FMO DATABASE

FMODB ID: 2N46R

Calculation Name: 2CUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL77

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4473623.173889
FMO2-HF: Nuclear repulsion	4357628.369625
FMO2-HF: Total energy	-115994.804264
FMO2-MP2: Total energy	-116337.408557

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.
-15.136	-8.109	8.588	-5.757	-9.86	-0.034

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 : -0.051 / q_NPA : -0.028

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	ALA	0	0.026	0.022	3.789	-0.645	1.503	-0.024	-1.068	-1.056	0.001
4	A	4	ALA	0	-0.014	-0.014	5.843	0.065	0.065	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.046	-0.025	9.293	0.228	0.228	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.009	-0.004	12.281	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.047	0.018	15.847	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.046	0.024	19.008	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.001	-0.040	22.036	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.042	-0.013	25.448	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.047	-0.016	22.385	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.001	-0.003	24.290	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.983	0.980	24.466	0.307	0.307	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.022	0.025	28.140	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.084	-0.062	28.978	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.076	-0.010	24.195	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.060	0.013	22.640	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.909	0.972	23.689	0.211	0.211	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.047	0.020	23.556	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	-0.003	18.277	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.071	-0.032	21.974	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.970	-0.990	24.607	-0.213	-0.213	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.049	-0.016	22.361	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.059	-0.023	19.496	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.018	0.005	21.523	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.001	0.001	18.730	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.026	-0.017	19.877	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.886	0.942	21.112	0.218	0.218	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.922	-0.952	23.185	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.071	-0.032	19.773	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.028	-0.007	23.217	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.771	-0.872	25.599	-0.185	-0.185	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.807	0.898	22.391	0.230	0.230	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.009	-0.019	26.005	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.816	-0.902	27.952	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.015	-0.007	31.227	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.053	-0.020	29.904	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.119	-0.061	29.966	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.026	33.075	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.038	-0.017	35.129	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.023	-0.002	28.009	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.055	-0.011	28.255	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.940	0.989	31.288	0.130	0.130	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.012	0.001	32.853	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.001	0.011	27.414	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.045	-0.013	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.901	-0.969	31.496	-0.143	-0.143	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.041	0.033	34.044	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.032	-0.044	35.499	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.803	-0.909	32.045	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.929	-0.946	34.527	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	-0.004	36.588	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.005	29.446	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.021	-0.016	32.028	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	0.019	33.001	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.006	0.017	30.584	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.925	-0.962	30.789	-0.136	-0.136	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.059	-0.051	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.051	0.034	27.587	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.025	0.008	26.263	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.008	0.009	25.531	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.053	0.025	25.758	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	-0.015	22.645	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	0.011	21.137	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.012	-0.001	20.819	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.018	0.011	21.538	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.000	17.772	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.033	-0.001	16.256	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.017	0.011	17.208	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.021	0.002	16.138	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.023	-0.011	9.561	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.920	0.957	13.189	0.336	0.336	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.036	0.030	15.606	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.007	-0.012	7.343	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.064	-0.020	9.989	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.814	-0.900	12.339	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.083	-0.033	14.116	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.013	-0.010	12.585	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	0.002	8.814	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	80	LYN	0	0.027	0.008	5.367	0.293	0.293	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.029	0.007	6.540	-0.312	-0.312	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.006	0.017	4.846	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.015	-0.005	2.318	0.383	0.056	3.227	-0.942	-1.957	0.000
84	A	84	LEU	0	-0.017	-0.018	4.180	0.011	0.320	0.000	-0.054	-0.255	0.000
85	A	85	ALA	0	0.030	0.019	6.342	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.027	0.018	9.473	0.153	0.153	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.022	-0.001	12.453	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.037	-0.014	15.795	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.033	-0.018	18.658	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.034	-0.009	21.088	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.072	0.028	18.448	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.851	-0.910	16.803	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.040	0.008	17.654	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.010	0.005	17.327	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.004	0.015	13.494	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.064	0.014	14.891	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.027	0.008	17.082	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.046	-0.027	13.446	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.063	-0.025	13.385	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.010	0.006	14.560	0.058	0.058	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.059	-0.027	17.148	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.027	0.007	19.408	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.906	-0.942	21.579	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.017	-0.019	22.030	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.775	-0.896	23.773	-0.185	-0.185	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.824	-0.902	26.697	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.006	0.001	23.472	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.004	25.309	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.918	0.942	27.440	0.142	0.142	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.025	0.015	26.607	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	-0.005	24.457	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.937	0.987	27.884	0.152	0.152	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.025	-0.003	31.145	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.844	0.913	24.643	0.202	0.202	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.015	-0.015	30.388	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.924	0.967	31.364	0.107	0.107	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.144	-0.091	33.268	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.041	-0.036	27.595	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.017	-0.010	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.844	-0.898	35.912	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.046	-0.003	36.251	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.023	-0.021	37.536	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.001	0.024	39.864	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.045	0.009	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.005	0.006	41.599	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.914	-0.975	42.418	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.012	-0.005	38.306	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.021	-0.007	36.642	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.001	0.012	28.499	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	0.005	32.145	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.014	0.001	28.524	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.019	0.006	29.134	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.035	-0.032	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.896	0.944	28.107	0.105	0.105	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.060	0.032	28.858	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.014	0.024	26.869	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.029	0.021	23.974	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.830	-0.935	26.806	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.957	-0.984	29.591	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.035	-0.020	28.211	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.014	-0.024	27.748	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.966	0.996	32.098	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.073	-0.045	34.988	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.001	-0.005	32.342	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.893	-0.935	36.079	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.058	-0.028	37.884	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.033	-0.009	38.586	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.925	-0.957	38.997	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.028	38.723	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.027	-0.006	34.597	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.823	-0.910	31.453	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.010	-0.010	26.096	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.068	0.043	27.400	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.086	-0.054	23.263	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.068	0.031	20.793	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.018	0.011	19.648	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.043	-0.002	18.642	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.040	-0.002	18.717	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.869	-0.945	21.684	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.013	0.012	22.747	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.008	0.010	23.556	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.029	-0.001	25.707	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.015	0.022	27.840	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.036	-0.042	30.784	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.086	0.055	33.016	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.961	0.971	35.884	0.060	0.060	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.874	0.926	39.449	0.070	0.070	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.057	0.009	40.521	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.053	0.042	39.290	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.031	-0.016	35.552	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.920	-0.948	38.001	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.848	-0.919	40.671	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.010	-0.008	36.248	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.060	-0.039	37.019	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.933	-0.965	38.035	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.924	0.978	38.895	0.047	0.047	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.023	33.453	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.928	0.965	36.747	0.076	0.076	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.957	-0.959	38.617	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.885	0.951	35.877	0.046	0.046	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.901	0.944	36.250	0.051	0.051	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.027	0.041	32.814	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.858	0.922	32.181	0.090	0.090	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.026	0.010	32.455	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.045	-0.025	32.258	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.033	0.014	33.007	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.004	-0.008	29.201	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.001	0.018	31.864	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.017	-0.024	31.128	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.017	0.009	34.540	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.038	0.025	33.627	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.011	0.011	33.293	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.067	0.003	28.550	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.003	0.030	24.343	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.096	0.050	28.602	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.007	-0.014	31.750	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.030	-0.027	34.129	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.023	0.024	31.088	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.022	-0.021	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.032	-0.026	34.874	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.050	0.027	32.917	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.926	0.979	30.029	0.079	0.079	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.900	0.936	32.245	0.061	0.061	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.925	0.941	35.224	0.088	0.088	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.024	0.018	28.128	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.046	-0.027	31.422	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.961	-0.975	32.452	-0.064	-0.064	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.823	-0.911	32.551	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.037	-0.032	26.131	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.028	-0.014	29.826	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.040	-0.012	32.182	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.008	26.930	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.014	0.010	27.643	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.016	0.010	22.821	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.913	0.955	21.159	0.114	0.114	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.916	0.956	16.598	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.024	0.013	14.017	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.932	0.959	9.530	0.183	0.183	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.023	-0.017	8.563	0.058	0.058	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.025	0.011	7.893	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.010	0.007	9.848	-0.147	-0.147	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.086	-0.103	8.138	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.019	0.039	13.259	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.045	-0.060	16.977	0.012	0.012	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.026	0.040	18.815	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.031	-0.049	17.405	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.015	-0.008	15.828	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.950	0.963	13.238	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.013	0.004	10.143	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.851	-0.920	12.297	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.910	-0.987	12.289	0.040	0.040	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.919	-0.976	15.910	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.055	0.029	19.637	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.729	-0.840	21.813	-0.074	-0.074	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.938	0.983	20.857	0.046	0.046	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.013	-0.012	17.180	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.786	0.854	21.126	0.065	0.065	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.031	-0.014	24.682	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.007	-0.009	19.568	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.009	0.013	20.564	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.035	-0.008	23.576	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.966	-0.995	25.118	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.027	-0.031	20.398	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.032	-0.011	24.504	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.052	-0.027	27.574	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.001	0.025	25.055	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.008	0.001	24.383	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.009	-0.009	19.784	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.857	0.930	18.663	0.093	0.093	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.017	-0.002	13.863	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.009	0.004	14.987	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.870	-0.949	14.665	-0.107	-0.107	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.014	0.036	11.512	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.009	0.004	10.478	-0.058	-0.058	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.950	0.966	9.710	0.092	0.092	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.850	-0.866	10.280	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.037	-0.023	6.195	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.908	-0.956	5.363	-0.171	-0.171	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.026	0.001	6.960	0.270	0.270	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.861	0.935	4.696	0.084	0.167	-0.001	-0.002	-0.080	0.000
261	A	261	GLY	0	0.003	0.005	4.320	0.148	0.392	0.000	-0.047	-0.197	0.000
262	A	262	VAL	0	-0.081	-0.030	2.067	-0.103	-0.610	4.304	-1.046	-2.752	-0.002
263	A	263	LYS	1	1.029	1.008	3.127	-0.723	-0.785	0.059	0.481	-0.479	0.000
264	A	264	ARG	1	0.816	0.911	2.377	3.673	4.617	0.188	-0.379	-0.754	0.001
265	A	265	PHE	0	-0.003	-0.018	5.621	-0.881	-0.881	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.019	0.016	7.201	0.269	0.269	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.765	-0.891	10.075	-0.519	-0.519	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.014	-0.003	9.477	0.054	0.054	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.010	-0.001	14.920	0.058	0.058	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.027	-0.030	18.592	0.038	0.038	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.008	0.017	20.781	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.930	-0.980	18.642	-0.474	-0.474	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.007	0.001	19.490	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.020	-0.012	15.314	0.024	0.024	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.943	0.988	14.847	0.498	0.498	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.011	-0.009	15.929	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.080	-0.045	16.900	0.046	0.046	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.033	0.018	11.353	0.047	0.047	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.034	0.035	13.769	0.060	0.060	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.838	0.917	15.855	0.307	0.307	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.043	-0.042	14.385	0.070	0.070	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.050	-0.032	9.705	0.049	0.049	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.909	0.955	13.573	0.109	0.109	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.933	-0.951	12.258	0.067	0.067	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.063	-0.016	9.559	0.025	0.025	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.868	-0.926	8.264	-0.865	-0.865	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.001	-0.015	9.430	-0.278	-0.278	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.042	-0.027	9.996	0.166	0.166	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.028	0.020	12.779	-0.089	-0.089	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.023	-0.013	11.773	0.044	0.044	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.038	-0.009	15.007	0.056	0.056	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.867	-0.915	18.381	-0.398	-0.398	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.011	18.204	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.852	-0.912	17.791	-0.412	-0.412	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.038	-0.026	15.797	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.035	-0.012	13.407	-0.119	-0.119	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.935	0.951	12.984	0.412	0.412	0.000	0.000	0.000	0.000
298	A	298	LYS	1	1.030	1.025	12.759	0.610	0.610	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.028	-0.016	9.697	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.035	-0.017	8.423	-0.325	-0.325	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.935	-0.959	8.971	-0.687	-0.687	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.056	-0.034	6.790	0.059	0.059	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.875	-0.932	2.511	-16.082	-11.887	0.835	-2.700	-2.330	-0.034
304	A	304	ARG	1	0.834	0.902	5.445	1.013	1.013	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.018	0.033	8.188	0.094	0.094	0.000	0.000	0.000	0.000

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