053	0.023	25.237	0.005	0.005	0.000	0.000	0.000	0.000
81	A	102	TYR	0	-0.018	-0.008	28.141	0.010	0.010	0.000	0.000	0.000	0.000
82	A	103	GLN	0	-0.015	-0.020	31.569	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.843	-0.929	27.050	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.911	0.967	25.139	0.040	0.040	0.000	0.000	0.000	0.000
85	A	106	ILE	0	-0.015	0.002	30.593	0.006	0.006	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.012	0.012	30.993	0.006	0.006	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.071	-0.057	27.851	0.006	0.006	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.100	-0.039	31.538	0.007	0.007	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.057	-0.010	34.790	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.870	0.902	35.470	0.019	0.019	0.000	0.000	0.000	0.000
91	A	112	ILE	0	-0.006	0.011	37.821	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.796	-0.884	40.217	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	114	ALA	0	0.052	-0.003	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	115	ALA	0	0.016	0.015	43.707	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.940	0.954	44.350	0.011	0.011	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.010	0.020	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.801	0.870	45.678	0.012	0.012	0.000	0.000	0.000	0.000
98	A	119	ALA	0	0.030	0.023	48.494	0.000	0.000	0.000	0.000	0.000	0.000
99	A	120	PHE	0	0.045	0.022	48.202	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	TYR	0	-0.030	-0.033	49.014	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	ASP	-1	-0.808	-0.892	50.764	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	123	GLN	0	-0.013	-0.009	53.541	0.001	0.001	0.000	0.000	0.000	0.000
103	A	124	ASN	0	-0.044	-0.017	52.099	0.000	0.000	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.916	0.967	54.443	0.017	0.017	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.855	-0.946	55.456	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	127	LYS	1	0.885	0.941	54.733	0.022	0.022	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.003	0.011	48.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.016	-0.025	53.467	0.001	0.001	0.000	0.000	0.000	0.000
109	A	130	LYS	1	0.866	0.924	50.702	0.029	0.029	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.075	0.047	56.057	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	ALA	0	0.009	0.004	59.399	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.899	0.943	57.710	0.031	0.031	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.000	0.003	62.515	0.001	0.001	0.000	0.000	0.000	0.000
114	A	135	GLN	0	0.001	0.009	63.389	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.007	-0.013	65.259	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.910	0.975	68.067	0.024	0.024	0.000	0.000	0.000	0.000
117	A	138	HIS	0	-0.059	-0.047	70.688	0.002	0.002	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.029	0.020	73.582	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.025	-0.009	75.602	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	VAL	0	0.070	0.035	77.944	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.039	0.024	81.528	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.048	-0.035	83.681	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	GLU	-1	-0.847	-0.912	85.864	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.881	0.905	86.925	0.015	0.015	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.720	-0.851	85.379	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.010	0.007	82.957	0.000	0.000	0.000	0.000	0.000	0.000
127	A	148	LYS	1	0.864	0.908	84.342	0.015	0.015	0.000	0.000	0.000	0.000
128	A	149	ASP	-1	-0.859	-0.922	86.964	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	150	ILE	0	0.004	0.013	80.868	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	ILE	0	-0.034	-0.022	82.134	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	ASN	0	-0.074	-0.065	84.133	0.000	0.000	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.789	-0.862	84.780	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.012	0.004	79.458	0.000	0.000	0.000	0.000	0.000	0.000
134	A	155	LYS	1	0.877	0.945	82.865	0.015	0.015	0.000	0.000	0.000	0.000
135	A	156	GLY	0	-0.009	0.002	84.379	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.009	0.022	80.786	0.000	0.000	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.968	0.963	78.448	0.015	0.015	0.000	0.000	0.000	0.000
138	A	159	GLY	0	0.010	0.001	74.289	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.939	0.940	68.326	0.023	0.023	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.891	-0.930	73.746	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.024	-0.008	75.740	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.837	-0.910	70.872	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.029	0.016	74.135	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	LYS	1	0.930	0.962	75.004	0.018	0.018	0.000	0.000	0.000	0.000
145	A	166	PHE	0	-0.003	-0.003	73.835	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	SER	0	0.001	-0.009	72.522	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.801	-0.890	74.442	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	169	LEU	0	0.008	0.007	77.191	0.000	0.000	0.000	0.000	0.000	0.000
149	A	170	ALA	0	-0.041	-0.001	74.665	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.822	0.874	72.141	0.025	0.025	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.933	-0.970	76.115	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.821	0.902	79.794	0.019	0.019	0.000	0.000	0.000	0.000
153	A	174	SER	0	-0.024	0.012	75.152	0.000	0.000	0.000	0.000	0.000	0.000
154	A	175	ILE	0	-0.010	-0.015	77.948	0.000	0.000	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.783	-0.853	71.592	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.006	-0.010	71.946	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	GLY	0	-0.025	-0.006	68.733	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.015	-0.032	67.915	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.818	0.931	69.936	0.024	0.024	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.016	-0.003	70.318	0.001	0.001	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.017	-0.015	66.166	0.000	0.000	0.000	0.000	0.000	0.000
162	A	183	GLY	0	-0.013	-0.005	69.183	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.038	0.012	71.411	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.891	-0.949	65.151	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	186	LEU	0	-0.002	-0.007	66.187	0.000	0.000	0.000	0.000	0.000	0.000
166	A	187	GLY	0	-0.020	0.003	62.474	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	TRP	0	-0.108	-0.073	59.731	0.001	0.001	0.000	0.000	0.000	0.000
168	A	189	PHE	0	0.016	0.016	61.264	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.819	-0.878	60.697	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.049	-0.055	62.833	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	SER	0	-0.040	-0.035	61.264	0.001	0.001	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.064	-0.037	62.258	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	MET	0	0.016	0.012	63.971	0.000	0.000	0.000	0.000	0.000	0.000
174	A	195	VAL	0	0.028	0.014	67.692	0.001	0.001	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.904	0.914	70.723	0.019	0.019	0.000	0.000	0.000	0.000
176	A	197	PRO	0	0.048	0.029	72.302	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	PHE	0	0.012	0.010	69.798	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	THR	0	-0.003	-0.006	68.294	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	ASP	-1	-0.845	-0.898	70.856	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.002	0.001	73.449	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	ALA	0	0.022	0.014	70.375	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	PHE	0	-0.014	-0.029	64.757	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ALA	0	-0.023	0.007	70.571	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	LEU	0	-0.022	0.015	73.324	0.001	0.001	0.000	0.000	0.000	0.000
185	A	206	LYS	1	0.930	0.976	72.466	0.016	0.016	0.000	0.000	0.000	0.000
186	A	207	ASN	0	0.067	0.035	67.030	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.009	0.005	71.205	0.001	0.001	0.000	0.000	0.000	0.000
188	A	209	THR	0	-0.098	-0.056	72.959	0.001	0.001	0.000	0.000	0.000	0.000
189	A	210	ILE	0	0.071	0.029	74.955	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	THR	0	-0.029	-0.013	77.401	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.004	-0.009	78.956	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	THR	0	-0.049	-0.028	81.886	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	PRO	0	0.003	0.012	81.388	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	VAL	0	0.012	0.024	76.613	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.929	0.964	79.717	0.017	0.017	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.032	-0.038	75.336	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.003	-0.014	74.463	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.012	0.011	71.725	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	GLY	0	0.024	0.031	77.592	0.000	0.000	0.000	0.000	0.000	0.000
200	A	221	TYR	0	-0.018	-0.016	80.135	0.001	0.001	0.000	0.000	0.000	0.000
201	A	222	HIS	0	0.019	0.013	74.348	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.007	-0.005	78.231	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ILE	0	0.014	0.005	72.568	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	225	LEU	0	0.022	0.023	72.248	0.001	0.001	0.000	0.000	0.000	0.000
205	A	226	LYS	1	0.793	0.907	68.815	0.019	0.019	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.878	-0.943	65.858	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	228	ASN	0	-0.021	-0.025	62.937	0.001	0.001	0.000	0.000	0.000	0.000
208	A	229	SER	0	0.008	-0.015	65.137	0.000	0.000	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.033	-0.005	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	231	ALA	0	0.024	0.015	62.224	0.000	0.000	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.933	0.959	60.176	0.020	0.020	0.000	0.000	0.000	0.000
212	A	233	GLY	0	-0.005	0.012	57.227	0.001	0.001	0.000	0.000	0.000	0.000
213	A	234	GLN	0	-0.024	0.004	54.361	0.001	0.001	0.000	0.000	0.000	0.000
214	A	235	ILE	0	-0.069	-0.020	49.607	0.000	0.000	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.984	0.983	49.848	0.022	0.022	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.053	0.025	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.812	-0.926	44.407	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.816	-0.883	44.037	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	240	VAL	0	0.003	-0.005	44.407	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	LYS	1	0.823	0.925	41.531	0.022	0.022	0.000	0.000	0.000	0.000
221	A	242	GLN	0	0.031	0.005	37.038	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.035	0.034	40.140	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.043	-0.009	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.837	-0.909	38.036	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	246	ASN	0	-0.062	-0.047	36.325	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.041	0.024	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.010	-0.008	42.287	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	LYS	1	0.926	0.967	32.907	0.046	0.046	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.020	0.008	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.882	-0.958	39.801	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.837	-0.898	41.011	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	253	PHE	0	-0.008	-0.005	34.581	0.001	0.001	0.000	0.000	0.000	0.000
233	A	254	LYS	1	0.881	0.941	39.286	0.045	0.045	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.875	0.922	41.669	0.021	0.021	0.000	0.000	0.000	0.000
235	A	256	VAL	0	0.001	-0.002	39.161	0.002	0.002	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.040	-0.014	36.132	0.001	0.001	0.000	0.000	0.000	0.000
237	A	258	ASN	0	0.017	-0.004	40.276	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	259	GLN	0	-0.031	-0.006	43.753	0.001	0.001	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.914	0.973	38.776	0.022	0.022	0.000	0.000	0.000	0.000
240	A	261	GLY	0	0.012	-0.003	42.134	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	GLN	0	-0.047	-0.043	43.088	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	ASP	-1	-0.852	-0.928	43.697	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	264	LEU	0	-0.089	-0.043	39.448	0.002	0.002	0.000	0.000	0.000	0.000
244	A	265	LEU	0	0.034	0.000	43.935	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	ASN	0	-0.054	-0.001	46.661	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.025	-0.018	45.239	0.001	0.001	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.000	0.038	45.690	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	LYS	1	0.872	0.915	47.657	0.019	0.019	0.000	0.000	0.000	0.000
249	A	270	VAL	0	0.008	-0.004	48.222	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	GLU	-1	-0.884	-0.936	50.874	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	272	TYR	0	0.014	0.013	50.103	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.960	0.995	53.455	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)