FMO DATABASE

FMODB ID: 4LN7N

Calculation Name: 2C2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG81

Base Structure: X-ray

Registration Date: 2023-09-26

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3455155.01266
FMO2-HF: Nuclear repulsion	3352827.464532
FMO2-HF: Total energy	-102327.548128
FMO2-MP2: Total energy	-102628.727146

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-7.027	-2.729	2.543	-3.525	-3.314	-0.023

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.007

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	4	ILE	0	-0.013	-0.016	3.803	0.703	2.130	-0.007	-0.804	-0.616	0.005
4	A	5	MET	0	-0.018	-0.012	6.664	0.303	0.303	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.051	-0.021	8.636	0.165	0.165	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.828	-0.937	12.164	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.057	0.021	14.205	0.028	0.028	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.874	0.932	16.897	0.130	0.130	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.061	0.046	17.196	0.021	0.021	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.019	-0.005	17.500	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.831	0.921	20.124	0.138	0.138	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.897	-0.951	22.375	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.812	-0.865	21.889	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.009	0.001	24.037	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.031	-0.029	26.561	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.007	0.005	27.834	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.843	-0.925	28.908	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.011	-0.023	29.873	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.955	0.988	32.406	0.064	0.064	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.050	-0.018	31.906	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.793	0.869	31.994	0.130	0.130	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.012	0.001	36.391	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.002	0.003	38.295	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.008	-0.007	39.719	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.055	-0.026	39.493	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.898	-0.926	42.435	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.002	0.009	44.208	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.090	-0.044	45.758	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.008	0.000	47.591	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.838	0.919	44.341	0.069	0.069	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.024	-0.004	42.472	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.000	-0.010	39.082	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.052	0.008	41.672	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.019	-0.009	35.920	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.039	0.002	39.975	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.041	-0.019	37.960	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.018	0.013	40.790	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.010	-0.003	39.017	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.001	0.006	42.094	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.007	-0.013	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.944	-0.964	42.370	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.803	-0.892	36.447	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.022	-0.007	36.404	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.008	0.006	33.475	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.011	-0.019	33.839	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.005	0.001	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.062	-0.029	32.535	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.030	-0.016	28.070	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.032	0.018	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.959	0.972	34.381	0.027	0.027	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.029	-0.008	31.476	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.916	0.962	31.652	0.086	0.086	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.065	0.046	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.020	0.001	32.934	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.852	-0.936	29.375	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.010	0.000	32.205	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.028	0.016	35.359	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.856	0.937	29.390	0.059	0.059	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.047	-0.026	31.775	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.013	0.014	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.037	-0.012	35.396	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.041	0.015	38.972	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.033	-0.049	39.324	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.011	0.006	41.696	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.860	0.923	39.115	0.037	0.037	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.794	0.874	44.118	0.045	0.045	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.834	-0.910	43.329	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	-0.007	45.891	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.070	0.041	46.839	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.042	-0.016	46.560	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.968	-0.972	47.855	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.005	0.026	48.194	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.051	0.025	51.685	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.055	0.002	51.305	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.017	-0.013	52.190	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.066	0.041	51.939	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.025	0.015	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.011	-0.030	49.421	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.909	-0.940	51.357	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.026	-0.008	47.561	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.029	-0.011	45.956	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.810	-0.887	48.315	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.763	-0.859	50.300	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.026	-0.026	44.603	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.021	0.011	46.888	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.028	-0.007	48.658	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.053	-0.022	48.483	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.022	-0.020	48.535	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.845	-0.909	47.153	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.145	-0.054	44.332	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.052	0.017	41.185	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.061	0.019	39.956	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.025	-0.037	39.920	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.040	0.007	35.239	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.044	0.008	38.588	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.044	-0.026	33.658	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.005	0.026	35.916	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.056	-0.042	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.028	0.002	38.473	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.028	-0.016	42.200	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.975	0.968	40.269	0.047	0.047	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.080	-0.023	45.744	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.041	-0.019	46.283	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.871	-0.944	45.849	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.818	-0.934	39.451	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.037	-0.017	41.659	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.022	0.024	43.167	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.011	-0.005	44.204	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.019	-0.023	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.937	-0.976	42.542	-0.077	-0.077	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.782	0.894	44.766	0.050	0.050	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.028	-0.002	41.815	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.831	-0.922	45.012	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.024	-0.011	42.156	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.038	-0.021	41.573	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.833	0.931	42.103	0.061	0.061	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.763	-0.874	37.778	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.008	-0.002	36.080	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.846	-0.945	33.412	-0.115	-0.115	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.051	-0.019	32.907	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.068	-0.053	31.744	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.056	0.055	35.631	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.053	0.017	38.781	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.009	-0.015	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.059	-0.054	37.620	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.002	0.008	33.484	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.014	0.008	36.846	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.899	0.942	39.358	0.094	0.094	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.019	0.011	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.053	-0.028	35.696	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.045	-0.025	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.014	0.012	37.229	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.072	-0.040	38.282	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.015	-0.022	37.729	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.006	0.001	37.228	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.036	-0.004	35.732	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.041	0.023	30.789	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.017	0.026	29.806	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.001	0.006	28.443	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.013	-0.016	23.335	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.008	-0.010	23.806	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.842	0.913	24.247	0.151	0.151	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.023	0.005	23.385	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.025	-0.015	19.075	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.008	0.003	19.610	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.001	0.007	21.151	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.003	-0.001	15.604	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.003	-0.004	15.355	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.896	0.934	17.102	0.280	0.280	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.760	0.871	17.882	0.329	0.329	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.007	-0.019	12.158	0.035	0.035	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.917	-0.938	14.781	-0.554	-0.554	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.056	-0.013	12.748	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.018	-0.012	16.309	0.066	0.066	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.023	-0.019	19.211	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.007	-0.005	21.833	0.013	0.013	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.039	-0.022	23.276	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.016	0.014	19.707	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.002	-0.012	20.531	0.063	0.063	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.015	-0.020	19.522	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.015	0.015	19.232	0.050	0.050	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.016	-0.008	19.662	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.002	0.009	18.242	0.032	0.032	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.043	0.018	22.152	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.904	0.944	25.059	0.127	0.127	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.034	0.016	27.425	0.013	0.013	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.031	-0.016	29.101	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.050	0.037	29.148	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.021	0.002	23.256	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.043	0.021	25.289	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.918	0.954	26.248	0.133	0.133	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.024	0.022	28.839	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.031	0.011	21.954	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.025	0.017	26.662	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.021	0.003	27.791	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.032	-0.010	26.213	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.016	-0.012	22.442	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.008	0.007	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.877	0.952	29.485	0.216	0.216	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.990	0.970	30.240	0.145	0.145	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.034	-0.018	30.227	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.852	-0.901	25.855	-0.251	-0.251	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.026	-0.018	26.400	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.033	0.036	23.398	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.012	-0.005	24.623	0.038	0.038	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.002	-0.005	24.032	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.016	-0.003	23.890	0.027	0.027	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.008	-0.010	24.302	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	190	CYS	0	0.002	0.016	23.623	0.017	0.017	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.001	-0.022	25.755	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.062	0.012	26.986	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.026	0.002	28.637	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.045	-0.018	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.989	0.993	27.820	0.140	0.140	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.915	-0.971	24.577	-0.192	-0.192	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.055	0.023	20.722	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.061	0.026	19.285	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.000	0.016	19.618	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.027	-0.010	22.021	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.004	-0.021	16.767	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.874	0.936	16.345	0.240	0.240	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.100	-0.064	17.193	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.033	0.000	16.841	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.813	-0.893	15.763	-0.658	-0.658	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.015	-0.001	14.673	-0.116	-0.116	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.023	0.011	14.509	0.098	0.098	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.019	-0.007	15.493	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.007	0.010	16.542	0.046	0.046	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.005	-0.013	18.271	0.009	0.009	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.069	-0.049	21.169	0.022	0.022	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.058	-0.016	22.010	0.020	0.020	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.062	-0.039	21.448	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.023	0.010	19.667	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.039	-0.033	15.308	0.020	0.020	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.011	0.010	16.745	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.043	-0.026	13.011	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.023	-0.068	12.990	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.076	0.025	9.657	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.839	-0.850	11.081	-0.321	-0.321	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.085	-0.016	14.137	0.025	0.025	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.032	0.020	10.230	0.016	0.016	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.889	0.960	12.302	0.832	0.832	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.023	-0.004	8.726	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.025	-0.012	8.106	0.250	0.250	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.053	-0.010	9.443	0.032	0.032	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.015	0.011	9.864	-0.305	-0.305	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.026	0.008	10.299	0.208	0.208	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.031	-0.030	12.142	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.830	-0.923	13.553	-0.264	-0.264	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.068	-0.045	15.523	0.033	0.033	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.015	-0.008	19.272	0.033	0.033	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.009	-0.007	19.682	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.031	-0.010	22.062	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.923	0.953	23.424	0.021	0.021	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.012	0.020	22.232	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.904	-0.956	25.198	0.021	0.021	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.923	-0.964	21.636	0.065	0.065	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.077	-0.032	23.123	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.087	-0.054	22.655	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.031	0.022	17.465	0.009	0.009	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.035	0.020	16.775	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.698	-0.851	17.192	-0.187	-0.187	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.041	-0.021	10.913	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.057	0.034	12.231	0.031	0.031	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.004	-0.009	9.458	-0.137	-0.137	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.854	-0.932	7.499	0.243	0.243	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.088	-0.044	7.278	-0.164	-0.164	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.046	-0.037	3.937	-0.584	-0.439	0.000	-0.056	-0.090	0.000
249	A	250	GLU	-1	-0.922	-0.941	2.476	-1.345	-0.262	2.226	-1.691	-1.617	-0.016
250	A	251	LEU	0	0.007	-0.003	2.736	-4.822	-3.213	0.325	-0.969	-0.964	-0.012
251	A	252	ALA	0	-0.016	0.011	5.357	0.267	0.301	-0.001	-0.005	-0.027	0.000
252	A	253	GLY	0	0.029	0.016	5.235	-1.442	-1.442	0.000	0.000	0.000	0.000
253	A	254	HIS	0	0.004	-0.009	7.042	-0.457	-0.457	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.052	0.026	6.823	0.210	0.210	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.022	0.003	9.237	0.092	0.092	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.011	0.005	11.501	0.036	0.036	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.041	0.006	12.750	0.037	0.037	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.048	0.017	15.920	0.034	0.034	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.078	-0.068	15.854	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.108	0.064	15.871	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.103	0.038	16.489	0.019	0.019	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.032	-0.008	19.356	0.025	0.025	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.034	-0.041	19.579	0.022	0.022	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.065	0.049	19.261	0.014	0.014	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.019	0.018	22.896	0.010	0.010	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.845	0.919	25.581	0.107	0.107	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.045	0.018	25.179	0.010	0.010	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.008	-0.002	24.141	0.008	0.008	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.015	0.020	28.656	0.006	0.006	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.002	-0.010	30.857	0.007	0.007	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.004	0.005	29.399	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.070	-0.047	31.967	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.011	-0.001	34.264	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.032	0.018	34.816	0.005	0.005	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.789	-0.894	32.833	-0.145	-0.145	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.079	-0.031	37.073	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.037	0.029	39.822	0.004	0.004	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.822	-0.890	37.175	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.813	0.900	36.101	0.118	0.118	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.934	0.979	42.243	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)