FMO DATABASE

FMODB ID: LZ299

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2796812.709731
FMO2-HF: Nuclear repulsion	2705203.091906
FMO2-HF: Total energy	-91609.617826
FMO2-MP2: Total energy	-91869.9997

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.
-0.963	0.57	1.182	-1.077	-1.639	-0.001

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 : -0.033 / q_NPA : -0.030

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	-0.037	3.829	0.585	1.570	-0.012	-0.371	-0.603	0.002
4	A	3	LYS	1	0.847	0.933	2.496	-0.940	-0.393	1.195	-0.703	-1.039	-0.003
5	A	4	LEU	0	0.000	-0.003	5.081	-0.081	-0.080	-0.001	-0.003	0.003	0.000
6	A	5	THR	0	-0.004	-0.013	5.739	0.260	0.260	0.000	0.000	0.000	0.000
7	A	6	GLY	0	-0.013	0.007	8.357	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.845	0.917	10.429	1.002	1.002	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.865	0.935	13.067	0.433	0.433	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.020	-0.014	15.710	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.016	0.019	17.721	0.018	0.018	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.006	-0.004	18.755	0.008	0.008	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.055	0.030	21.789	0.009	0.009	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.003	-0.001	24.778	0.012	0.012	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.008	-0.006	22.837	0.015	0.015	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.005	0.009	24.261	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.010	-0.003	26.755	0.006	0.006	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.022	-0.015	25.474	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.032	0.017	21.818	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.061	0.029	21.316	0.008	0.008	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.820	-0.893	21.124	0.077	0.077	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.003	-0.007	19.354	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.024	-0.025	16.974	0.030	0.030	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.005	0.017	16.017	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.790	0.866	16.155	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	25	CYS	0	-0.053	-0.014	12.881	0.050	0.050	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.024	-0.020	11.538	0.011	0.011	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.024	0.010	11.486	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.030	0.022	10.823	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.068	-0.037	5.745	0.259	0.259	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.030	0.006	7.361	-0.366	-0.366	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.020	0.009	9.381	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.003	0.009	12.216	0.069	0.069	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.006	-0.009	15.275	0.005	0.005	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.042	0.018	17.849	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.024	-0.023	20.005	0.014	0.014	0.000	0.000	0.000	0.000
37	A	36	HIS	0	0.057	0.015	23.357	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.005	-0.010	26.588	0.013	0.013	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.021	-0.015	29.265	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.813	0.875	31.788	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.739	-0.864	30.957	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.791	-0.869	30.819	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.865	0.920	28.636	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.012	-0.001	26.099	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.881	0.936	25.915	0.041	0.041	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.864	-0.908	26.730	0.029	0.029	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.018	0.000	21.799	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.011	-0.003	22.148	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.058	-0.025	22.249	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.860	-0.918	22.073	0.089	0.089	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.056	-0.016	16.789	0.013	0.013	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.021	0.015	18.253	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.829	0.886	15.044	0.308	0.308	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.865	-0.908	15.421	-0.337	-0.337	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.021	0.008	17.649	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.010	0.015	20.241	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.020	-0.005	23.371	0.012	0.012	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.014	0.009	23.955	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.031	-0.001	28.633	0.012	0.012	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.005	-0.008	31.729	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.030	0.032	33.320	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.023	-0.006	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.027	0.008	34.231	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.867	-0.933	37.401	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.968	0.987	37.162	0.037	0.037	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.941	0.959	36.834	0.036	0.036	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.038	0.021	36.152	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.033	-0.003	31.574	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.804	0.871	32.190	0.071	0.071	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.013	0.021	33.068	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.017	-0.002	28.005	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.003	0.000	28.301	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.858	-0.902	28.356	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.017	-0.015	29.552	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.033	0.020	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.813	-0.886	24.308	-0.229	-0.229	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.825	0.884	25.105	0.104	0.104	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.931	-0.974	26.211	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.054	-0.017	19.387	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.920	-0.947	21.019	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.075	-0.017	21.349	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.001	-0.008	19.922	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.833	-0.904	15.909	-0.455	-0.455	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.031	-0.019	13.394	0.019	0.019	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.006	0.021	18.116	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.006	-0.008	18.282	0.013	0.013	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.056	-0.034	21.414	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.035	-0.038	23.471	0.025	0.025	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.047	-0.012	25.492	0.009	0.009	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.057	0.028	28.713	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.056	-0.021	31.778	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.016	-0.021	32.827	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.871	0.956	35.178	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.767	-0.877	38.821	0.019	0.019	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.028	-0.002	42.050	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.025	0.006	45.966	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.030	-0.007	48.180	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.023	0.040	52.896	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.735	0.816	44.216	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	99	MET	0	0.041	0.024	50.157	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.029	0.001	48.530	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.874	-0.935	47.557	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.015	0.000	47.119	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.795	-0.863	44.234	0.013	0.013	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.065	-0.042	42.833	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.880	-0.947	42.282	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.930	-0.965	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.074	-0.036	37.509	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.009	-0.001	37.226	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.002	0.006	37.150	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.037	-0.025	34.188	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.011	-0.004	32.811	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.032	0.005	32.513	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.017	-0.014	33.336	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.036	0.039	32.650	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.037	0.025	28.768	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.026	-0.003	29.534	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.058	-0.051	31.796	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.038	0.021	26.926	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.004	-0.031	26.240	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.831	0.895	27.896	0.062	0.062	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.837	-0.899	30.059	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.025	0.014	24.565	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.008	0.008	24.874	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	124	HIS	0	0.015	0.023	25.891	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.020	-0.058	24.384	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.002	0.024	20.614	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.009	0.001	22.403	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.848	0.934	24.936	0.216	0.216	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.821	0.896	19.102	0.327	0.327	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.821	0.921	20.265	0.222	0.222	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.011	-0.022	12.219	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.034	0.019	18.066	0.012	0.012	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.785	0.917	13.220	0.377	0.377	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.015	0.008	18.581	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.011	-0.010	16.587	0.017	0.017	0.000	0.000	0.000	0.000
137	A	136	ASN	0	0.001	-0.008	21.237	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.015	0.008	20.732	0.016	0.016	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.013	-0.007	24.799	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.081	0.026	27.995	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.041	-0.010	28.035	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.063	0.021	43.468	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.005	-0.014	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.051	0.026	39.709	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.072	0.041	41.085	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.002	-0.019	35.556	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.080	-0.043	36.094	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.041	0.028	36.794	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.028	0.019	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.899	0.957	30.118	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.002	-0.006	32.511	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.036	0.018	34.257	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.005	0.011	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	160	ILE	0	0.003	0.001	28.927	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	161	GLY	0	-0.011	0.001	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.000	-0.012	29.141	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.016	-0.029	26.717	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.876	0.929	28.075	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.018	0.011	29.545	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.018	0.014	27.168	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.020	-0.015	25.634	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	168	GLN	0	-0.039	-0.024	26.624	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.897	-0.915	29.318	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	170	ILE	0	0.000	-0.016	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	171	ALA	0	0.056	0.045	23.894	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.008	-0.002	23.491	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.844	0.915	23.882	0.169	0.169	0.000	0.000	0.000	0.000
168	A	174	ASN	0	-0.033	-0.027	18.759	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.009	0.023	19.023	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.037	-0.010	18.059	0.021	0.021	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.029	0.009	20.743	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.027	-0.015	19.619	0.030	0.030	0.000	0.000	0.000	0.000
173	A	179	CYS	0	-0.050	-0.006	22.719	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.044	0.029	18.783	0.015	0.015	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.031	-0.010	23.388	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.015	-0.004	24.529	0.015	0.015	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.019	0.008	26.360	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.009	-0.008	28.959	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.024	0.002	24.647	0.015	0.015	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.867	0.919	27.525	-0.157	-0.157	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.025	-0.018	28.064	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.080	0.032	30.559	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	MET	0	-0.051	-0.031	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	190	THR	0	0.045	0.014	32.175	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	ASP	-1	-0.817	-0.898	32.518	0.125	0.125	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.932	0.974	35.297	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.062	0.003	36.269	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	ASN	0	0.066	0.028	39.827	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.768	-0.894	41.504	0.098	0.098	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.955	0.978	42.482	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.032	-0.011	41.110	0.002	0.002	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.899	0.947	36.927	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.908	-0.963	38.463	0.113	0.113	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.017	-0.014	40.328	0.002	0.002	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.013	-0.020	35.003	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	MET	0	0.009	0.012	32.946	0.009	0.009	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.011	0.021	36.223	0.007	0.007	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.043	-0.012	36.440	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.021	-0.008	30.712	0.002	0.002	0.000	0.000	0.000	0.000
200	A	206	PRO	0	-0.023	-0.005	31.776	0.004	0.004	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.025	-0.009	24.980	0.008	0.008	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.835	0.916	30.402	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.835	0.886	22.973	-0.272	-0.272	0.000	0.000	0.000	0.000
204	A	210	MET	0	-0.040	-0.011	29.300	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.031	0.014	25.199	0.017	0.017	0.000	0.000	0.000	0.000
206	A	212	ILE	0	0.007	-0.010	21.131	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.029	0.003	22.186	0.009	0.009	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.871	-0.950	17.352	0.380	0.380	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.741	-0.828	17.289	0.327	0.327	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.042	-0.020	18.369	0.004	0.004	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.038	0.027	16.206	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	218	PHE	0	0.006	-0.003	13.009	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	219	ALA	0	0.007	0.010	13.621	0.006	0.006	0.000	0.000	0.000	0.000
214	A	220	THR	0	-0.029	-0.030	15.702	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.046	0.021	9.553	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	222	TYR	0	-0.020	-0.003	11.514	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	223	LEU	0	-0.028	-0.013	12.521	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	224	ALA	0	-0.005	-0.009	12.929	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	225	SER	0	-0.007	-0.003	8.957	-0.101	-0.101	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.754	-0.861	8.723	-0.934	-0.934	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.791	-0.902	6.445	-0.956	-0.956	0.000	0.000	0.000	0.000
222	A	228	ALA	0	-0.057	-0.008	10.982	0.126	0.126	0.000	0.000	0.000	0.000
223	A	229	ALA	0	0.009	0.001	13.989	0.021	0.021	0.000	0.000	0.000	0.000
224	A	230	TYR	0	-0.041	-0.020	15.755	0.017	0.017	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.028	0.011	17.656	0.034	0.034	0.000	0.000	0.000	0.000
226	A	232	THR	0	0.074	0.016	19.661	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.037	0.032	22.404	0.012	0.012	0.000	0.000	0.000	0.000
228	A	234	GLN	0	-0.015	0.002	22.614	0.010	0.010	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.010	-0.020	24.200	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.013	0.011	18.601	0.010	0.010	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.010	-0.005	23.157	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	238	ILE	0	0.008	0.011	20.017	0.014	0.014	0.000	0.000	0.000	0.000
233	A	239	ASN	0	0.034	-0.008	24.224	0.007	0.007	0.000	0.000	0.000	0.000
234	A	240	GLY	0	0.064	0.029	26.259	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	241	GLY	0	-0.002	0.000	27.764	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	MET	0	-0.031	0.006	29.866	-0.010	-0.010	0.000	0.000	0.000	0.000

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