FMO DATABASE

FMODB ID: ZVG3N

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4827261.419865
FMO2-HF: Nuclear repulsion	4693545.736933
FMO2-HF: Total energy	-133715.682933
FMO2-MP2: Total energy	-134101.085036

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.
-2.1	-0.717	-0.011	-0.817	-0.554	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 : -0.026

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	-0.062	-0.031	3.804	-1.035	-0.014	-0.013	-0.650	-0.358	0.001
4	A	7	LEU	0	-0.003	-0.004	6.634	0.129	0.129	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.006	0.008	3.624	-0.028	0.208	0.003	-0.096	-0.142	0.000
6	A	9	GLY	0	-0.028	-0.016	5.727	0.579	0.579	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.020	-0.002	8.564	0.295	0.295	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.888	0.970	11.003	0.485	0.485	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.003	-0.006	12.808	0.074	0.074	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.037	0.023	15.216	0.004	0.004	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.741	-0.850	18.019	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.040	0.017	19.810	0.012	0.012	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.007	-0.002	23.598	0.011	0.011	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.059	-0.042	23.838	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.009	-0.014	25.087	0.010	0.010	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.051	0.034	25.359	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.052	0.012	23.326	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.025	0.011	21.754	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	22	PRO	0	0.015	-0.005	19.716	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.019	0.023	18.452	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.040	0.021	17.528	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.036	0.013	15.774	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.080	-0.024	13.931	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.035	0.025	12.549	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.029	0.007	11.264	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.003	0.003	9.443	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.879	-0.915	7.997	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.054	-0.044	7.335	0.020	0.020	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.005	-0.008	4.821	-0.600	-0.600	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.027	0.018	5.433	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.795	-0.865	8.493	-0.740	-0.740	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.018	-0.015	9.994	0.146	0.146	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.031	-0.018	13.027	0.020	0.020	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.784	0.880	16.114	0.238	0.238	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.034	0.019	19.323	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.780	0.848	22.593	0.172	0.172	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.910	0.979	25.725	0.135	0.135	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.098	0.042	28.297	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.060	-0.018	29.441	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.039	-0.018	29.009	0.004	0.004	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.002	-0.001	30.092	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.029	-0.010	26.022	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.023	0.017	28.851	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.016	-0.006	25.169	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.032	-0.026	25.918	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.704	-0.840	21.641	-0.172	-0.172	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.797	-0.851	20.685	-0.107	-0.107	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.759	0.838	21.451	0.083	0.083	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.836	-0.907	21.587	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.001	-0.009	17.856	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.003	0.004	16.966	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	55	HIS	0	0.002	-0.018	16.877	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.714	0.815	12.670	0.149	0.149	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.058	-0.028	10.722	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.763	0.891	10.872	0.192	0.192	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.842	0.889	11.206	0.605	0.605	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.002	0.004	15.867	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.028	0.014	19.146	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.855	-0.925	21.833	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.026	-0.010	25.002	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.849	-0.913	27.206	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.058	0.029	27.939	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.850	0.916	31.111	0.101	0.101	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.080	-0.051	33.818	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.010	-0.013	35.101	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.021	0.006	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.045	0.026	30.863	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.063	0.033	29.210	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	MET	0	0.006	0.009	24.222	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.014	0.021	24.955	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.890	-0.950	25.918	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.048	-0.041	19.296	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.055	0.014	20.917	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.004	0.006	21.176	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.871	0.940	19.308	0.225	0.225	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.052	-0.036	16.888	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.769	-0.864	14.129	-0.520	-0.520	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.007	-0.016	15.687	0.043	0.043	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.011	0.006	18.111	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.017	-0.022	18.622	0.017	0.017	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.733	-0.870	21.199	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.073	-0.023	23.444	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.064	-0.018	26.151	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.933	0.965	29.647	0.079	0.079	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.125	0.078	32.415	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.010	-0.001	33.496	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.114	-0.082	32.887	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.020	0.000	28.585	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.677	-0.813	31.059	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.833	0.944	33.326	0.090	0.090	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.073	-0.030	31.554	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.034	0.013	32.528	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.030	-0.016	26.668	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.114	0.048	28.929	0.008	0.008	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.008	-0.004	28.486	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.893	-0.940	29.568	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.885	-0.944	31.136	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.086	-0.066	25.813	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.022	0.026	27.100	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.053	-0.022	28.559	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.068	-0.027	26.208	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.015	-0.003	20.707	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.058	0.052	25.047	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.858	0.936	17.957	0.263	0.263	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.036	-0.003	20.242	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.030	0.007	18.549	0.024	0.024	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.015	-0.019	21.168	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.029	0.019	21.269	0.019	0.019	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.754	0.834	23.235	0.129	0.129	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.004	0.025	23.164	0.008	0.008	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.057	-0.025	26.307	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.039	0.026	29.917	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	TRP	0	-0.026	-0.033	32.212	0.006	0.006	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.055	0.033	31.986	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.079	-0.060	30.515	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.878	-0.925	34.206	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.024	0.003	37.581	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.038	-0.032	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.011	-0.013	39.719	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.040	0.049	37.009	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.012	-0.003	36.894	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.050	-0.032	38.981	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.036	-0.015	36.967	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.014	-0.002	35.943	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	HIS	0	0.006	0.015	33.334	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.738	-0.870	30.761	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.042	0.015	32.946	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.003	-0.004	36.290	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	TYR	0	0.039	0.014	31.410	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.007	0.005	32.710	0.002	0.002	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.090	-0.064	36.347	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.054	-0.032	38.816	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.012	0.015	35.077	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.004	0.012	38.489	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.008	-0.005	35.967	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.011	0.007	37.932	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.025	-0.017	39.160	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.013	0.015	40.032	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.033	-0.025	34.630	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.000	-0.009	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.008	0.001	42.099	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.000	0.001	45.569	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.833	-0.895	48.565	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.813	0.891	46.257	0.006	0.006	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.012	-0.003	45.474	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.011	0.015	41.814	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.016	-0.007	38.876	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.003	0.007	35.197	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.040	0.025	32.000	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.053	-0.037	29.785	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.044	-0.040	27.310	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.022	0.001	25.566	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.006	0.011	27.066	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.026	0.004	28.576	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.791	-0.906	26.736	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.071	-0.037	22.786	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.009	0.000	23.633	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.023	0.010	25.346	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.048	0.023	25.600	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.072	-0.049	20.015	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.007	-0.013	18.247	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.001	0.033	21.091	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.042	0.009	20.389	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.047	-0.005	15.510	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.037	-0.016	17.912	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.037	0.002	19.966	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.010	0.007	16.117	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.016	-0.001	14.091	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.028	-0.004	16.557	0.014	0.014	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.019	-0.002	19.701	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.043	-0.024	13.327	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.024	-0.018	16.457	0.015	0.015	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.871	-0.903	17.942	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.842	0.903	15.716	0.358	0.358	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.953	-0.962	14.903	-0.315	-0.315	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.836	0.914	18.294	0.103	0.103	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.034	-0.043	21.504	0.005	0.005	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.040	-0.022	21.615	0.003	0.003	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.063	-0.034	22.667	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.010	0.009	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.005	-0.017	23.157	0.015	0.015	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.001	0.001	24.754	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.040	-0.016	22.642	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.801	-0.906	25.756	-0.115	-0.115	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.022	-0.005	25.026	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.082	0.040	27.145	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	MET	0	-0.025	-0.010	28.133	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.024	-0.004	30.189	0.006	0.006	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.843	-0.918	31.077	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.025	-0.010	28.541	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.001	-0.013	29.385	0.007	0.007	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.020	-0.024	31.649	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.045	-0.023	29.254	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.064	-0.023	26.861	0.006	0.006	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.014	-0.001	30.851	0.007	0.007	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.032	0.022	33.182	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.013	0.015	33.903	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	MET	0	0.042	0.017	36.348	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.039	0.027	37.077	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.057	-0.034	38.116	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	MET	0	0.012	0.001	39.829	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.919	0.955	42.546	0.016	0.016	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.039	-0.020	43.969	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.036	-0.016	43.032	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.002	0.015	46.640	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.043	-0.027	44.622	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.058	-0.019	42.338	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.882	0.928	46.446	0.002	0.002	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.920	-0.956	48.039	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.049	-0.021	48.936	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.884	0.938	43.789	0.014	0.014	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.814	-0.892	44.972	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.068	-0.029	45.944	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.010	0.003	39.283	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.036	0.014	40.596	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.039	-0.035	35.947	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.760	-0.881	38.640	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.043	0.019	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.008	0.015	43.062	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.002	0.003	43.548	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.003	0.008	43.968	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.019	0.013	42.472	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.057	-0.022	35.144	0.004	0.004	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.869	0.928	39.897	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.044	-0.014	37.699	0.003	0.003	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.013	-0.005	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.892	-0.929	42.416	0.007	0.007	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.055	-0.044	41.860	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.027	-0.006	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.842	-0.891	42.141	0.018	0.018	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.003	-0.012	43.605	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.795	0.910	38.543	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	236	TYR	0	-0.002	-0.021	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.041	0.002	37.993	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	ALA	0	-0.004	-0.017	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.028	-0.020	37.151	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.033	0.006	36.907	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.022	0.006	37.905	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.017	0.005	37.279	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.868	-0.928	37.798	0.028	0.028	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.045	0.017	41.097	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.032	-0.015	39.297	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.036	-0.001	36.074	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.012	0.006	41.050	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.007	0.009	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.004	0.011	41.501	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.019	-0.005	42.278	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.047	0.004	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.037	-0.002	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.030	0.030	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.027	-0.017	45.462	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.087	-0.056	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.067	-0.033	49.745	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	SER	0	-0.001	0.005	51.417	0.002	0.002	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.007	-0.010	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.060	-0.038	53.277	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.883	-0.931	54.930	0.017	0.017	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.037	-0.014	50.673	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	PRO	0	0.012	0.015	53.500	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	THR	0	0.024	0.007	51.932	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	GLN	0	0.007	-0.010	44.012	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.004	0.005	49.337	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.894	-0.941	51.549	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.010	0.000	50.208	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.031	-0.011	52.530	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	GLY	0	0.038	0.022	55.157	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	TYR	0	-0.042	-0.052	47.922	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	PRO	0	-0.010	-0.010	51.836	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	0.040	0.027	53.430	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	MET	0	-0.005	0.006	49.051	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	TYR	0	-0.042	-0.017	46.785	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.873	-0.925	50.042	0.007	0.007	0.000	0.000	0.000	0.000
273	A	276	ILE	0	-0.030	-0.018	51.394	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.028	-0.027	46.376	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ALA	0	0.004	-0.011	47.956	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.895	-0.926	48.995	0.014	0.014	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.861	0.924	49.051	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.046	0.017	42.192	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.034	0.040	46.198	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.091	-0.054	48.319	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ARG	1	0.944	0.972	46.072	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.029	-0.025	43.375	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	ARG	1	0.824	0.870	35.259	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.830	-0.890	38.852	0.037	0.037	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.819	-0.879	40.018	0.028	0.028	0.000	0.000	0.000	0.000
286	A	289	TRP	0	0.001	-0.011	41.353	0.004	0.004	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.048	-0.051	35.271	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.746	0.853	37.739	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.041	-0.008	39.664	0.002	0.002	0.000	0.000	0.000	0.000
290	A	293	PHE	0	0.007	0.005	38.989	0.002	0.002	0.000	0.000	0.000	0.000
291	A	294	ALA	0	0.018	0.034	36.014	0.003	0.003	0.000	0.000	0.000	0.000
292	A	295	GLY	0	-0.070	-0.041	34.251	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	THR	0	-0.029	-0.011	35.318	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.911	-0.955	35.525	0.058	0.058	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.001	-0.025	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	CYS	0	-0.070	-0.024	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.016	0.012	36.474	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.014	-0.006	32.106	0.003	0.003	0.000	0.000	0.000	0.000
299	A	302	PRO	0	0.024	0.011	33.231	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.009	0.003	33.294	0.001	0.001	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.061	-0.025	29.449	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.040	0.017	31.431	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	306	TRP	0	0.047	0.007	25.649	0.005	0.005	0.000	0.000	0.000	0.000
304	A	307	SER	0	-0.018	-0.023	27.520	0.003	0.003	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.771	-0.848	28.682	0.027	0.027	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.002	0.007	26.200	0.007	0.007	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.016	-0.006	23.925	0.010	0.010	0.000	0.000	0.000	0.000
308	A	311	ASN	0	0.007	-0.001	24.203	0.016	0.016	0.000	0.000	0.000	0.000
309	A	312	ASN	0	0.071	0.033	26.079	0.011	0.011	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.826	-0.914	25.358	0.088	0.088	0.000	0.000	0.000	0.000
311	A	314	HIS	0	0.028	0.015	24.247	0.019	0.019	0.000	0.000	0.000	0.000
312	A	315	LEU	0	-0.016	-0.027	21.953	0.016	0.016	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.856	0.950	20.594	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.010	0.026	20.135	0.021	0.021	0.000	0.000	0.000	0.000
315	A	318	ARG	1	0.898	0.951	18.032	-0.139	-0.139	0.000	0.000	0.000	0.000
316	A	319	SER	0	0.041	0.014	15.054	0.037	0.037	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.050	-0.020	15.969	0.017	0.017	0.000	0.000	0.000	0.000
318	A	321	VAL	0	0.009	0.024	17.374	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.017	0.025	13.441	0.014	0.014	0.000	0.000	0.000	0.000
320	A	323	THR	0	0.026	-0.009	18.006	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.011	0.011	14.581	0.019	0.019	0.000	0.000	0.000	0.000
322	A	325	HIS	1	0.822	0.886	12.804	0.011	0.011	0.000	0.000	0.000	0.000
323	A	326	GLY	0	0.053	0.032	17.929	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	327	VAL	0	0.041	0.017	20.614	0.011	0.011	0.000	0.000	0.000	0.000
325	A	328	GLN	0	-0.019	-0.007	19.827	0.006	0.006	0.000	0.000	0.000	0.000
326	A	329	GLN	0	0.005	0.008	15.653	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.042	0.019	17.456	0.023	0.023	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.014	-0.008	13.123	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.036	0.015	9.112	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	333	ALA	0	-0.073	-0.015	11.850	0.093	0.093	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.055	0.025	13.318	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	335	ARG	1	0.840	0.891	11.326	-0.238	-0.238	0.000	0.000	0.000	0.000
333	A	336	PHE	0	0.049	0.024	8.950	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	337	SER	0	0.006	-0.006	10.252	0.170	0.170	0.000	0.000	0.000	0.000
335	A	338	ARG	1	0.976	0.989	9.058	-0.685	-0.685	0.000	0.000	0.000	0.000
336	A	339	THR	0	-0.009	-0.012	5.299	0.243	0.243	0.000	0.000	0.000	0.000
337	A	340	PRO	0	-0.002	0.008	6.224	-0.654	-0.654	0.000	0.000	0.000	0.000
338	A	341	ALA	0	0.052	0.035	4.466	0.695	0.654	-0.001	-0.017	0.060	0.000
339	A	342	GLY	0	0.000	0.004	3.863	0.471	0.640	0.001	-0.041	-0.129	0.000
340	A	343	PRO	0	0.000	-0.005	4.503	-0.278	-0.280	-0.001	-0.013	0.015	0.000
341	A	344	VAL	0	0.042	0.022	7.830	-0.129	-0.129	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.949	0.995	7.684	0.899	0.899	0.000	0.000	0.000	0.000
343	A	346	PRO	0	-0.001	-0.013	11.366	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.027	0.015	14.587	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	348	PRO	0	-0.003	-0.001	15.994	0.021	0.021	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.001	0.001	17.784	0.019	0.019	0.000	0.000	0.000	0.000
347	A	350	ALA	0	-0.003	-0.012	19.865	0.017	0.017	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.027	0.003	20.023	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.032	-0.010	16.693	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	353	PRO	0	0.023	-0.005	20.053	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	354	ILE	0	0.018	0.006	21.241	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	ASP	-1	-0.917	-0.954	21.343	-0.197	-0.197	0.000	0.000	0.000	0.000
353	A	356	GLU	-1	-0.978	-0.992	18.873	-0.187	-0.187	0.000	0.000	0.000	0.000
354	A	357	ILE	0	-0.053	-0.027	16.850	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.003	-0.001	12.556	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	359	TRP	0	-0.056	-0.022	12.735	0.056	0.056	0.000	0.000	0.000	0.000

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