FMO DATABASE

FMODB ID: 6YR9Z

Calculation Name: 2G04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G04

Chain ID: A

ChEMBL ID:

UniProt ID: O53867

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	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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4828564.817872
FMO2-HF: Nuclear repulsion	4694851.421694
FMO2-HF: Total energy	-133713.396178
FMO2-MP2: Total energy	-134099.133817

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-2.411	-1.03	-0.011	-0.811	-0.561	0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	6	PRO	0	-0.063	-0.031	3.804	-1.216	-0.206	-0.013	-0.637	-0.361	0.001
4	A	7	LEU	0	0.011	0.002	6.564	0.151	0.151	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.015	0.001	3.674	0.007	0.255	0.003	-0.103	-0.148	0.000
6	A	9	GLY	0	-0.029	-0.013	5.712	0.589	0.589	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.025	-0.003	8.572	0.311	0.311	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.876	0.988	11.004	0.549	0.549	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.033	0.011	12.581	0.077	0.077	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.035	0.027	15.216	0.007	0.007	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.761	-0.868	17.531	-0.291	-0.291	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.051	0.022	19.810	0.015	0.015	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.000	-0.015	23.598	0.012	0.012	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.063	-0.071	23.838	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.018	-0.014	25.087	0.011	0.011	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.052	0.033	25.341	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.053	0.015	23.326	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.028	0.007	21.754	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	22	PRO	0	0.033	-0.005	19.707	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.035	0.063	18.452	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.053	0.025	17.528	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.035	0.009	15.774	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.077	-0.027	13.930	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.017	0.029	12.549	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.035	0.000	11.264	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.010	0.001	9.451	-0.270	-0.270	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.894	-0.939	7.996	-0.674	-0.674	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.053	-0.050	7.335	0.018	0.018	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.006	-0.007	4.821	-0.656	-0.656	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.030	0.016	5.433	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.919	-0.967	8.493	-0.764	-0.764	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.004	-0.006	9.994	0.145	0.145	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.017	-0.016	13.027	0.027	0.027	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.839	0.961	16.114	0.241	0.241	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.037	0.025	19.323	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.853	0.924	22.593	0.171	0.171	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.935	0.973	25.725	0.141	0.141	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.110	0.052	28.297	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.031	-0.010	29.441	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.046	-0.023	29.008	0.004	0.004	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.008	-0.004	30.091	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.025	-0.012	26.137	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.027	0.020	28.845	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.018	-0.006	25.245	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.027	-0.006	25.698	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.772	-0.910	21.826	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.879	-0.917	20.680	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.791	0.867	21.450	0.084	0.084	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.844	-0.907	21.438	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.003	-0.015	17.437	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.005	0.007	16.966	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	HIS	0	-0.001	-0.031	17.060	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.750	0.861	12.666	0.158	0.158	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.076	-0.039	10.721	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.777	0.911	10.871	0.207	0.207	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.930	0.960	11.635	0.570	0.570	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.007	0.004	15.867	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.045	0.025	19.208	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.915	-0.962	21.833	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.012	-0.021	24.618	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.844	-0.915	27.206	-0.112	-0.112	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.076	0.046	28.067	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.847	0.908	31.111	0.104	0.104	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.089	-0.048	33.845	0.008	0.008	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.020	-0.009	35.115	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.029	0.001	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.046	0.020	30.864	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.070	0.041	29.155	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.003	0.003	24.122	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.002	0.015	24.956	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.893	-0.956	25.919	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.059	-0.039	19.219	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.045	0.006	20.918	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.001	0.003	21.176	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.871	0.945	19.143	0.239	0.239	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.043	-0.042	16.919	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.768	-0.877	14.128	-0.552	-0.552	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.002	-0.013	15.416	0.046	0.046	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.003	0.009	18.112	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.006	-0.014	18.579	0.018	0.018	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.729	-0.857	21.199	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.109	-0.009	23.518	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.065	-0.030	26.151	0.011	0.011	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.959	0.976	29.647	0.084	0.084	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.125	0.080	32.415	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.019	0.011	33.570	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.115	-0.093	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.045	-0.008	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.700	-0.851	31.059	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.836	0.941	33.327	0.095	0.095	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.072	-0.038	31.187	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.028	0.008	32.529	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.048	-0.016	26.759	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.153	0.058	29.001	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.047	-0.022	28.487	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.879	-0.933	29.568	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.887	-0.948	30.854	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.082	-0.064	25.771	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.031	0.031	27.100	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.057	-0.025	28.555	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.065	-0.019	25.951	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.007	0.004	20.760	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.050	0.049	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.919	0.957	17.555	0.287	0.287	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.028	-0.002	20.418	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.037	0.002	18.503	0.025	0.025	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.016	-0.015	21.168	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.031	0.022	21.303	0.019	0.019	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.765	0.856	23.235	0.139	0.139	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.014	0.020	22.543	0.009	0.009	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.078	-0.018	26.307	0.005	0.005	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.015	-0.004	29.917	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	TRP	0	0.013	-0.029	32.212	0.006	0.006	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.071	0.038	31.986	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.042	-0.026	30.248	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.861	-0.919	34.206	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.018	0.002	37.581	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.042	-0.031	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.007	-0.021	39.697	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.043	0.052	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.036	-0.017	36.894	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.045	-0.022	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.058	-0.030	36.971	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.031	0.009	35.941	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	HIS	0	-0.003	0.021	32.949	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.740	-0.871	30.898	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.041	0.014	32.946	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.012	-0.011	36.290	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	TYR	0	0.029	0.020	31.473	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.026	0.007	32.854	0.002	0.002	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.090	-0.071	36.347	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.059	-0.033	38.774	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.008	0.012	35.097	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.006	0.016	38.489	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.000	-0.002	36.020	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.005	0.002	38.024	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.022	-0.015	39.160	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.024	0.022	40.003	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.021	-0.015	34.723	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.013	-0.020	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.043	-0.016	42.099	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.003	-0.008	45.569	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.918	-0.950	48.565	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.891	0.944	46.322	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.010	-0.004	45.602	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.019	0.019	41.838	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.015	-0.008	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.018	0.004	35.286	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.057	0.030	32.050	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.058	-0.035	29.440	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.038	-0.033	27.261	0.006	0.006	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.012	-0.006	25.589	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.012	0.018	27.066	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.023	0.002	28.576	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.783	-0.900	26.751	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.064	-0.037	22.739	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.012	0.000	23.633	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.009	0.011	25.346	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.054	0.014	25.604	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.090	-0.089	20.048	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.019	-0.011	18.396	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.001	0.034	21.091	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.033	0.006	20.243	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.051	-0.003	15.536	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.030	-0.011	17.912	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.034	-0.003	19.966	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.019	0.012	16.179	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.015	-0.001	14.200	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.030	-0.004	16.515	0.012	0.012	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.016	-0.003	19.646	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.063	-0.037	13.372	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.014	-0.007	16.565	0.015	0.015	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.865	-0.919	17.891	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.895	0.947	15.377	0.387	0.387	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-1.106	-1.045	14.898	-0.296	-0.296	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.857	0.933	18.259	0.127	0.127	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.023	-0.020	21.467	0.006	0.006	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.032	-0.020	21.592	0.005	0.005	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.076	-0.041	22.644	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.005	0.006	22.549	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	GLN	0	0.012	-0.009	23.131	0.015	0.015	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.001	-0.002	24.725	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.049	-0.017	22.620	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.852	-0.942	25.756	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.016	-0.001	25.020	0.005	0.005	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.088	0.042	27.145	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	MET	0	-0.051	-0.007	28.000	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.021	-0.008	30.189	0.006	0.006	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.862	-0.935	30.797	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.029	-0.014	28.544	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.015	-0.012	29.385	0.008	0.008	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.013	-0.010	31.649	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.055	-0.019	29.352	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.065	-0.027	26.909	0.006	0.006	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.007	0.003	30.851	0.007	0.007	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.075	0.039	33.414	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.005	0.008	34.405	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	MET	0	0.041	0.012	36.348	0.004	0.004	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.042	0.031	37.116	0.004	0.004	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.057	-0.031	38.138	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.005	-0.006	39.624	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.927	0.961	42.546	0.020	0.020	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.048	-0.024	43.969	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.039	-0.017	42.899	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.004	0.012	46.640	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.036	-0.025	44.663	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.051	-0.015	42.432	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.907	0.948	46.446	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.918	-0.962	48.039	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.033	0.008	48.936	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.884	0.937	43.827	0.016	0.016	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.822	-0.896	45.015	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.102	-0.057	45.954	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.033	-0.017	39.402	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.033	0.010	40.472	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.041	-0.036	36.009	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.766	-0.891	38.640	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.021	0.011	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.005	0.008	43.062	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.003	0.003	43.571	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.002	0.014	43.968	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.025	0.006	42.534	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.041	-0.014	34.939	0.004	0.004	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.931	0.981	39.932	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.041	-0.012	37.738	0.003	0.003	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.007	-0.007	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.932	-0.979	42.416	0.008	0.008	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.071	-0.046	42.020	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.005	-0.027	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.862	-0.927	42.564	0.019	0.019	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.014	-0.015	43.605	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.884	0.964	38.007	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.033	0.018	38.440	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.032	0.009	38.078	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.005	-0.017	35.210	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.038	-0.022	37.151	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.039	0.008	36.907	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.015	0.011	37.905	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.006	-0.003	37.469	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.858	-0.929	37.586	0.026	0.026	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.033	0.018	41.097	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.011	-0.014	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.032	0.001	36.177	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.013	0.003	41.050	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.002	0.005	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	-0.008	0.018	41.548	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.020	-0.010	42.156	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.052	0.004	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.035	0.000	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.025	0.027	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.030	-0.013	45.059	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.085	-0.057	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.065	-0.031	49.819	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.003	0.009	51.417	0.002	0.002	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.012	-0.009	52.258	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.057	-0.038	53.277	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.896	-0.942	54.943	0.016	0.016	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.036	-0.015	50.795	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	PRO	0	0.017	0.016	53.458	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	THR	0	0.037	0.010	51.935	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	GLN	0	0.002	-0.001	44.049	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.010	0.006	49.337	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.879	-0.933	51.549	0.006	0.006	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.023	0.005	50.168	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.041	-0.016	52.530	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	GLY	0	0.020	0.016	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	TYR	0	-0.041	-0.050	48.121	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	PRO	0	-0.021	-0.014	51.836	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	0.049	0.032	53.430	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	MET	0	-0.010	0.000	49.069	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	TYR	0	-0.045	-0.019	46.964	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.866	-0.924	50.042	0.007	0.007	0.000	0.000	0.000	0.000
273	A	276	ILE	0	-0.028	-0.009	51.364	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.039	-0.036	46.291	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.005	-0.014	47.957	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.954	-0.967	48.995	0.012	0.012	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.908	0.961	48.909	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.033	0.000	42.308	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.043	0.056	46.198	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.091	-0.042	48.319	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.963	0.977	46.267	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	285	THR	0	0.008	0.034	43.431	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ARG	1	0.851	0.918	35.330	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.907	-0.937	38.935	0.035	0.035	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.878	-0.943	40.018	0.030	0.030	0.000	0.000	0.000	0.000
286	A	289	TRP	0	0.000	-0.026	41.346	0.004	0.004	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.050	-0.048	35.312	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.839	0.911	37.739	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.039	-0.008	39.664	0.002	0.002	0.000	0.000	0.000	0.000
290	A	293	PHE	0	0.008	0.004	38.946	0.002	0.002	0.000	0.000	0.000	0.000
291	A	294	ALA	0	0.005	0.025	36.079	0.003	0.003	0.000	0.000	0.000	0.000
292	A	295	GLY	0	-0.063	-0.031	34.251	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	THR	0	-0.031	-0.013	35.318	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.899	-0.950	35.296	0.059	0.059	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.018	-0.040	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	CYS	0	-0.065	-0.015	35.407	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.019	0.014	36.474	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.024	-0.013	32.120	0.003	0.003	0.000	0.000	0.000	0.000
299	A	302	PRO	0	0.023	0.006	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.008	0.003	33.294	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.050	-0.030	29.227	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.036	0.017	31.431	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	306	TRP	0	0.049	0.010	25.439	0.006	0.006	0.000	0.000	0.000	0.000
304	A	307	SER	0	-0.023	-0.027	27.520	0.004	0.004	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.790	-0.875	28.682	0.028	0.028	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.005	0.006	26.146	0.007	0.007	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.006	-0.005	23.936	0.010	0.010	0.000	0.000	0.000	0.000
308	A	311	ASN	0	0.008	0.003	24.203	0.017	0.017	0.000	0.000	0.000	0.000
309	A	312	ASN	0	0.058	0.021	25.956	0.011	0.011	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.860	-0.937	25.358	0.091	0.091	0.000	0.000	0.000	0.000
311	A	314	HIS	0	0.028	0.014	23.636	0.018	0.018	0.000	0.000	0.000	0.000
312	A	315	LEU	0	-0.027	-0.028	21.955	0.017	0.017	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.928	0.985	20.594	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.023	0.039	20.135	0.023	0.023	0.000	0.000	0.000	0.000
315	A	318	ARG	1	0.900	0.963	17.319	-0.145	-0.145	0.000	0.000	0.000	0.000
316	A	319	SER	0	0.019	0.013	15.451	0.040	0.040	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.056	-0.040	15.969	0.015	0.015	0.000	0.000	0.000	0.000
318	A	321	VAL	0	-0.004	0.026	17.374	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.031	0.026	13.759	0.015	0.015	0.000	0.000	0.000	0.000
320	A	323	THR	0	0.014	-0.012	18.006	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	324	ALA	0	0.000	0.014	14.502	0.020	0.020	0.000	0.000	0.000	0.000
322	A	325	HIS	1	0.823	0.906	12.967	0.003	0.003	0.000	0.000	0.000	0.000
323	A	326	GLY	0	0.054	0.031	17.929	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	327	VAL	0	0.049	0.023	20.610	0.011	0.011	0.000	0.000	0.000	0.000
325	A	328	GLN	0	-0.023	-0.017	19.827	0.010	0.010	0.000	0.000	0.000	0.000
326	A	329	GLN	0	0.002	0.012	15.514	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.037	0.017	17.456	0.024	0.024	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.010	-0.008	13.061	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.030	0.009	9.167	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	333	ALA	0	-0.070	-0.014	11.850	0.096	0.096	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.054	0.027	13.441	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	335	ARG	1	0.849	0.885	11.340	-0.238	-0.238	0.000	0.000	0.000	0.000
333	A	336	PHE	0	0.051	0.028	8.957	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	337	SER	0	0.003	-0.009	10.252	0.178	0.178	0.000	0.000	0.000	0.000
335	A	338	ARG	1	0.983	0.994	8.861	-0.643	-0.643	0.000	0.000	0.000	0.000
336	A	339	THR	0	-0.014	-0.019	5.211	0.269	0.269	0.000	0.000	0.000	0.000
337	A	340	PRO	0	-0.005	0.013	5.895	-0.733	-0.733	0.000	0.000	0.000	0.000
338	A	341	ALA	0	0.061	0.038	4.466	0.675	0.633	-0.001	-0.017	0.060	0.000
339	A	342	GLY	0	-0.005	0.002	3.882	0.520	0.688	0.001	-0.041	-0.128	0.000
340	A	343	PRO	0	-0.008	-0.005	4.503	-0.308	-0.311	-0.001	-0.013	0.016	0.000
341	A	344	VAL	0	0.044	0.021	7.830	-0.135	-0.135	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.974	0.991	7.895	0.843	0.843	0.000	0.000	0.000	0.000
343	A	346	PRO	0	-0.017	-0.027	11.366	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.034	0.020	14.586	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	348	PRO	0	-0.027	-0.010	16.230	0.022	0.022	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.006	0.003	17.783	0.018	0.018	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.008	-0.006	19.865	0.016	0.016	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.027	0.002	20.023	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.057	-0.031	16.801	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	353	PRO	0	0.023	0.015	20.053	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	354	ILE	0	0.018	0.000	21.271	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	ASP	-1	-0.923	-0.953	21.343	-0.201	-0.201	0.000	0.000	0.000	0.000
353	A	356	GLU	-1	-0.958	-0.990	18.988	-0.188	-0.188	0.000	0.000	0.000	0.000
354	A	357	ILE	0	-0.051	-0.021	16.895	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.002	-0.007	12.352	-0.110	-0.110	0.000	0.000	0.000	0.000
356	A	359	TRP	0	-0.053	-0.006	12.712	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)