FMO DATABASE

FMODB ID: 4JKZN

Calculation Name: 2CVH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CVH

Chain ID: A

ChEMBL ID:

UniProt ID: P95547

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	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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2700532.566552
FMO2-HF: Nuclear repulsion	2615311.840403
FMO2-HF: Total energy	-85220.726148
FMO2-MP2: Total energy	-85472.317274

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:1:MET)

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

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.
-28.172	-16.58	15.012	-8.553	-18.055	-0.056

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.034

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	3	SER	0	-0.025	-0.026	3.882	-0.350	0.848	-0.012	-0.467	-0.718	0.002
4	A	4	THR	0	-0.022	-0.057	5.678	1.041	1.041	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.016	0.010	8.547	0.409	0.409	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.038	-0.019	9.830	0.365	0.365	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.954	0.983	10.033	1.348	1.348	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.053	-0.037	10.277	-0.301	-0.301	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.032	0.004	9.272	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.691	-0.790	5.754	-3.788	-3.788	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.050	-0.040	5.636	-0.906	-0.906	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.041	0.000	7.903	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.016	0.004	3.494	0.020	0.362	0.013	-0.056	-0.299	0.000
14	A	14	GLY	0	-0.019	-0.009	2.842	-2.656	-1.370	1.266	-0.955	-1.598	-0.011
15	A	15	GLY	0	-0.011	-0.018	2.594	-6.465	-4.138	2.071	-1.646	-2.753	-0.021
16	A	16	GLY	0	0.035	0.011	2.518	-0.548	0.787	1.314	-0.799	-1.850	-0.008
17	A	17	PHE	0	0.001	-0.008	2.430	-2.972	-1.972	2.266	-1.039	-2.228	-0.018
18	A	18	ALA	0	0.036	0.017	2.430	-0.603	1.360	5.479	-3.662	-3.781	-0.008
19	A	19	PRO	0	0.012	0.009	2.365	-3.889	-4.240	2.049	0.854	-2.553	0.004
20	A	20	GLY	0	0.017	0.015	5.322	-0.610	-0.500	-0.001	-0.005	-0.104	0.000
21	A	21	VAL	0	-0.097	-0.061	6.705	-0.896	-0.896	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.001	0.009	9.330	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.007	-0.010	6.795	0.166	0.166	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.007	-0.016	9.220	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.005	-0.003	10.726	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.005	-0.029	13.169	0.044	0.044	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.098	0.039	16.705	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.026	0.002	19.542	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.111	0.058	22.154	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.004	-0.007	23.122	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.003	-0.013	19.239	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.071	0.019	17.796	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.774	0.889	15.766	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.036	0.006	15.768	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.021	-0.004	17.062	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.026	0.015	10.527	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.023	0.020	12.242	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.011	13.126	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.004	-0.010	12.650	0.147	0.147	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.014	-0.027	7.755	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.013	-0.007	10.279	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.003	0.020	12.354	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.047	0.018	11.031	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.070	-0.029	9.605	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.014	0.013	10.553	0.144	0.144	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.880	0.943	9.213	-0.521	-0.521	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.893	0.947	14.194	-0.551	-0.551	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.012	0.003	12.905	0.151	0.151	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.027	0.003	14.769	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.016	-0.041	15.740	0.044	0.044	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.017	-0.013	18.108	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.762	-0.869	20.421	0.115	0.115	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.100	-0.078	22.491	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.840	-0.885	23.391	0.061	0.061	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.007	0.016	25.344	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.032	-0.013	22.657	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.050	-0.042	19.302	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.006	-0.014	22.682	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.033	-0.003	23.499	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.805	-0.877	24.717	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.768	0.883	20.868	0.233	0.233	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.010	0.000	18.270	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.036	0.018	21.504	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.056	0.045	24.058	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.077	-0.017	17.068	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	0.007	19.996	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.874	-0.936	20.985	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.060	-0.041	22.949	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.802	0.885	14.579	0.646	0.646	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.021	20.222	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.091	-0.054	16.707	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.026	20.723	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.045	0.027	22.705	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.864	-0.923	23.815	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.884	-0.918	21.175	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.059	-0.025	19.110	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.014	-0.002	19.553	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.012	-0.027	21.761	0.039	0.039	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.761	0.885	14.695	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.031	-0.023	15.310	0.089	0.089	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.004	0.005	18.770	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.015	0.007	20.011	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.018	-0.020	19.683	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.059	0.031	23.442	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.021	-0.005	24.389	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.013	-0.020	27.095	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.730	-0.814	28.671	0.127	0.127	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.048	0.013	28.115	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.769	0.866	28.959	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.914	-0.966	28.291	0.224	0.224	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.096	0.046	21.588	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.898	0.954	22.912	-0.406	-0.406	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.899	0.960	25.780	-0.192	-0.192	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.063	0.044	22.157	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.028	0.013	19.688	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.077	-0.044	21.476	0.057	0.057	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.025	-0.022	23.638	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.038	0.029	17.549	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.857	0.948	19.540	-0.542	-0.542	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.805	0.893	20.578	-0.596	-0.596	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.060	0.025	21.342	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.017	0.012	15.069	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.784	-0.884	17.256	0.575	0.575	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.058	0.014	14.298	0.073	0.073	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.062	-0.028	14.383	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.020	-0.012	13.359	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.003	0.002	8.933	0.159	0.159	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.024	-0.015	7.946	0.484	0.484	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.014	0.001	10.378	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.010	0.010	12.026	0.079	0.079	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.029	-0.008	14.545	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.729	-0.831	17.589	0.076	0.076	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	-0.007	19.842	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.038	-0.033	21.392	0.046	0.046	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.027	-0.011	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.031	25.021	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.791	0.909	27.705	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	-0.014	31.733	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.817	0.920	35.046	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.079	0.022	33.846	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.807	-0.881	33.795	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.884	-0.974	31.913	0.150	0.150	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.018	-0.007	29.537	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.970	1.002	29.586	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.026	0.006	31.129	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.078	0.027	31.463	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.020	0.021	28.920	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.071	0.045	25.803	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.002	25.965	0.036	0.036	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.809	-0.888	26.881	0.362	0.362	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.046	0.032	21.658	0.039	0.039	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.003	-0.005	22.231	0.059	0.059	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.848	0.910	22.112	-0.268	-0.268	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.037	-0.039	21.949	0.050	0.050	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.075	0.044	16.889	0.072	0.072	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.012	0.009	17.866	0.098	0.098	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.057	-0.025	18.998	0.078	0.078	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.052	0.035	15.534	0.067	0.067	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.020	0.017	12.960	0.172	0.172	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.007	-0.009	14.752	0.122	0.122	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.017	0.000	14.423	0.058	0.058	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.047	0.033	10.649	0.065	0.065	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.892	0.929	11.480	-1.621	-1.621	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.809	0.903	13.357	-1.313	-1.313	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.037	0.024	12.783	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.036	-0.005	6.375	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.024	0.030	7.410	0.909	0.909	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.009	0.000	4.440	-0.225	-0.118	-0.001	-0.010	-0.096	0.000
149	A	149	VAL	0	-0.031	-0.021	7.246	-0.590	-0.590	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.029	0.019	9.295	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.021	-0.012	11.665	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.007	0.007	14.472	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.008	-0.016	16.615	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.050	0.018	19.268	-0.054	-0.054	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.056	-0.033	20.623	0.018	0.018	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.002	0.000	22.021	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.043	0.032	23.888	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.786	-0.884	22.619	0.166	0.166	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.035	-0.027	21.845	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.849	0.906	24.025	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.031	-0.020	25.168	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.882	-0.931	28.103	0.026	0.026	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.006	-0.002	25.759	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.026	-0.008	25.173	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.816	0.912	18.933	0.065	0.065	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.023	-0.008	18.976	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.042	-0.028	18.843	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.005	-0.006	17.894	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.850	-0.927	18.959	0.289	0.289	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.022	0.016	21.612	0.033	0.033	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.012	-0.010	19.826	0.028	0.028	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.056	-0.016	19.371	0.080	0.080	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.078	0.043	17.341	0.062	0.062	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.002	-0.004	15.275	0.054	0.054	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.815	0.905	15.328	-0.437	-0.437	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.042	0.007	12.169	0.204	0.204	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.880	0.916	9.060	-1.125	-1.125	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.791	-0.871	5.730	1.824	1.824	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.038	-0.020	8.332	0.101	0.101	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.001	0.001	8.322	-0.160	-0.160	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.809	0.886	11.446	0.326	0.326	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.035	-0.015	13.218	-0.113	-0.113	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.788	-0.879	16.732	-0.193	-0.193	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.860	0.919	20.185	0.115	0.115	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.029	0.026	21.846	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.008	0.001	24.512	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.960	0.960	26.363	0.273	0.273	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.052	0.024	26.557	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.050	0.039	24.091	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.018	-0.001	20.971	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.773	0.901	18.519	0.349	0.349	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.019	0.011	17.036	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.007	12.383	0.059	0.059	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.003	-0.012	13.801	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.004	0.007	7.262	0.059	0.059	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.772	-0.871	11.121	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.882	0.958	10.721	-0.306	-0.306	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.023	-0.006	2.870	0.476	0.933	0.047	-0.127	-0.377	0.000
199	A	199	ARG	1	0.875	0.925	3.292	-6.331	-5.393	0.127	-0.375	-0.690	0.004
200	A	200	PHE	0	-0.021	-0.013	2.466	-0.937	-0.057	0.394	-0.266	-1.008	0.000
201	A	201	ARG	1	0.814	0.912	4.839	1.874	1.874	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.012	-0.006	7.582	0.185	0.185	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.775	-0.892	11.035	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.042	-0.022	12.379	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	-0.005	11.279	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.013	-0.019	13.171	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.016	0.005	11.830	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.010	0.003	13.891	0.112	0.112	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.012	0.000	15.076	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.810	0.868	17.200	0.601	0.601	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.047	-0.027	19.476	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.011	-0.015	20.918	0.025	0.025	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.822	-0.912	22.190	-0.274	-0.274	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.850	0.904	19.610	0.502	0.502	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.010	0.011	18.142	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.039	-0.037	14.563	0.049	0.049	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.747	-0.830	15.965	-0.598	-0.598	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.727	-0.853	14.213	-1.230	-1.230	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.020	0.001	16.920	0.077	0.077	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.872	-0.913	20.172	-0.503	-0.503	0.000	0.000	0.000	0.000

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