FMO DATABASE

FMODB ID: YV962

Calculation Name: 3P2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P2M

Chain ID: A

ChEMBL ID:

UniProt ID: P71702

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

Apendix: None

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3774798.7884
FMO2-HF: Nuclear repulsion	3670106.150654
FMO2-HF: Total energy	-104692.637746
FMO2-MP2: Total energy	-105004.271427

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:38:GLU)

Summations of interaction energy for fragment #1(A:38:GLU)

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.
41.977	44.203	-0.02	-0.954	-1.251	0.007

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.961 / q_NPA : -0.986

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	40	THR	0	0.020	-0.017	3.616	1.610	3.754	-0.019	-0.943	-1.181	0.007
4	A	41	GLY	0	-0.006	0.035	5.747	-3.153	-3.153	0.000	0.000	0.000	0.000
5	A	42	LEU	0	-0.041	-0.039	5.010	0.080	0.080	0.000	0.000	0.000	0.000
6	A	43	ASP	-1	-0.784	-0.902	8.924	19.469	19.469	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.831	-0.889	11.459	19.532	19.532	0.000	0.000	0.000	0.000
8	A	45	PHE	0	0.029	0.001	13.386	0.124	0.124	0.000	0.000	0.000	0.000
9	A	46	ALA	0	0.009	0.016	9.767	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	47	LEU	0	-0.058	-0.043	7.311	-0.106	-0.106	0.000	0.000	0.000	0.000
11	A	48	LEU	0	0.042	0.030	11.431	-0.582	-0.582	0.000	0.000	0.000	0.000
12	A	49	ALA	0	0.076	0.038	13.986	-1.011	-1.011	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.819	-0.894	9.198	32.755	32.755	0.000	0.000	0.000	0.000
14	A	51	ASN	0	-0.016	-0.012	14.130	-0.898	-0.898	0.000	0.000	0.000	0.000
15	A	52	ALA	0	0.051	0.031	16.653	-0.906	-0.906	0.000	0.000	0.000	0.000
16	A	53	GLU	-1	-0.877	-0.952	17.086	15.850	15.850	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.037	-0.007	16.709	-0.440	-0.440	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.014	0.017	19.188	-0.713	-0.713	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.064	-0.026	21.818	-0.695	-0.695	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.002	0.025	22.858	-0.666	-0.666	0.000	0.000	0.000	0.000
21	A	58	ASN	0	-0.066	-0.036	22.646	0.349	0.349	0.000	0.000	0.000	0.000
22	A	59	GLY	0	-0.004	-0.001	24.320	-0.336	-0.336	0.000	0.000	0.000	0.000
23	A	60	PRO	0	-0.041	-0.029	23.180	0.622	0.622	0.000	0.000	0.000	0.000
24	A	61	LEU	0	0.012	0.006	17.609	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	62	PRO	0	0.022	0.016	21.692	-0.326	-0.326	0.000	0.000	0.000	0.000
26	A	63	GLU	-1	-0.905	-0.948	22.614	11.944	11.944	0.000	0.000	0.000	0.000
27	A	64	VAL	0	-0.028	-0.012	20.530	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.827	-0.876	22.357	11.886	11.886	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.781	0.866	18.522	-15.527	-15.527	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.047	-0.022	22.716	-0.296	-0.296	0.000	0.000	0.000	0.000
31	A	68	GLN	0	-0.027	-0.035	25.370	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	69	ALA	0	0.066	0.053	28.034	-0.247	-0.247	0.000	0.000	0.000	0.000
33	A	70	GLY	0	-0.045	0.015	29.983	0.040	0.040	0.000	0.000	0.000	0.000
34	A	71	ALA	0	-0.025	-0.028	30.270	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	72	ILE	0	0.001	-0.023	28.056	0.270	0.270	0.000	0.000	0.000	0.000
36	A	73	SER	0	0.004	-0.003	23.547	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	74	ALA	0	-0.001	-0.008	24.880	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	75	LEU	0	0.001	0.018	19.383	0.253	0.253	0.000	0.000	0.000	0.000
39	A	76	ARG	1	0.821	0.895	23.587	-11.174	-11.174	0.000	0.000	0.000	0.000
40	A	77	TRP	0	-0.008	-0.015	19.421	0.619	0.619	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.010	-0.031	25.884	-0.450	-0.450	0.000	0.000	0.000	0.000
42	A	79	GLY	0	-0.002	-0.036	27.785	-0.400	-0.400	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.011	-0.029	30.569	0.173	0.173	0.000	0.000	0.000	0.000
44	A	81	ALA	0	-0.015	0.084	31.346	0.077	0.077	0.000	0.000	0.000	0.000
45	A	82	PRO	0	-0.067	-0.010	31.058	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	83	ARG	1	0.861	0.893	32.991	-8.916	-8.916	0.000	0.000	0.000	0.000
47	A	84	VAL	0	-0.014	0.004	30.977	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	85	ILE	0	0.028	0.014	30.519	0.356	0.356	0.000	0.000	0.000	0.000
49	A	86	PHE	0	0.017	0.002	26.681	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.012	-0.011	27.436	0.322	0.322	0.000	0.000	0.000	0.000
51	A	88	HIS	0	0.001	0.007	23.655	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.047	0.016	24.887	-0.529	-0.529	0.000	0.000	0.000	0.000
53	A	90	GLY	0	0.006	0.003	24.775	0.366	0.366	0.000	0.000	0.000	0.000
54	A	91	GLY	0	0.017	0.017	22.595	0.126	0.126	0.000	0.000	0.000	0.000
55	A	92	GLN	0	-0.040	-0.017	20.175	0.650	0.650	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.025	-0.011	16.601	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	94	ALA	0	0.032	0.008	20.801	0.018	0.018	0.000	0.000	0.000	0.000
58	A	95	HIS	1	0.827	0.875	16.324	-18.629	-18.629	0.000	0.000	0.000	0.000
59	A	96	THR	0	-0.117	-0.043	18.051	0.227	0.227	0.000	0.000	0.000	0.000
60	A	97	TRP	0	0.026	0.000	19.744	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.794	-0.861	16.508	17.800	17.800	0.000	0.000	0.000	0.000
62	A	99	THR	0	-0.016	-0.013	18.759	-0.728	-0.728	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.017	0.000	20.314	-0.447	-0.447	0.000	0.000	0.000	0.000
64	A	101	ILE	0	-0.002	-0.009	23.119	-0.517	-0.517	0.000	0.000	0.000	0.000
65	A	102	VAL	0	-0.021	0.000	19.852	-0.224	-0.224	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.012	-0.006	23.156	-0.365	-0.365	0.000	0.000	0.000	0.000
67	A	104	LEU	0	-0.044	-0.029	25.036	-0.545	-0.545	0.000	0.000	0.000	0.000
68	A	105	GLY	0	-0.031	-0.003	27.431	0.188	0.188	0.000	0.000	0.000	0.000
69	A	106	GLU	-1	-0.865	-0.929	29.745	9.558	9.558	0.000	0.000	0.000	0.000
70	A	107	PRO	0	0.009	0.010	28.755	0.348	0.348	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.016	-0.011	27.525	-0.327	-0.327	0.000	0.000	0.000	0.000
72	A	109	LEU	0	0.019	-0.001	27.701	0.364	0.364	0.000	0.000	0.000	0.000
73	A	110	ALA	0	0.001	0.020	23.794	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	111	VAL	0	0.023	-0.003	25.048	0.293	0.293	0.000	0.000	0.000	0.000
75	A	112	ASP	-1	-0.806	-0.894	21.677	14.747	14.747	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.014	0.016	24.705	-0.507	-0.507	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.068	0.021	26.136	0.410	0.410	0.000	0.000	0.000	0.000
78	A	115	GLY	0	0.021	0.012	26.225	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	116	HIS	0	-0.058	-0.036	22.706	0.581	0.581	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.061	0.032	19.305	-0.127	-0.127	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.031	-0.015	16.682	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	119	SER	0	0.003	-0.006	21.531	-0.468	-0.468	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.022	-0.001	24.730	0.245	0.245	0.000	0.000	0.000	0.000
84	A	121	TRP	0	-0.019	-0.007	21.595	-0.229	-0.229	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.826	0.867	27.744	-9.189	-9.189	0.000	0.000	0.000	0.000
86	A	123	GLU	-1	-0.955	-0.970	28.720	10.263	10.263	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.801	-0.857	31.726	8.627	8.627	0.000	0.000	0.000	0.000
88	A	125	GLY	0	-0.028	-0.027	31.522	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	126	ASN	0	0.004	0.019	32.607	0.230	0.230	0.000	0.000	0.000	0.000
90	A	127	TYR	0	-0.005	-0.032	28.398	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	128	SER	0	0.016	0.002	32.282	0.076	0.076	0.000	0.000	0.000	0.000
92	A	129	PRO	0	0.002	-0.006	34.564	0.035	0.035	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.087	0.035	35.672	0.160	0.160	0.000	0.000	0.000	0.000
94	A	131	LEU	0	-0.018	0.005	35.665	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	132	ASN	0	-0.021	-0.034	31.612	0.020	0.020	0.000	0.000	0.000	0.000
96	A	133	SER	0	-0.017	-0.033	34.266	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	134	GLU	-1	-0.945	-0.966	36.792	7.707	7.707	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.041	-0.028	33.476	0.011	0.011	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.013	-0.012	30.576	0.089	0.089	0.000	0.000	0.000	0.000
100	A	137	ALA	0	0.028	0.019	34.498	0.028	0.028	0.000	0.000	0.000	0.000
101	A	138	PRO	0	-0.027	-0.018	37.143	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.036	0.011	31.359	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.019	-0.018	32.091	0.125	0.125	0.000	0.000	0.000	0.000
104	A	141	ARG	1	0.815	0.895	35.296	-7.639	-7.639	0.000	0.000	0.000	0.000
105	A	142	GLU	-1	-0.985	-0.981	34.293	9.022	9.022	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.035	-0.022	30.020	0.091	0.091	0.000	0.000	0.000	0.000
107	A	144	ALA	0	-0.010	-0.036	32.433	0.062	0.062	0.000	0.000	0.000	0.000
108	A	145	PRO	0	0.010	0.021	34.453	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.037	-0.022	37.633	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	147	ALA	0	-0.051	-0.014	34.753	0.003	0.003	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.802	-0.878	36.548	8.053	8.053	0.000	0.000	0.000	0.000
112	A	149	PHE	0	0.017	0.004	34.969	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	150	VAL	0	0.012	0.009	33.031	0.258	0.258	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.008	-0.006	29.712	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	152	GLY	0	0.042	0.035	30.010	0.323	0.323	0.000	0.000	0.000	0.000
116	A	153	MET	0	-0.049	0.006	25.872	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	154	SER	0	0.006	-0.025	28.594	0.182	0.182	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.006	-0.002	28.569	-0.261	-0.261	0.000	0.000	0.000	0.000
119	A	156	GLY	0	0.088	0.030	29.428	-0.284	-0.284	0.000	0.000	0.000	0.000
120	A	157	GLY	0	-0.037	-0.011	30.559	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	158	LEU	0	0.033	0.010	33.152	-0.284	-0.284	0.000	0.000	0.000	0.000
122	A	159	THR	0	-0.025	-0.007	32.219	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	160	ALA	0	0.011	0.015	33.970	-0.197	-0.197	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.003	0.006	35.804	-0.193	-0.193	0.000	0.000	0.000	0.000
125	A	162	ARG	1	0.798	0.899	38.409	-7.633	-7.633	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.010	-0.018	36.051	-0.195	-0.195	0.000	0.000	0.000	0.000
127	A	164	ALA	0	0.006	0.008	39.146	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	165	ALA	0	-0.025	0.001	41.295	-0.178	-0.178	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.072	-0.044	41.160	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	167	ALA	0	-0.026	-0.018	41.203	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	168	PRO	0	0.033	0.025	42.486	0.116	0.116	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.862	-0.897	43.946	7.274	7.274	0.000	0.000	0.000	0.000
133	A	170	LEU	0	-0.017	-0.012	38.455	0.063	0.063	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.050	-0.013	38.184	0.232	0.232	0.000	0.000	0.000	0.000
135	A	172	GLY	0	0.039	0.040	40.132	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.816	-0.891	39.221	7.556	7.556	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.015	-0.004	35.844	0.265	0.265	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.015	0.008	33.386	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.037	-0.010	33.627	0.284	0.284	0.000	0.000	0.000	0.000
140	A	177	VAL	0	0.031	-0.012	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.730	-0.855	30.300	10.287	10.287	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.067	-0.036	32.212	0.151	0.151	0.000	0.000	0.000	0.000
143	A	180	THR	0	0.060	0.034	34.280	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.043	0.012	37.458	0.196	0.196	0.000	0.000	0.000	0.000
145	A	182	SER	0	0.008	-0.017	39.332	0.060	0.060	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.012	0.001	36.267	0.034	0.034	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.043	-0.023	32.176	0.230	0.230	0.000	0.000	0.000	0.000
148	A	185	GLN	0	-0.020	0.000	35.552	0.128	0.128	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.872	0.906	37.753	-8.136	-8.136	0.000	0.000	0.000	0.000
150	A	187	HIS	0	0.004	-0.004	29.693	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	188	ALA	0	-0.019	-0.018	34.459	0.124	0.124	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.901	-0.944	35.458	7.700	7.700	0.000	0.000	0.000	0.000
153	A	190	LEU	0	-0.062	-0.033	35.109	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	191	THR	0	-0.081	-0.041	30.884	0.199	0.199	0.000	0.000	0.000	0.000
155	A	192	ALA	0	-0.017	0.012	32.806	0.214	0.214	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-1.026	-1.004	30.652	9.873	9.873	0.000	0.000	0.000	0.000
157	A	205	ARG	1	1.005	0.999	19.365	-12.857	-12.857	0.000	0.000	0.000	0.000
158	A	206	GLU	-1	-0.853	-0.928	16.987	15.215	15.215	0.000	0.000	0.000	0.000
159	A	207	PHE	0	-0.017	-0.008	13.444	-0.323	-0.323	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.030	0.025	12.121	0.849	0.849	0.000	0.000	0.000	0.000
161	A	209	SER	0	-0.007	-0.017	7.251	1.914	1.914	0.000	0.000	0.000	0.000
162	A	210	PHE	0	0.049	0.036	5.698	-0.850	-0.850	0.000	0.000	0.000	0.000
163	A	211	GLN	0	-0.019	-0.029	6.853	2.959	2.959	0.000	0.000	0.000	0.000
164	A	212	ALA	0	0.020	0.015	8.227	-1.472	-1.472	0.000	0.000	0.000	0.000
165	A	213	MET	0	-0.049	-0.011	11.143	-1.220	-1.220	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.021	0.009	7.853	-1.067	-1.067	0.000	0.000	0.000	0.000
167	A	215	ASP	-1	-0.818	-0.912	11.378	22.800	22.800	0.000	0.000	0.000	0.000
168	A	216	LEU	0	-0.044	0.001	13.718	-1.372	-1.372	0.000	0.000	0.000	0.000
169	A	217	THR	0	-0.039	-0.045	14.073	-0.772	-0.772	0.000	0.000	0.000	0.000
170	A	218	ILE	0	-0.014	-0.002	11.922	-0.493	-0.493	0.000	0.000	0.000	0.000
171	A	219	ALA	0	-0.018	-0.011	16.081	-0.901	-0.901	0.000	0.000	0.000	0.000
172	A	220	ALA	0	-0.039	-0.016	19.377	-0.763	-0.763	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.044	-0.019	19.134	-0.832	-0.832	0.000	0.000	0.000	0.000
174	A	222	PRO	0	0.029	0.016	18.295	0.772	0.772	0.000	0.000	0.000	0.000
175	A	223	HIS	0	-0.037	-0.012	18.533	0.782	0.782	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.820	0.901	17.088	-16.900	-16.900	0.000	0.000	0.000	0.000
177	A	225	ASP	-1	-0.797	-0.880	13.526	24.668	24.668	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.089	0.028	10.373	0.446	0.446	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.923	0.993	9.135	-26.533	-26.533	0.000	0.000	0.000	0.000
180	A	228	SER	0	0.000	-0.048	10.067	1.006	1.006	0.000	0.000	0.000	0.000
181	A	229	LEU	0	-0.021	0.005	12.419	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	230	ARG	1	0.852	0.902	4.543	-48.783	-48.701	-0.001	-0.011	-0.070	0.000
183	A	231	ARG	1	0.806	0.896	8.978	-22.679	-22.679	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.025	0.014	10.265	-0.809	-0.809	0.000	0.000	0.000	0.000
185	A	233	VAL	0	0.008	-0.006	10.571	-1.318	-1.318	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.039	-0.001	7.957	-0.191	-0.191	0.000	0.000	0.000	0.000
187	A	235	HIS	0	-0.006	-0.014	9.972	-1.231	-1.231	0.000	0.000	0.000	0.000
188	A	236	ASN	0	-0.012	0.003	13.277	-1.988	-1.988	0.000	0.000	0.000	0.000
189	A	237	SER	0	-0.057	-0.015	11.435	-0.832	-0.832	0.000	0.000	0.000	0.000
190	A	238	ARG	1	0.966	0.974	11.934	-15.517	-15.517	0.000	0.000	0.000	0.000
191	A	239	ARG	1	0.857	0.938	6.725	-27.206	-27.206	0.000	0.000	0.000	0.000
192	A	240	LEU	0	-0.021	-0.012	11.925	-0.923	-0.923	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.853	-0.935	13.843	16.753	16.753	0.000	0.000	0.000	0.000
194	A	242	ASN	0	-0.080	-0.042	14.746	0.236	0.236	0.000	0.000	0.000	0.000
195	A	243	GLY	0	-0.008	0.012	11.195	0.248	0.248	0.000	0.000	0.000	0.000
196	A	244	ASN	0	-0.051	-0.042	10.824	2.422	2.422	0.000	0.000	0.000	0.000
197	A	245	TRP	0	0.004	-0.003	6.749	0.628	0.628	0.000	0.000	0.000	0.000
198	A	246	VAL	0	0.010	-0.002	13.057	-1.050	-1.050	0.000	0.000	0.000	0.000
199	A	247	TRP	0	0.028	-0.004	14.592	1.202	1.202	0.000	0.000	0.000	0.000
200	A	248	ARG	1	0.834	0.918	12.928	-20.883	-20.883	0.000	0.000	0.000	0.000
201	A	249	TYR	0	-0.052	-0.018	18.458	-0.695	-0.695	0.000	0.000	0.000	0.000
202	A	250	ASP	-1	-0.781	-0.842	21.618	11.533	11.533	0.000	0.000	0.000	0.000
203	A	251	ALA	0	-0.057	-0.038	24.680	0.143	0.143	0.000	0.000	0.000	0.000
204	A	252	ILE	0	-0.005	-0.012	26.562	-0.258	-0.258	0.000	0.000	0.000	0.000
205	A	253	ARG	1	0.965	0.999	29.802	-8.964	-8.964	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.052	-0.029	33.029	-0.306	-0.306	0.000	0.000	0.000	0.000
207	A	255	PHE	0	0.051	0.027	30.755	0.221	0.221	0.000	0.000	0.000	0.000
208	A	256	GLY	0	0.020	-0.015	35.753	-0.137	-0.137	0.000	0.000	0.000	0.000
209	A	257	ASP	-1	-0.892	-0.934	38.915	7.081	7.081	0.000	0.000	0.000	0.000
210	A	258	PHE	0	0.013	-0.024	36.465	0.060	0.060	0.000	0.000	0.000	0.000
211	A	259	ALA	0	-0.003	0.011	42.088	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.051	0.029	45.416	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.023	-0.017	38.657	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	262	TRP	0	0.000	-0.012	43.027	0.061	0.061	0.000	0.000	0.000	0.000
215	A	263	ASP	-1	-0.899	-0.936	45.386	6.395	6.395	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-0.817	-0.918	43.682	7.177	7.177	0.000	0.000	0.000	0.000
217	A	265	VAL	0	-0.084	-0.039	42.559	0.034	0.034	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.845	-0.910	45.150	6.426	6.426	0.000	0.000	0.000	0.000
219	A	267	ALA	0	-0.069	-0.027	47.827	-0.107	-0.107	0.000	0.000	0.000	0.000
220	A	268	LEU	0	-0.053	-0.009	41.612	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	269	SER	0	0.006	0.011	46.316	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	270	ALA	0	0.019	0.009	42.434	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	271	PRO	0	0.005	0.006	43.009	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	272	ILE	0	-0.005	0.007	39.081	0.239	0.239	0.000	0.000	0.000	0.000
225	A	273	THR	0	0.005	0.018	37.053	-0.148	-0.148	0.000	0.000	0.000	0.000
226	A	274	LEU	0	-0.035	-0.009	35.197	0.237	0.237	0.000	0.000	0.000	0.000
227	A	275	VAL	0	0.028	0.021	31.495	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	276	ARG	1	0.911	0.941	33.027	-8.917	-8.917	0.000	0.000	0.000	0.000
229	A	277	GLY	0	-0.009	0.003	30.327	0.147	0.147	0.000	0.000	0.000	0.000
230	A	278	GLY	0	-0.001	-0.008	31.012	-0.223	-0.223	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.071	-0.041	29.293	-0.162	-0.162	0.000	0.000	0.000	0.000
232	A	280	SER	0	-0.098	-0.069	30.050	0.259	0.259	0.000	0.000	0.000	0.000
233	A	281	GLY	0	0.027	0.007	31.437	-0.306	-0.306	0.000	0.000	0.000	0.000
234	A	282	PHE	0	-0.058	-0.027	30.808	-0.219	-0.219	0.000	0.000	0.000	0.000
235	A	283	VAL	0	-0.021	0.005	33.602	-0.197	-0.197	0.000	0.000	0.000	0.000
236	A	284	THR	0	-0.003	-0.030	36.439	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	285	ASP	-1	-0.837	-0.932	39.702	7.691	7.691	0.000	0.000	0.000	0.000
238	A	286	GLN	0	-0.037	-0.012	42.588	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	287	ASP	-1	-0.765	-0.836	39.761	7.955	7.955	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.003	-0.007	40.484	0.042	0.042	0.000	0.000	0.000	0.000
241	A	289	ALA	0	-0.014	-0.009	42.246	-0.090	-0.090	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.943	-0.948	44.554	6.962	6.962	0.000	0.000	0.000	0.000
243	A	291	LEU	0	0.022	0.009	39.767	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	292	HIS	0	-0.020	-0.018	44.079	0.019	0.019	0.000	0.000	0.000	0.000
245	A	293	ARG	1	0.889	0.946	46.281	-6.635	-6.635	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.840	0.906	46.623	-6.701	-6.701	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.004	0.023	44.951	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	296	THR	0	-0.017	-0.018	46.986	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	297	HIS	0	-0.022	-0.014	46.559	-0.099	-0.099	0.000	0.000	0.000	0.000
250	A	298	PHE	0	0.008	0.009	40.777	0.217	0.217	0.000	0.000	0.000	0.000
251	A	299	ARG	1	0.844	0.876	41.805	-7.615	-7.615	0.000	0.000	0.000	0.000
252	A	300	GLY	0	-0.025	-0.002	42.399	0.001	0.001	0.000	0.000	0.000	0.000
253	A	301	VAL	0	-0.025	-0.020	38.067	0.164	0.164	0.000	0.000	0.000	0.000
254	A	302	HIS	0	0.020	0.023	35.316	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	303	ILE	0	-0.027	-0.018	35.053	0.246	0.246	0.000	0.000	0.000	0.000
256	A	304	VAL	0	0.037	0.023	29.292	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	305	GLU	-1	-0.798	-0.884	31.567	10.043	10.043	0.000	0.000	0.000	0.000
258	A	306	LYS	1	0.830	0.893	27.781	-10.034	-10.034	0.000	0.000	0.000	0.000
259	A	307	SER	0	0.044	0.030	26.504	0.741	0.741	0.000	0.000	0.000	0.000
260	A	308	GLY	0	-0.004	0.002	25.998	-0.485	-0.485	0.000	0.000	0.000	0.000
261	A	309	HIS	1	0.856	0.896	26.665	-11.070	-11.070	0.000	0.000	0.000	0.000
262	A	310	SER	0	0.007	-0.001	22.031	-0.349	-0.349	0.000	0.000	0.000	0.000
263	A	311	VAL	0	0.083	0.028	23.888	0.510	0.510	0.000	0.000	0.000	0.000
264	A	312	GLN	0	0.033	0.014	22.181	-0.193	-0.193	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.037	-0.012	19.541	0.510	0.510	0.000	0.000	0.000	0.000
266	A	314	ASP	-1	-0.844	-0.905	20.414	14.685	14.685	0.000	0.000	0.000	0.000
267	A	315	GLN	0	-0.057	-0.024	22.905	0.134	0.134	0.000	0.000	0.000	0.000
268	A	316	PRO	0	0.058	0.028	21.174	-0.580	-0.580	0.000	0.000	0.000	0.000
269	A	317	ARG	1	0.853	0.918	21.868	-14.240	-14.240	0.000	0.000	0.000	0.000
270	A	318	ALA	0	0.066	0.045	26.298	-0.333	-0.333	0.000	0.000	0.000	0.000
271	A	319	LEU	0	-0.017	-0.015	26.715	-0.346	-0.346	0.000	0.000	0.000	0.000
272	A	320	ILE	0	-0.019	0.004	24.544	-0.310	-0.310	0.000	0.000	0.000	0.000
273	A	321	GLU	-1	-0.973	-0.979	28.894	9.792	9.792	0.000	0.000	0.000	0.000
274	A	322	ILE	0	-0.042	-0.021	31.914	-0.307	-0.307	0.000	0.000	0.000	0.000
275	A	323	VAL	0	0.003	-0.010	30.281	-0.247	-0.247	0.000	0.000	0.000	0.000
276	A	324	ARG	1	0.921	0.955	29.330	-10.671	-10.671	0.000	0.000	0.000	0.000
277	A	325	GLY	0	-0.026	-0.005	34.097	-0.219	-0.219	0.000	0.000	0.000	0.000
278	A	326	VAL	0	-0.011	-0.006	36.062	-0.248	-0.248	0.000	0.000	0.000	0.000
279	A	327	LEU	0	-0.076	-0.005	33.414	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	328	ASP	-1	-0.905	-0.953	37.903	7.427	7.427	0.000	0.000	0.000	0.000
281	A	329	THR	0	-0.128	-0.063	37.162	-0.148	-0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)