FMO DATABASE

FMODB ID: LN629

Calculation Name: 2Q6D-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q6D

Chain ID: C

ChEMBL ID:

UniProt ID: P0C6Y3

Base Structure: X-ray

Registration Date: 2023-09-23

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3970568.800021
FMO2-HF: Nuclear repulsion	3854894.43251
FMO2-HF: Total energy	-115674.367511
FMO2-MP2: Total energy	-116011.61257

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(C:6:LEU)

Summations of interaction energy for fragment #1(C:6:LEU)

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.
0.344	2.059	-0.002	-0.711	-1.003	0

Interaction energy analysis for fragmet #1(C:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.023

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].
3	C	8	SER	0	0.009	0.013	3.699	-0.784	0.860	-0.001	-0.709	-0.935
4	C	9	PRO	0	0.039	-0.009	5.396	0.263	0.334	-0.001	-0.002	-0.068
5	C	10	SER	0	0.032	0.022	8.234	0.071	0.071	0.000	0.000	0.000
6	C	11	SER	0	0.031	0.037	7.556	0.125	0.125	0.000	0.000	0.000
7	C	12	ALA	0	0.000	-0.004	7.076	0.180	0.180	0.000	0.000	0.000
8	C	13	VAL	0	-0.001	-0.001	9.020	0.107	0.107	0.000	0.000	0.000
9	C	14	GLU	-1	-0.895	-0.963	12.351	-0.241	-0.241	0.000	0.000	0.000
10	C	15	LYS	1	0.762	0.859	6.731	-1.185	-1.185	0.000	0.000	0.000
11	C	16	CYS	0	-0.100	-0.028	11.935	0.052	0.052	0.000	0.000	0.000
12	C	17	ILE	0	-0.007	0.015	14.566	-0.007	-0.007	0.000	0.000	0.000
13	C	18	VAL	0	-0.021	0.003	17.601	0.033	0.033	0.000	0.000	0.000
14	C	19	SER	0	0.055	0.025	20.287	-0.017	-0.017	0.000	0.000	0.000
15	C	20	VAL	0	-0.036	-0.034	23.857	0.014	0.014	0.000	0.000	0.000
16	C	21	SER	0	0.017	0.000	26.645	-0.011	-0.011	0.000	0.000	0.000
17	C	22	TYR	0	-0.050	-0.024	30.088	0.004	0.004	0.000	0.000	0.000
18	C	23	ARG	1	0.827	0.885	33.046	-0.047	-0.047	0.000	0.000	0.000
19	C	24	GLY	0	0.025	0.019	34.324	-0.003	-0.003	0.000	0.000	0.000
20	C	25	ASN	0	-0.094	-0.033	34.422	-0.005	-0.005	0.000	0.000	0.000
21	C	26	ASN	0	0.031	-0.002	27.737	0.006	0.006	0.000	0.000	0.000
22	C	27	LEU	0	-0.029	0.002	27.542	-0.007	-0.007	0.000	0.000	0.000
23	C	28	ASN	0	-0.042	-0.018	22.758	0.015	0.015	0.000	0.000	0.000
24	C	29	GLY	0	0.022	0.005	22.521	-0.005	-0.005	0.000	0.000	0.000
25	C	30	LEU	0	-0.026	-0.008	16.360	0.003	0.003	0.000	0.000	0.000
26	C	31	TRP	0	0.003	-0.009	16.060	0.009	0.009	0.000	0.000	0.000
27	C	32	LEU	0	0.005	-0.001	14.588	0.016	0.016	0.000	0.000	0.000
28	C	33	GLY	0	0.025	0.007	15.234	-0.013	-0.013	0.000	0.000	0.000
29	C	34	ASP	-1	-0.822	-0.884	16.826	0.144	0.144	0.000	0.000	0.000
30	C	35	SER	0	-0.027	-0.020	19.688	-0.014	-0.014	0.000	0.000	0.000
31	C	36	ILE	0	-0.008	-0.001	20.226	-0.001	-0.001	0.000	0.000	0.000
32	C	37	TYR	0	-0.025	-0.015	20.643	-0.011	-0.011	0.000	0.000	0.000
33	C	38	CYS	0	0.021	0.008	23.317	0.001	0.001	0.000	0.000	0.000
34	C	39	PRO	0	0.078	0.035	26.098	-0.001	-0.001	0.000	0.000	0.000
35	C	40	ARG	1	0.818	0.893	29.479	-0.007	-0.007	0.000	0.000	0.000
36	C	41	HIS	0	0.001	0.002	32.011	0.003	0.003	0.000	0.000	0.000
37	C	42	VAL	0	0.035	0.016	29.536	0.000	0.000	0.000	0.000	0.000
38	C	43	LEU	0	-0.045	-0.017	32.741	0.002	0.002	0.000	0.000	0.000
39	C	44	GLY	0	0.014	0.020	35.818	0.000	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.864	0.907	37.713	-0.004	-0.004	0.000	0.000	0.000
41	C	46	PHE	0	-0.007	0.001	39.249	0.000	0.000	0.000	0.000	0.000
42	C	47	SER	-1	-0.749	-0.864	40.945	0.009	0.009	0.000	0.000	0.000
43	C	48	GLY	0	0.016	0.007	42.301	0.002	0.002	0.000	0.000	0.000
44	C	49	ASP	-1	-0.980	-1.009	41.553	0.012	0.012	0.000	0.000	0.000
45	C	50	GLN	0	-0.096	-0.047	42.622	0.002	0.002	0.000	0.000	0.000
46	C	51	TRP	0	-0.012	-0.006	36.270	0.004	0.004	0.000	0.000	0.000
47	C	52	GLY	0	0.002	0.005	38.477	0.003	0.003	0.000	0.000	0.000
48	C	53	ASP	-1	-0.871	-0.938	39.623	0.027	0.027	0.000	0.000	0.000
49	C	54	VAL	0	-0.005	-0.009	38.439	0.003	0.003	0.000	0.000	0.000
50	C	55	LEU	0	-0.026	-0.010	33.174	0.003	0.003	0.000	0.000	0.000
51	C	56	ASN	0	-0.080	-0.058	36.720	0.007	0.007	0.000	0.000	0.000
52	C	57	LEU	0	-0.014	-0.003	39.084	0.002	0.002	0.000	0.000	0.000
53	C	58	ALA	0	-0.011	0.033	35.424	0.001	0.001	0.000	0.000	0.000
54	C	59	ASN	0	-0.017	-0.020	35.717	0.006	0.006	0.000	0.000	0.000
55	C	60	ASN	0	0.037	0.002	30.956	-0.004	-0.004	0.000	0.000	0.000
56	C	61	HIS	0	0.001	-0.004	31.028	0.004	0.004	0.000	0.000	0.000
57	C	62	GLU	-1	-0.806	-0.878	32.530	0.051	0.051	0.000	0.000	0.000
58	C	63	PHE	0	-0.011	-0.004	28.758	-0.005	-0.005	0.000	0.000	0.000
59	C	64	GLU	-1	-0.880	-0.924	28.310	0.080	0.080	0.000	0.000	0.000
60	C	65	VAL	0	-0.011	-0.006	22.322	-0.004	-0.004	0.000	0.000	0.000
61	C	66	VAL	0	-0.034	-0.011	21.618	0.016	0.016	0.000	0.000	0.000
62	C	67	THR	0	0.001	-0.010	15.777	-0.010	-0.010	0.000	0.000	0.000
63	C	68	GLN	0	-0.029	-0.042	14.869	-0.008	-0.008	0.000	0.000	0.000
64	C	69	ASN	0	-0.050	-0.025	14.798	-0.027	-0.027	0.000	0.000	0.000
65	C	70	GLY	0	0.013	0.013	16.917	0.007	0.007	0.000	0.000	0.000
66	C	71	VAL	0	-0.034	-0.010	18.187	-0.006	-0.006	0.000	0.000	0.000
67	C	72	THR	0	0.049	0.020	20.666	0.000	0.000	0.000	0.000	0.000
68	C	73	LEU	0	-0.050	-0.008	18.928	0.011	0.011	0.000	0.000	0.000
69	C	74	ASN	0	-0.012	-0.004	23.048	-0.019	-0.019	0.000	0.000	0.000
70	C	75	VAL	0	0.033	0.011	25.555	0.006	0.006	0.000	0.000	0.000
71	C	76	VAL	0	-0.074	-0.044	26.243	-0.003	-0.003	0.000	0.000	0.000
72	C	77	SER	0	-0.028	-0.012	28.268	-0.009	-0.009	0.000	0.000	0.000
73	C	78	ARG	1	0.888	0.957	28.640	-0.048	-0.048	0.000	0.000	0.000
74	C	79	ARG	1	0.908	0.964	24.533	-0.068	-0.068	0.000	0.000	0.000
75	C	80	LEU	0	0.047	0.023	30.345	0.001	0.001	0.000	0.000	0.000
76	C	81	LYS	1	0.782	0.876	25.903	-0.021	-0.021	0.000	0.000	0.000
77	C	82	GLY	0	0.048	0.037	31.043	-0.002	-0.002	0.000	0.000	0.000
78	C	83	ALA	0	0.029	0.002	32.696	0.003	0.003	0.000	0.000	0.000
79	C	84	VAL	0	-0.029	-0.008	26.451	0.001	0.001	0.000	0.000	0.000
80	C	85	LEU	0	0.002	0.005	29.081	0.002	0.002	0.000	0.000	0.000
81	C	86	ILE	0	-0.070	-0.044	24.322	0.001	0.001	0.000	0.000	0.000
82	C	87	LEU	0	0.007	0.012	25.559	0.000	0.000	0.000	0.000	0.000
83	C	88	GLN	0	-0.047	-0.032	24.053	-0.002	-0.002	0.000	0.000	0.000
84	C	89	THR	0	0.037	-0.009	20.603	-0.008	-0.008	0.000	0.000	0.000
85	C	90	ALA	0	-0.029	-0.022	23.423	0.001	0.001	0.000	0.000	0.000
86	C	91	VAL	0	-0.015	-0.001	18.338	0.002	0.002	0.000	0.000	0.000
87	C	92	ALA	0	0.007	0.010	16.498	-0.012	-0.012	0.000	0.000	0.000
88	C	93	ASN	0	0.025	0.002	12.627	0.119	0.119	0.000	0.000	0.000
89	C	94	ALA	0	-0.001	-0.007	11.493	-0.023	-0.023	0.000	0.000	0.000
90	C	95	GLU	-1	-0.802	-0.880	6.622	1.544	1.544	0.000	0.000	0.000
91	C	96	THR	0	-0.012	-0.008	9.162	-0.148	-0.148	0.000	0.000	0.000
92	C	97	PRO	0	-0.019	0.007	8.549	0.017	0.017	0.000	0.000	0.000
93	C	98	LYS	1	0.878	0.925	8.383	0.149	0.149	0.000	0.000	0.000
94	C	99	TYR	0	-0.022	-0.008	10.962	-0.050	-0.050	0.000	0.000	0.000
95	C	100	LYS	1	0.882	0.932	14.327	0.116	0.116	0.000	0.000	0.000
96	C	101	PHE	0	-0.022	0.004	18.030	-0.009	-0.009	0.000	0.000	0.000
97	C	102	VAL	0	-0.024	-0.016	20.322	0.001	0.001	0.000	0.000	0.000
98	C	103	LYS	1	0.811	0.905	23.065	0.017	0.017	0.000	0.000	0.000
99	C	104	ALA	0	0.005	0.009	25.392	-0.004	-0.004	0.000	0.000	0.000
100	C	105	ASN	0	-0.065	-0.056	26.985	0.012	0.012	0.000	0.000	0.000
101	C	106	CYS	0	-0.068	-0.032	30.016	-0.003	-0.003	0.000	0.000	0.000
102	C	107	GLY	0	0.009	0.010	31.550	0.002	0.002	0.000	0.000	0.000
103	C	108	ASP	-1	-0.828	-0.891	26.143	-0.075	-0.075	0.000	0.000	0.000
104	C	109	SER	0	-0.021	-0.033	25.077	0.004	0.004	0.000	0.000	0.000
105	C	110	PHE	0	-0.082	-0.033	21.191	-0.008	-0.008	0.000	0.000	0.000
106	C	111	THR	0	-0.020	-0.013	17.407	-0.005	-0.005	0.000	0.000	0.000
107	C	112	ILE	0	-0.010	-0.005	19.429	0.004	0.004	0.000	0.000	0.000
108	C	113	ALA	0	-0.004	-0.004	17.152	-0.016	-0.016	0.000	0.000	0.000
109	C	114	CYS	0	-0.050	-0.006	18.965	0.026	0.026	0.000	0.000	0.000
110	C	115	SER	0	0.037	-0.001	20.985	-0.003	-0.003	0.000	0.000	0.000
111	C	116	TYR	0	-0.005	-0.013	22.863	0.000	0.000	0.000	0.000	0.000
112	C	117	GLY	0	0.015	0.001	24.874	0.005	0.005	0.000	0.000	0.000
113	C	118	GLY	0	0.025	0.022	22.287	0.012	0.012	0.000	0.000	0.000
114	C	119	THR	0	-0.050	-0.002	20.417	0.009	0.009	0.000	0.000	0.000
115	C	120	VAL	0	0.045	0.003	16.781	-0.013	-0.013	0.000	0.000	0.000
116	C	121	ILE	0	-0.040	-0.008	19.687	-0.002	-0.002	0.000	0.000	0.000
117	C	122	GLY	0	-0.003	-0.009	18.395	-0.015	-0.015	0.000	0.000	0.000
118	C	123	LEU	0	-0.054	-0.027	13.496	0.012	0.012	0.000	0.000	0.000
119	C	124	TYR	0	0.019	0.015	18.194	-0.013	-0.013	0.000	0.000	0.000
120	C	125	PRO	0	-0.030	-0.008	21.342	0.004	0.004	0.000	0.000	0.000
121	C	126	VAL	0	-0.009	-0.008	22.703	0.012	0.012	0.000	0.000	0.000
122	C	127	THR	0	0.041	0.020	25.419	-0.011	-0.011	0.000	0.000	0.000
123	C	128	MET	0	-0.057	0.004	28.225	0.006	0.006	0.000	0.000	0.000
124	C	129	ARG	1	0.771	0.840	30.224	0.044	0.044	0.000	0.000	0.000
125	C	130	SER	0	-0.051	-0.048	34.031	0.002	0.002	0.000	0.000	0.000
126	C	131	ASN	0	0.050	0.037	36.678	-0.001	-0.001	0.000	0.000	0.000
127	C	132	GLY	0	0.052	0.017	33.322	0.004	0.004	0.000	0.000	0.000
128	C	133	THR	0	-0.079	-0.051	32.644	-0.001	-0.001	0.000	0.000	0.000
129	C	134	ILE	0	0.027	0.006	27.247	-0.004	-0.004	0.000	0.000	0.000
130	C	135	ARG	1	0.902	0.945	31.457	0.049	0.049	0.000	0.000	0.000
131	C	136	ALA	0	0.022	0.007	28.565	-0.006	-0.006	0.000	0.000	0.000
132	C	137	SER	0	0.026	0.015	30.655	0.002	0.002	0.000	0.000	0.000
133	C	138	PHE	0	0.026	0.013	25.164	0.004	0.004	0.000	0.000	0.000
134	C	139	LEU	0	0.039	0.011	26.089	0.001	0.001	0.000	0.000	0.000
135	C	140	ALA	0	0.010	0.020	28.918	0.007	0.007	0.000	0.000	0.000
136	C	141	GLY	0	-0.027	-0.012	30.570	0.000	0.000	0.000	0.000	0.000
137	C	142	ALA	0	-0.034	0.002	26.025	0.005	0.005	0.000	0.000	0.000
138	C	143	CYS	0	-0.028	-0.003	26.284	-0.001	-0.001	0.000	0.000	0.000
139	C	144	GLY	0	0.044	0.009	25.293	0.007	0.007	0.000	0.000	0.000
140	C	145	SER	0	-0.035	-0.020	22.296	0.000	0.000	0.000	0.000	0.000
141	C	146	VAL	0	-0.002	0.000	18.296	-0.003	-0.003	0.000	0.000	0.000
142	C	147	GLY	0	-0.021	-0.009	20.584	-0.014	-0.014	0.000	0.000	0.000
143	C	148	PHE	0	-0.035	-0.029	13.501	0.002	0.002	0.000	0.000	0.000
144	C	149	ASN	0	0.068	0.026	16.769	-0.007	-0.007	0.000	0.000	0.000
145	C	150	ILE	0	0.003	-0.008	10.669	-0.006	-0.006	0.000	0.000	0.000
146	C	151	GLU	-1	-0.804	-0.892	14.073	-0.136	-0.136	0.000	0.000	0.000
147	C	152	LYS	1	0.924	0.945	12.382	0.141	0.141	0.000	0.000	0.000
148	C	153	GLY	0	0.029	0.022	8.977	0.009	0.009	0.000	0.000	0.000
149	C	154	VAL	0	-0.048	-0.018	9.576	0.038	0.038	0.000	0.000	0.000
150	C	155	VAL	0	0.033	0.021	11.368	-0.024	-0.024	0.000	0.000	0.000
151	C	156	ASN	0	0.002	0.006	13.867	0.042	0.042	0.000	0.000	0.000
152	C	157	PHE	0	0.037	-0.004	14.533	-0.011	-0.011	0.000	0.000	0.000
153	C	158	PHE	0	0.036	0.016	19.375	0.009	0.009	0.000	0.000	0.000
154	C	159	TYR	0	0.015	0.019	22.546	0.010	0.010	0.000	0.000	0.000
155	C	160	MET	0	-0.010	0.016	22.929	0.000	0.000	0.000	0.000	0.000
156	C	161	HIS	0	0.014	0.013	25.110	0.003	0.003	0.000	0.000	0.000
157	C	162	HIS	0	-0.022	-0.024	27.666	0.008	0.008	0.000	0.000	0.000
158	C	163	LEU	0	-0.004	-0.006	30.750	0.005	0.005	0.000	0.000	0.000
159	C	164	GLU	-1	-0.802	-0.904	33.333	-0.026	-0.026	0.000	0.000	0.000
160	C	165	LEU	0	-0.026	-0.004	35.410	0.004	0.004	0.000	0.000	0.000
161	C	166	PRO	0	0.005	-0.014	38.412	-0.002	-0.002	0.000	0.000	0.000
162	C	167	ASN	0	-0.049	-0.030	39.799	-0.001	-0.001	0.000	0.000	0.000
163	C	168	ALA	0	0.028	0.019	34.632	-0.003	-0.003	0.000	0.000	0.000
164	C	169	LEU	0	0.002	0.018	34.421	-0.005	-0.005	0.000	0.000	0.000
165	C	170	HIS	0	-0.015	-0.001	31.386	0.005	0.005	0.000	0.000	0.000
166	C	171	THR	0	0.023	-0.011	32.622	-0.003	-0.003	0.000	0.000	0.000
167	C	172	GLY	0	0.054	0.018	29.428	0.002	0.002	0.000	0.000	0.000
168	C	173	THR	0	-0.009	-0.001	27.986	-0.001	-0.001	0.000	0.000	0.000
169	C	174	ASP	-1	-0.694	-0.833	25.914	-0.018	-0.018	0.000	0.000	0.000
170	C	175	LEU	0	-0.025	-0.010	21.393	0.006	0.006	0.000	0.000	0.000
171	C	176	MET	0	-0.018	-0.006	24.863	0.012	0.012	0.000	0.000	0.000
172	C	177	GLY	0	0.006	0.021	28.005	0.004	0.004	0.000	0.000	0.000
173	C	178	GLU	-1	-0.845	-0.921	30.217	-0.010	-0.010	0.000	0.000	0.000
174	C	179	PHE	0	-0.005	-0.013	31.202	-0.003	-0.003	0.000	0.000	0.000
175	C	180	TYR	0	-0.016	-0.025	26.147	-0.001	-0.001	0.000	0.000	0.000
176	C	181	GLY	0	0.018	0.003	32.727	0.000	0.000	0.000	0.000	0.000
177	C	182	GLY	0	-0.052	-0.014	35.786	0.001	0.001	0.000	0.000	0.000
178	C	183	TYR	0	-0.093	-0.059	36.540	0.003	0.003	0.000	0.000	0.000
179	C	184	VAL	0	0.010	-0.001	37.167	0.000	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.850	-0.921	38.217	0.006	0.006	0.000	0.000	0.000
181	C	186	GLU	-1	-0.798	-0.893	35.248	0.005	0.005	0.000	0.000	0.000
182	C	187	GLU	-1	-0.855	-0.916	38.122	-0.001	-0.001	0.000	0.000	0.000
183	C	188	VAL	0	-0.007	-0.009	40.764	-0.002	-0.002	0.000	0.000	0.000
184	C	189	ALA	0	0.033	0.016	36.057	-0.002	-0.002	0.000	0.000	0.000
185	C	190	GLN	0	-0.046	-0.010	37.714	0.000	0.000	0.000	0.000	0.000
186	C	191	ARG	1	0.780	0.871	39.650	0.003	0.003	0.000	0.000	0.000
187	C	192	VAL	0	-0.004	0.022	38.016	0.000	0.000	0.000	0.000	0.000
188	C	193	PRO	0	-0.008	0.004	41.296	-0.001	-0.001	0.000	0.000	0.000
189	C	194	PRO	0	0.010	-0.021	40.650	-0.001	-0.001	0.000	0.000	0.000
190	C	195	ASP	-1	-0.761	-0.834	38.189	-0.035	-0.035	0.000	0.000	0.000
191	C	196	ASN	0	-0.076	-0.053	41.529	0.000	0.000	0.000	0.000	0.000
192	C	197	LEU	0	0.011	0.015	40.441	-0.003	-0.003	0.000	0.000	0.000
193	C	198	VAL	0	0.012	-0.003	38.182	0.002	0.002	0.000	0.000	0.000
194	C	199	THR	0	0.002	-0.001	40.808	-0.003	-0.003	0.000	0.000	0.000
195	C	200	ASN	0	0.017	-0.004	41.282	0.000	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.019	-0.009	36.360	-0.002	-0.002	0.000	0.000	0.000
197	C	202	ILE	0	0.021	0.034	38.818	-0.002	-0.002	0.000	0.000	0.000
198	C	203	VAL	0	-0.029	-0.020	40.893	-0.001	-0.001	0.000	0.000	0.000
199	C	204	ALA	0	0.005	0.018	38.008	-0.001	-0.001	0.000	0.000	0.000
200	C	205	TRP	0	0.045	0.019	35.820	0.000	0.000	0.000	0.000	0.000
201	C	206	LEU	0	-0.005	0.001	38.359	0.000	0.000	0.000	0.000	0.000
202	C	207	TYR	0	-0.005	-0.033	41.064	0.000	0.000	0.000	0.000	0.000
203	C	208	ALA	0	0.011	0.007	36.338	-0.001	-0.001	0.000	0.000	0.000
204	C	209	ALA	0	-0.004	0.012	38.451	-0.002	-0.002	0.000	0.000	0.000
205	C	210	ILE	0	-0.052	-0.027	40.302	0.002	0.002	0.000	0.000	0.000
206	C	211	ILE	0	0.000	-0.008	38.675	0.001	0.001	0.000	0.000	0.000
207	C	212	SER	0	0.014	-0.002	37.233	0.001	0.001	0.000	0.000	0.000
208	C	213	VAL	0	-0.024	-0.004	39.195	0.001	0.001	0.000	0.000	0.000
209	C	214	LYS	1	0.821	0.902	42.657	0.046	0.046	0.000	0.000	0.000
210	C	215	GLU	-1	-0.901	-0.939	37.477	-0.074	-0.074	0.000	0.000	0.000
211	C	216	SER	0	-0.098	-0.057	41.440	0.001	0.001	0.000	0.000	0.000
212	C	217	SER	0	-0.027	-0.033	42.885	0.003	0.003	0.000	0.000	0.000
213	C	218	PHE	0	-0.049	-0.005	46.102	0.002	0.002	0.000	0.000	0.000
214	C	219	SER	0	0.003	-0.016	48.017	0.002	0.002	0.000	0.000	0.000
215	C	220	GLN	0	0.037	0.035	48.283	-0.004	-0.004	0.000	0.000	0.000
216	C	221	PRO	0	0.037	0.027	45.336	0.001	0.001	0.000	0.000	0.000
217	C	222	LYS	1	0.830	0.896	47.799	0.034	0.034	0.000	0.000	0.000
218	C	223	TRP	0	0.027	0.013	43.307	0.002	0.002	0.000	0.000	0.000
219	C	224	LEU	0	-0.037	0.000	48.256	0.000	0.000	0.000	0.000	0.000
220	C	225	GLU	-1	-0.753	-0.855	49.852	-0.025	-0.025	0.000	0.000	0.000
221	C	226	SER	0	0.008	0.003	53.079	-0.001	-0.001	0.000	0.000	0.000
222	C	227	THR	0	-0.039	-0.015	55.850	0.001	0.001	0.000	0.000	0.000
223	C	228	THR	0	0.014	-0.004	55.378	-0.001	-0.001	0.000	0.000	0.000
224	C	229	VAL	0	-0.011	-0.005	53.928	0.001	0.001	0.000	0.000	0.000
225	C	230	SER	0	-0.005	-0.023	55.828	-0.001	-0.001	0.000	0.000	0.000
226	C	231	ILE	0	0.030	0.002	51.776	-0.001	-0.001	0.000	0.000	0.000
227	C	232	GLU	-1	-0.877	-0.945	53.894	-0.026	-0.026	0.000	0.000	0.000
228	C	233	ASP	-1	-0.850	-0.897	56.312	-0.021	-0.021	0.000	0.000	0.000
229	C	234	TYR	0	-0.030	-0.033	46.939	0.000	0.000	0.000	0.000	0.000
230	C	235	ASN	0	0.032	0.005	50.923	-0.001	-0.001	0.000	0.000	0.000
231	C	236	ARG	1	0.793	0.875	52.774	0.020	0.020	0.000	0.000	0.000
232	C	237	TRP	0	0.071	0.040	48.841	0.000	0.000	0.000	0.000	0.000
233	C	238	ALA	0	-0.011	-0.006	48.940	0.000	0.000	0.000	0.000	0.000
234	C	239	SER	0	-0.083	-0.058	49.889	0.000	0.000	0.000	0.000	0.000
235	C	240	ASP	-1	-0.820	-0.866	51.981	-0.018	-0.018	0.000	0.000	0.000
236	C	241	ASN	0	-0.066	-0.039	50.621	0.001	0.001	0.000	0.000	0.000
237	C	242	GLY	0	0.020	0.030	47.276	-0.001	-0.001	0.000	0.000	0.000
238	C	243	PHE	0	0.001	0.000	44.840	-0.002	-0.002	0.000	0.000	0.000
239	C	244	THR	0	-0.002	0.005	42.452	0.001	0.001	0.000	0.000	0.000
240	C	245	PRO	0	0.032	0.026	45.687	0.000	0.000	0.000	0.000	0.000
241	C	246	PHE	0	0.024	0.002	46.097	-0.002	-0.002	0.000	0.000	0.000
242	C	247	SER	0	-0.019	-0.021	44.930	0.002	0.002	0.000	0.000	0.000
243	C	248	THR	0	-0.012	0.006	45.382	-0.003	-0.003	0.000	0.000	0.000
244	C	249	SER	0	0.063	0.008	41.144	0.000	0.000	0.000	0.000	0.000
245	C	250	THR	0	0.032	0.003	42.412	0.000	0.000	0.000	0.000	0.000
246	C	251	ALA	0	-0.027	0.000	39.402	0.000	0.000	0.000	0.000	0.000
247	C	252	ILE	0	0.019	0.018	41.377	0.000	0.000	0.000	0.000	0.000
248	C	253	THR	0	-0.025	-0.019	43.655	0.001	0.001	0.000	0.000	0.000
249	C	254	LYS	1	0.866	0.941	40.550	0.059	0.059	0.000	0.000	0.000
250	C	255	LEU	0	0.012	0.015	39.307	0.000	0.000	0.000	0.000	0.000
251	C	256	SER	0	-0.037	-0.005	43.447	0.001	0.001	0.000	0.000	0.000
252	C	257	ALA	0	-0.011	-0.019	47.132	0.001	0.001	0.000	0.000	0.000
253	C	258	ILE	0	-0.053	-0.031	41.571	0.000	0.000	0.000	0.000	0.000
254	C	259	THR	0	-0.031	-0.030	43.763	0.000	0.000	0.000	0.000	0.000
255	C	260	GLY	0	0.004	0.018	46.428	0.001	0.001	0.000	0.000	0.000
256	C	261	VAL	0	-0.047	-0.014	47.586	0.002	0.002	0.000	0.000	0.000
257	C	262	ASP	-1	-0.772	-0.872	48.822	-0.034	-0.034	0.000	0.000	0.000
258	C	263	VAL	0	0.064	0.024	47.162	0.000	0.000	0.000	0.000	0.000
259	C	264	CYS	0	-0.031	-0.020	49.478	0.000	0.000	0.000	0.000	0.000
260	C	265	LYS	1	0.859	0.930	51.465	0.031	0.031	0.000	0.000	0.000
261	C	266	LEU	0	-0.018	0.016	44.918	0.000	0.000	0.000	0.000	0.000
262	C	267	LEU	0	0.008	0.007	47.851	0.000	0.000	0.000	0.000	0.000
263	C	268	ARG	1	0.852	0.905	49.865	0.026	0.026	0.000	0.000	0.000
264	C	269	THR	0	-0.023	-0.030	47.386	0.001	0.001	0.000	0.000	0.000
265	C	270	ILE	0	-0.024	0.000	44.987	0.000	0.000	0.000	0.000	0.000
266	C	271	MET	0	-0.016	0.002	48.090	0.001	0.001	0.000	0.000	0.000
267	C	272	VAL	0	-0.032	-0.011	51.444	0.001	0.001	0.000	0.000	0.000
268	C	273	LYS	1	0.803	0.899	46.337	0.035	0.035	0.000	0.000	0.000
269	C	274	SER	0	0.011	-0.004	47.898	0.000	0.000	0.000	0.000	0.000
270	C	275	ALA	0	-0.066	0.000	48.857	0.001	0.001	0.000	0.000	0.000
271	C	276	GLN	0	-0.032	-0.039	51.411	0.001	0.001	0.000	0.000	0.000
272	C	277	TRP	0	0.025	0.044	42.475	0.000	0.000	0.000	0.000	0.000
273	C	278	GLY	0	0.017	0.011	48.719	-0.001	-0.001	0.000	0.000	0.000
274	C	279	SER	0	0.029	0.000	48.375	0.000	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.813	-0.889	46.989	-0.034	-0.034	0.000	0.000	0.000
276	C	281	PRO	0	-0.007	0.015	41.488	0.000	0.000	0.000	0.000	0.000
277	C	282	ILE	0	-0.027	-0.017	40.898	0.000	0.000	0.000	0.000	0.000
278	C	283	LEU	0	-0.004	-0.009	35.710	-0.001	-0.001	0.000	0.000	0.000
279	C	284	GLY	0	0.015	0.019	36.839	-0.004	-0.004	0.000	0.000	0.000
280	C	285	GLN	0	-0.031	-0.012	35.936	-0.001	-0.001	0.000	0.000	0.000
281	C	286	TYR	0	-0.016	-0.042	39.010	0.001	0.001	0.000	0.000	0.000
282	C	287	ASN	0	-0.014	-0.010	38.060	0.000	0.000	0.000	0.000	0.000
283	C	288	PHE	0	0.027	-0.001	40.150	-0.002	-0.002	0.000	0.000	0.000
284	C	289	GLU	-1	-0.795	-0.875	33.655	-0.066	-0.066	0.000	0.000	0.000
285	C	290	ASP	-1	-0.762	-0.877	36.227	-0.044	-0.044	0.000	0.000	0.000
286	C	291	GLU	-1	-0.826	-0.901	31.968	-0.057	-0.057	0.000	0.000	0.000
287	C	292	LEU	0	-0.022	0.001	32.148	-0.004	-0.004	0.000	0.000	0.000
288	C	293	THR	0	0.037	0.017	33.495	0.003	0.003	0.000	0.000	0.000
289	C	294	PRO	0	0.035	-0.008	35.491	-0.003	-0.003	0.000	0.000	0.000
290	C	295	GLU	-1	-0.840	-0.924	35.499	-0.060	-0.060	0.000	0.000	0.000
291	C	296	SER	0	0.000	0.009	31.322	-0.006	-0.006	0.000	0.000	0.000
292	C	297	VAL	0	-0.006	0.008	33.204	-0.004	-0.004	0.000	0.000	0.000
293	C	298	PHE	0	0.011	-0.006	35.680	0.000	0.000	0.000	0.000	0.000
294	C	299	ASN	0	-0.016	-0.014	29.691	0.001	0.001	0.000	0.000	0.000
295	C	300	GLN	0	0.027	0.021	32.360	-0.003	-0.003	0.000	0.000	0.000
296	C	301	VAL	0	0.015	0.007	33.560	-0.003	-0.003	0.000	0.000	0.000
297	C	302	GLY	0	-0.024	-0.018	36.590	0.000	0.000	0.000	0.000	0.000
298	C	303	GLY	0	0.027	0.028	32.730	0.002	0.002	0.000	0.000	0.000
299	C	304	VAL	0	-0.049	-0.024	29.850	0.001	0.001	0.000	0.000	0.000
300	C	305	ARG	1	0.876	0.935	29.122	0.087	0.087	0.000	0.000	0.000
301	C	306	LEU	0	-0.009	0.003	24.215	0.006	0.006	0.000	0.000	0.000
302	C	307	GLN	0	-0.004	0.001	28.007	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:LEU)