FMO DATABASE

FMODB ID: 983M2

Calculation Name: 2CXI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2CXI

Chain ID: A

ChEMBL ID:
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UniProt ID: O73984

Base Structure: X-ray

Registration Date: 2023-09-24

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5877208.166519
FMO2-HF: Nuclear repulsion	5737036.12721
FMO2-HF: Total energy	-140172.039309
FMO2-MP2: Total energy	-140585.299291

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-22.962	-11.502	11.238	-7.757	-14.942	-0.05

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.001

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	4	PHE	0	-0.057	-0.022	3.802	-1.484	1.549	-0.011	-1.460	-1.562	0.004
4	A	5	ASP	-1	-0.755	-0.847	6.179	-0.733	-0.733	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.004	0.001	9.768	0.070	0.070	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.017	-0.015	12.303	0.059	0.059	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.839	0.904	16.116	0.347	0.347	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.037	0.010	17.990	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.795	-0.860	15.575	-0.457	-0.457	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.041	0.018	12.405	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.731	-0.837	16.464	-0.360	-0.360	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.719	0.823	19.015	0.357	0.357	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.046	-0.011	15.220	0.025	0.025	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.011	-0.004	16.405	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.020	0.006	19.852	0.030	0.030	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.877	0.927	22.467	0.305	0.305	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.019	-0.001	21.998	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.003	-0.001	20.430	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.041	-0.054	23.001	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.019	-0.024	19.420	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.927	-0.953	19.799	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.796	-0.871	20.700	-0.308	-0.308	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.056	-0.061	14.355	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.896	-0.947	15.926	-0.601	-0.601	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.918	-0.952	15.476	-0.437	-0.437	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.055	-0.032	15.968	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.016	-0.017	10.988	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.056	0.047	11.051	-0.187	-0.187	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.001	0.001	12.434	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.055	-0.012	9.881	0.042	0.042	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.844	0.916	8.237	0.343	0.343	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.113	-0.053	6.654	-0.551	-0.551	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.758	-0.856	7.543	-0.472	-0.472	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.035	0.004	9.296	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.877	-0.925	8.871	-0.530	-0.530	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.893	-0.956	10.980	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.022	-0.011	13.826	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.068	-0.031	13.165	0.049	0.049	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.903	-0.965	19.246	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.872	-0.911	18.375	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.114	-0.070	22.689	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.066	0.049	25.385	0.010	0.010	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.808	0.906	19.090	0.318	0.318	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.038	0.009	19.206	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.069	-0.044	15.387	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.021	0.004	13.244	0.046	0.046	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.830	0.919	8.767	0.541	0.541	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.002	-0.002	7.887	0.116	0.116	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.874	-0.962	4.508	-2.881	-2.743	-0.001	-0.038	-0.100	0.000
50	A	51	SER	0	0.000	-0.001	2.063	0.550	1.182	2.076	-1.019	-1.689	0.000
51	A	52	LYS	1	0.836	0.903	2.080	-7.200	-5.637	3.931	-2.816	-2.678	-0.040
52	A	53	ASP	-1	-0.779	-0.887	4.022	0.618	0.769	-0.001	-0.022	-0.128	0.000
53	A	54	THR	0	-0.041	-0.036	2.768	-0.573	0.218	0.145	-0.232	-0.705	0.000
54	A	55	ASN	0	-0.066	-0.033	3.790	0.145	0.187	0.000	0.038	-0.080	0.000
55	A	56	ARG	1	0.826	0.903	5.711	0.741	0.741	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.021	-0.006	5.423	-0.441	-0.441	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.825	-0.895	6.403	-0.927	-0.927	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.023	0.017	5.622	0.094	0.094	0.000	0.000	0.000	0.000
59	A	60	TRP	0	-0.114	-0.041	2.775	-3.702	-0.875	4.396	-1.458	-5.765	-0.018
60	A	61	SER	0	0.008	-0.031	4.908	0.223	0.262	-0.001	-0.004	-0.034	0.000
61	A	62	ALA	0	0.037	0.012	8.144	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.784	-0.857	11.631	-0.623	-0.623	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.037	0.028	9.460	0.079	0.079	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.001	0.002	8.662	0.055	0.055	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.020	0.009	10.966	0.104	0.104	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.822	0.914	11.640	0.652	0.652	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.045	0.010	11.050	0.155	0.155	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.046	0.026	13.864	0.079	0.079	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.816	0.911	16.181	0.472	0.472	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.043	-0.030	17.289	0.038	0.038	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.005	0.004	16.713	0.041	0.041	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.052	-0.021	18.796	0.037	0.037	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.036	-0.013	21.617	0.029	0.029	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.111	-0.050	21.426	0.026	0.026	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.926	-0.952	21.132	-0.244	-0.244	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.852	0.896	22.391	0.164	0.164	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.029	0.001	22.909	0.018	0.018	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.025	-0.013	20.489	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.015	0.021	17.745	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.805	0.906	21.009	0.180	0.180	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.027	-0.013	17.470	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.811	-0.875	23.320	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.023	0.007	23.862	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.789	0.881	26.587	0.104	0.104	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.919	0.951	28.971	0.036	0.036	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.023	0.006	28.980	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.049	-0.033	31.207	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.010	0.005	28.978	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.037	-0.011	30.712	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.003	0.008	25.714	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.005	0.002	28.790	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.004	-0.007	25.613	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.750	-0.854	28.433	0.060	0.060	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.781	-0.879	29.267	0.060	0.060	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.839	0.897	30.841	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.019	0.022	25.366	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.899	0.957	26.073	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.840	-0.912	26.784	0.150	0.150	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.052	-0.023	24.981	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.804	0.875	15.694	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.039	0.016	21.663	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.011	-0.016	20.460	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.048	0.022	20.612	0.016	0.016	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.043	-0.007	18.596	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.042	0.011	20.095	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.029	0.032	20.485	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.002	0.002	22.426	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.024	-0.003	20.034	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.795	-0.887	23.376	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.000	-0.009	25.655	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.013	0.013	20.944	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.928	0.944	23.841	0.185	0.185	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.015	0.024	19.458	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.796	-0.848	20.436	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.891	-0.949	19.914	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.742	-0.818	16.915	-0.379	-0.379	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.017	-0.049	15.655	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.018	-0.011	15.854	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.015	-0.024	14.347	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.003	-0.013	10.592	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.013	0.005	10.987	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.032	0.010	12.326	0.021	0.021	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.038	0.017	7.331	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.012	0.005	7.038	0.043	0.043	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.008	-0.034	7.990	0.078	0.078	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.968	-0.980	8.650	0.146	0.146	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.830	0.911	3.224	0.484	1.116	0.044	-0.123	-0.552	0.001
128	A	129	ILE	0	0.026	0.014	4.557	0.379	0.524	-0.001	-0.008	-0.136	0.000
129	A	130	ALA	0	0.016	0.007	6.567	0.219	0.219	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.032	-0.004	4.873	0.029	0.029	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.033	0.021	2.313	-2.003	-0.574	0.662	-0.613	-1.478	0.003
132	A	133	PHE	0	0.022	0.012	5.135	-0.158	-0.120	-0.001	-0.002	-0.035	0.000
133	A	134	GLY	0	-0.012	-0.013	7.124	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.875	0.952	8.607	-1.328	-1.328	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.966	0.970	9.523	-0.809	-0.809	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.923	0.967	10.905	-0.368	-0.368	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.922	0.984	12.838	-0.451	-0.451	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.879	-0.949	12.932	0.452	0.452	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.011	0.003	11.083	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.006	-0.001	12.031	0.070	0.070	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.013	0.006	10.734	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.025	0.038	14.588	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.011	-0.017	14.463	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.016	-0.016	18.949	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.765	-0.855	22.618	-0.090	-0.090	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.006	-0.024	25.121	0.011	0.011	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.819	-0.893	27.230	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.737	0.868	26.979	0.072	0.072	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.015	-0.010	26.623	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.822	0.897	30.609	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.015	0.003	30.958	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.026	-0.027	32.395	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.022	0.029	26.848	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.035	-0.023	29.720	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.026	-0.003	22.399	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.806	0.869	27.214	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.005	-0.007	28.375	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.033	-0.015	29.886	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.842	-0.947	31.669	0.074	0.074	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.857	0.938	30.800	-0.114	-0.114	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.044	-0.025	33.510	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.779	-0.857	33.039	0.045	0.045	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.836	0.895	33.402	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.047	0.020	25.682	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.060	0.040	30.362	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.016	0.007	25.139	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.006	-0.008	20.348	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.017	0.006	24.135	0.012	0.012	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.043	-0.021	25.555	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.852	0.898	29.315	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.821	-0.888	32.603	0.026	0.026	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.959	-0.986	32.530	0.033	0.033	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.042	-0.012	30.881	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.008	-0.042	32.265	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.000	-0.010	28.800	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.791	-0.872	29.081	0.121	0.121	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.842	-0.885	30.028	0.069	0.069	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.047	-0.016	25.588	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.024	-0.020	24.260	0.012	0.012	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.846	-0.906	25.818	0.101	0.101	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.840	0.901	27.717	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.019	0.028	21.169	0.015	0.015	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.894	-0.946	18.743	0.153	0.153	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.829	0.886	15.587	-0.188	-0.188	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.007	0.009	19.749	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.876	0.928	22.676	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.856	-0.882	14.395	0.354	0.354	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.064	-0.066	13.189	0.058	0.058	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.082	0.044	19.076	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.081	-0.053	17.599	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.055	-0.021	16.385	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.028	-0.020	21.007	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.858	0.906	24.290	-0.191	-0.191	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.847	-0.896	27.115	0.164	0.164	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.771	0.886	26.561	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.022	-0.018	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.007	0.007	30.634	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.030	-0.045	26.458	0.014	0.014	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.011	0.004	22.903	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.031	-0.013	25.161	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.024	-0.001	22.628	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.005	-0.004	26.233	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.703	-0.845	29.618	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.023	-0.030	31.799	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.901	-0.947	35.010	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.021	0.015	34.724	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.022	-0.022	31.835	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.035	0.009	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.011	0.021	24.580	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.002	-0.015	21.611	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	MET	0	0.030	0.044	23.211	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.015	0.017	19.355	0.018	0.018	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.012	-0.014	16.623	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.015	-0.002	17.393	0.023	0.023	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.010	0.000	19.148	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	ASN	0	0.046	0.016	20.540	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.001	-0.014	22.539	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.798	-0.879	25.283	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.028	-0.022	27.310	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.010	0.002	27.897	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.033	0.023	26.080	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.823	0.912	23.675	0.015	0.015	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.039	0.031	19.944	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.042	-0.024	22.936	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.046	0.014	22.317	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.839	-0.905	24.069	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.036	-0.029	23.417	0.008	0.008	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.799	0.894	24.886	0.084	0.084	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.042	-0.026	25.801	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.005	0.008	20.087	0.007	0.007	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.011	-0.004	23.095	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.002	0.000	17.057	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.861	-0.950	19.194	0.061	0.061	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.036	0.018	14.357	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.044	0.027	16.832	0.012	0.012	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.015	-0.013	16.390	0.034	0.034	0.000	0.000	0.000	0.000
237	A	238	TRP	0	-0.007	-0.004	17.208	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.898	0.941	16.844	-0.202	-0.202	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.045	0.030	17.455	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	GLH	0	-0.048	-0.065	14.731	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.875	0.940	11.022	-0.527	-0.527	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.001	0.004	13.382	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	244	MET	0	0.023	0.009	15.568	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.035	0.013	10.402	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.040	0.009	11.174	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.006	0.000	12.195	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.001	-0.019	15.606	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.004	0.015	9.381	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.029	0.005	12.086	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.029	-0.024	13.889	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.023	-0.023	15.266	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.033	0.026	12.611	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.001	-0.012	14.711	0.008	0.008	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.007	0.002	17.740	0.018	0.018	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.833	-0.892	15.422	-0.397	-0.397	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.718	0.816	14.350	0.462	0.462	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.002	0.010	20.261	0.025	0.025	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.021	-0.006	21.881	0.025	0.025	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.792	0.883	23.185	0.147	0.147	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.042	0.025	20.299	0.012	0.012	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.735	0.843	23.809	0.115	0.115	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.013	-0.019	24.795	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.035	0.000	25.172	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.837	0.906	27.475	0.007	0.007	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.002	-0.005	24.794	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.011	-0.002	28.160	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.004	-0.009	23.754	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.804	0.890	30.521	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.907	-0.963	32.733	0.048	0.048	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.063	-0.028	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.830	-0.905	30.804	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.030	-0.014	24.360	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.803	-0.862	27.149	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.028	-0.012	21.868	0.005	0.005	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.060	0.009	20.038	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.858	-0.909	21.049	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.017	-0.019	19.024	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.036	-0.035	21.731	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	280	PRO	0	-0.059	-0.030	21.439	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.862	0.954	16.020	0.104	0.104	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.831	-0.925	21.585	-0.078	-0.078	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.024	-0.016	21.252	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.846	-0.903	23.772	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.017	-0.007	24.702	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.807	-0.890	27.003	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.025	-0.003	27.745	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.809	-0.893	29.738	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.019	-0.005	23.815	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.029	0.012	23.602	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.744	0.878	26.647	0.065	0.065	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.761	0.861	29.044	0.047	0.047	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.039	-0.018	25.348	0.009	0.009	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.015	-0.015	24.426	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.030	-0.006	25.395	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.023	-0.001	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.841	-0.936	28.846	-0.056	-0.056	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.004	0.022	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.034	-0.045	30.743	0.010	0.010	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.791	-0.908	30.933	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.016	-0.005	30.320	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.793	-0.882	28.886	-0.119	-0.119	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.012	0.009	25.510	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.856	0.929	25.315	0.112	0.112	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.891	-0.932	25.474	-0.182	-0.182	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.017	-0.004	22.607	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.024	0.008	20.812	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.873	-0.936	20.952	-0.181	-0.181	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.909	0.940	20.347	0.209	0.209	0.000	0.000	0.000	0.000
309	A	310	MET	0	-0.020	0.012	14.266	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.072	-0.023	13.366	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.006	-0.033	17.221	0.042	0.042	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.872	-0.932	21.190	-0.128	-0.128	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.009	-0.005	24.743	0.010	0.010	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.946	-0.961	27.100	-0.069	-0.069	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.026	0.007	29.612	0.003	0.003	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.020	-0.007	32.596	0.005	0.005	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.886	0.923	35.303	0.040	0.040	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.085	0.064	34.599	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.793	0.883	30.768	0.031	0.031	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.023	0.000	27.494	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.821	0.909	28.138	0.056	0.056	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.022	-0.011	22.592	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.884	0.938	23.239	0.109	0.109	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.034	0.019	16.266	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.037	0.014	15.881	0.028	0.028	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.008	0.009	16.580	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.030	-0.031	12.542	0.043	0.043	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.792	0.857	11.867	0.272	0.272	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.840	-0.907	11.749	0.071	0.071	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.769	-0.856	10.327	-0.210	-0.210	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.040	0.008	12.363	0.036	0.036	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.076	-0.045	14.102	0.032	0.032	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.053	-0.028	17.901	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.043	0.014	20.004	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.883	0.928	16.288	-0.119	-0.119	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.711	-0.848	15.795	0.024	0.024	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.003	0.009	17.091	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.043	-0.019	19.681	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.896	-0.945	14.149	-0.201	-0.201	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.766	-0.852	14.739	-0.366	-0.366	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.031	-0.020	17.130	-0.024	-0.024	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.020	-0.017	18.620	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.007	-0.005	13.079	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.014	0.006	16.772	-0.015	-0.015	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.077	-0.046	19.365	0.009	0.009	0.000	0.000	0.000	0.000
346	A	347	GLY	0	0.000	0.013	19.105	0.020	0.020	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.090	-0.049	14.045	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)