FMO DATABASE

FMODB ID: 946K2

Calculation Name: 3GRP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GRP

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2806772.51237
FMO2-HF: Nuclear repulsion	2715162.446715
FMO2-HF: Total energy	-91610.065655
FMO2-MP2: Total energy	-91870.483464

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.93	0.631	0.633	-0.829	-1.364	0

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.024

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	2	PHE	0	-0.037	-0.040	3.871	0.125	1.092	-0.010	-0.408	-0.549	0.002
4	A	3	LYS	1	0.822	0.930	2.583	-1.129	-0.535	0.643	-0.421	-0.815	-0.002
5	A	4	LEU	0	-0.001	-0.006	5.416	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.017	-0.018	5.890	0.234	0.234	0.000	0.000	0.000	0.000
7	A	6	GLY	0	-0.006	0.015	8.601	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.854	0.924	10.853	0.856	0.856	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.828	0.930	13.357	0.395	0.395	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.008	-0.015	15.732	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.008	0.019	17.742	0.023	0.023	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.008	-0.003	18.656	0.009	0.009	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.049	0.027	21.795	0.008	0.008	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.014	0.007	25.215	0.013	0.013	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.011	-0.004	22.777	0.015	0.015	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.016	-0.007	24.415	0.004	0.004	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.032	0.012	26.020	0.003	0.003	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.027	-0.010	25.436	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.019	0.005	22.058	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.070	0.037	21.306	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.833	-0.901	20.966	0.099	0.099	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.002	-0.006	19.159	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.025	-0.019	17.031	0.033	0.033	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.023	0.016	15.955	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.783	0.863	15.864	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	25	CYS	0	-0.045	-0.011	12.774	0.055	0.055	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.032	-0.017	11.364	0.020	0.020	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.015	0.009	11.262	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.031	0.028	10.627	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.068	-0.040	5.897	0.396	0.396	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.036	0.013	7.232	-0.398	-0.398	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.024	-0.003	9.346	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.021	0.017	12.253	0.069	0.069	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.010	-0.007	15.314	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.043	0.010	17.874	0.004	0.004	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.010	-0.006	20.168	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	HIS	0	0.057	0.012	23.387	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.009	-0.017	26.555	0.014	0.014	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.012	-0.010	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.823	0.882	31.491	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.730	-0.838	30.851	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.807	-0.868	30.896	0.013	0.013	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.893	0.921	28.255	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.024	-0.017	26.122	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.888	0.937	25.679	0.029	0.029	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.857	-0.900	26.715	0.040	0.040	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.005	0.002	21.695	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.013	-0.006	21.991	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.049	-0.016	22.208	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.872	-0.922	21.956	0.105	0.105	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.020	-0.009	16.641	0.017	0.017	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.001	0.018	18.078	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.806	0.871	15.068	0.273	0.273	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.850	-0.901	15.467	-0.299	-0.299	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.005	0.004	17.681	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.022	0.019	20.254	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.025	-0.017	23.362	0.015	0.015	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.010	0.005	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.008	-0.029	28.633	0.011	0.011	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.008	-0.006	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.036	0.032	33.114	0.010	0.010	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.022	-0.002	29.694	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.015	0.002	34.116	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.860	-0.923	37.238	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.932	0.970	36.977	0.028	0.028	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.935	0.958	36.988	0.026	0.026	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.040	0.018	35.868	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.014	0.001	31.841	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.810	0.877	32.209	0.061	0.061	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.009	0.013	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.010	0.001	27.814	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.005	-0.006	28.327	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.865	-0.907	28.585	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.031	-0.019	29.442	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.041	0.031	25.177	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.791	-0.870	24.065	-0.212	-0.212	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.814	0.887	25.303	0.089	0.089	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.913	-0.968	26.303	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.053	-0.009	19.400	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.908	-0.937	21.216	-0.302	-0.302	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.071	-0.044	21.647	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.001	-0.016	20.252	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.841	-0.897	16.120	-0.417	-0.417	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.023	-0.018	13.743	0.015	0.015	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.019	0.004	18.453	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.010	-0.011	18.182	0.012	0.012	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.030	-0.025	21.434	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.010	-0.026	23.640	0.028	0.028	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.066	-0.019	25.592	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.035	0.016	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.063	-0.031	31.715	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.006	-0.025	32.722	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.790	0.902	35.640	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.755	-0.879	39.170	0.028	0.028	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.014	0.008	42.171	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.033	-0.006	45.974	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.034	0.005	48.460	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.016	0.017	52.957	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.720	0.816	44.384	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	99	MET	0	0.033	0.025	50.551	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.043	0.009	48.465	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.871	-0.934	47.543	0.013	0.013	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.040	0.007	47.044	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.808	-0.876	44.458	0.021	0.021	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.052	-0.026	42.984	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.870	-0.938	42.149	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.855	-0.922	41.141	0.013	0.013	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.023	-0.009	37.364	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.012	0.003	37.275	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.014	0.014	37.698	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.012	-0.010	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.009	0.000	32.788	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.024	-0.002	32.770	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.020	-0.005	33.517	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.017	0.028	32.607	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.038	0.025	28.754	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.031	-0.017	29.537	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.035	-0.042	31.814	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.030	0.010	27.228	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.015	-0.027	26.637	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.813	0.874	28.164	0.046	0.046	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.824	-0.881	30.227	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.028	0.017	24.804	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.020	0.008	25.153	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	124	HIS	0	0.011	0.007	25.927	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.029	-0.056	24.672	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.003	0.035	20.856	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.014	-0.008	22.512	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.851	0.931	25.183	0.188	0.188	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.797	0.875	19.262	0.293	0.293	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.793	0.903	20.424	0.190	0.190	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.021	-0.040	12.600	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.036	0.014	18.398	0.012	0.012	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.776	0.891	13.241	0.323	0.323	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.015	0.009	19.002	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.011	-0.001	16.935	0.017	0.017	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.007	-0.008	21.584	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.014	0.001	20.799	0.016	0.016	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.028	-0.031	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.064	0.027	28.127	0.008	0.008	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.035	-0.008	28.545	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.074	0.022	43.215	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.002	-0.012	39.344	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.045	0.028	39.702	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.042	0.030	40.974	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.002	-0.015	35.639	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.074	-0.037	35.973	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.033	0.023	36.887	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.018	0.014	35.361	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.867	0.938	30.032	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.013	0.001	32.458	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.038	0.021	34.295	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.006	0.007	28.716	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	160	ILE	0	0.018	0.004	29.072	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	161	GLY	0	-0.009	0.000	30.564	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.001	-0.007	29.183	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.003	-0.018	26.748	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.860	0.919	28.042	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.015	0.016	29.736	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.011	0.002	27.270	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.031	-0.012	25.997	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	168	GLN	0	-0.048	-0.034	26.822	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.887	-0.903	29.579	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	170	ILE	0	0.003	-0.011	24.959	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	171	ALA	0	0.081	0.054	23.645	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.013	-0.004	23.554	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.839	0.907	24.068	0.151	0.151	0.000	0.000	0.000	0.000
168	A	174	ASN	0	0.002	0.006	18.663	0.004	0.004	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.002	0.014	19.106	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.025	-0.003	18.162	0.019	0.019	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.021	0.006	20.824	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.031	-0.027	20.039	0.027	0.027	0.000	0.000	0.000	0.000
173	A	179	CYS	0	-0.031	0.004	23.226	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.016	0.017	19.223	0.015	0.015	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.003	0.005	23.775	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.009	0.014	24.929	0.015	0.015	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.018	0.007	26.784	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.009	-0.009	29.324	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.018	0.008	24.985	0.016	0.016	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.862	0.912	27.339	-0.172	-0.172	0.000	0.000	0.000	0.000
181	A	187	SER	0	0.011	0.003	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.045	0.019	30.641	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	MET	0	-0.069	-0.029	33.541	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	190	THR	0	0.045	0.000	32.119	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	ASP	-1	-0.811	-0.884	32.475	0.137	0.137	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.928	0.971	35.427	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.055	-0.004	36.338	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	194	ASN	0	0.064	0.032	39.933	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.763	-0.882	41.140	0.105	0.105	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.955	0.968	42.337	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.025	-0.012	41.380	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.819	0.902	36.949	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.848	-0.924	38.214	0.124	0.124	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.002	0.002	40.003	0.002	0.002	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.019	-0.021	35.115	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.011	0.007	32.804	0.010	0.010	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.003	0.015	36.014	0.006	0.006	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.035	-0.019	36.704	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.002	0.013	30.631	0.002	0.002	0.000	0.000	0.000	0.000
200	A	206	PRO	0	-0.012	-0.003	31.525	0.003	0.003	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.038	-0.010	24.678	0.007	0.007	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.810	0.900	30.185	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.829	0.877	22.972	-0.291	-0.291	0.000	0.000	0.000	0.000
204	A	210	MET	0	-0.026	-0.010	29.397	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.034	0.019	25.282	0.019	0.019	0.000	0.000	0.000	0.000
206	A	212	ILE	0	-0.005	-0.014	21.070	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.024	0.003	22.097	0.010	0.010	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.860	-0.945	17.106	0.417	0.417	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.752	-0.838	17.186	0.349	0.349	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.010	-0.007	18.336	0.004	0.004	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.024	0.039	16.202	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	218	PHE	0	0.025	0.005	12.708	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.002	0.008	13.693	0.004	0.004	0.000	0.000	0.000	0.000
214	A	220	THR	0	-0.036	-0.047	16.055	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.037	0.011	9.833	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	222	TYR	0	-0.035	-0.006	11.566	-0.092	-0.092	0.000	0.000	0.000	0.000
217	A	223	LEU	0	-0.019	-0.010	12.725	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	224	ALA	0	-0.012	-0.010	13.137	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	225	SER	0	-0.004	0.000	9.129	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.738	-0.832	9.054	-0.716	-0.716	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.794	-0.898	6.664	-0.482	-0.482	0.000	0.000	0.000	0.000
222	A	228	ALA	0	-0.020	-0.001	11.130	0.123	0.123	0.000	0.000	0.000	0.000
223	A	229	ALA	0	-0.001	-0.004	13.810	0.011	0.011	0.000	0.000	0.000	0.000
224	A	230	TYR	0	-0.044	-0.018	15.609	0.010	0.010	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.021	0.005	17.706	0.032	0.032	0.000	0.000	0.000	0.000
226	A	232	THR	0	0.065	0.025	19.528	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.042	0.034	22.365	0.013	0.013	0.000	0.000	0.000	0.000
228	A	234	GLN	0	0.008	0.006	22.914	0.009	0.009	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.015	-0.031	24.903	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.030	0.028	18.643	0.009	0.009	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.012	0.007	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	238	ILE	0	-0.013	-0.001	20.337	0.018	0.018	0.000	0.000	0.000	0.000
233	A	239	ASN	0	0.054	0.008	24.557	0.006	0.006	0.000	0.000	0.000	0.000
234	A	240	GLY	0	0.070	0.031	26.533	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.004	0.004	27.938	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	MET	0	-0.049	-0.009	29.890	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)