FMO DATABASE

FMODB ID: V55G1

Calculation Name: 5CWP-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: 5CWP

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2023-06-21

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2735479.822699
FMO2-HF: Nuclear repulsion	2646643.757644
FMO2-HF: Total energy	-88836.065055
FMO2-MP2: Total energy	-89099.610622

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.
-41.912	-39.366	22.739	-11.054	-14.228	-0.019

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 : -0.027 / q_NPA : 0.009

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	0.056	-0.002	3.264	-4.064	-1.321	0.036	-1.519	-1.260	0.001
4	A	4	ASP	-1	-0.859	-0.906	5.860	-3.403	-3.403	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.914	-0.976	2.203	-11.592	-11.314	7.370	-2.951	-4.696	-0.028
6	A	6	GLU	-1	-1.010	-1.003	2.673	-6.045	-2.394	0.952	-1.853	-2.750	-0.026
7	A	7	GLU	-1	-0.868	-0.928	3.656	-0.313	-0.036	0.013	-0.016	-0.274	-0.001
8	A	8	ALA	0	0.053	0.024	4.776	0.745	0.812	-0.001	-0.003	-0.062	0.000
9	A	9	ARG	1	0.853	0.908	2.228	-15.317	-19.837	14.370	-4.704	-5.146	0.035
10	A	10	GLU	-1	-0.967	-0.980	4.746	0.468	0.518	-0.001	-0.008	-0.040	0.000
11	A	11	LEU	0	0.014	0.001	7.998	0.192	0.192	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.017	-0.011	6.553	0.211	0.211	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.871	-0.920	9.062	1.026	1.026	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.836	0.898	10.708	0.210	0.210	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.030	0.007	12.739	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.761	0.886	12.960	-0.650	-0.650	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.920	-0.968	14.576	0.429	0.429	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.010	0.002	16.845	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	-0.002	18.064	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.963	-0.990	17.267	0.405	0.405	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.861	0.891	20.662	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.031	0.017	22.504	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.086	-0.050	23.668	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.813	-0.891	24.678	0.171	0.171	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.006	26.908	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.051	0.024	28.473	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.974	-0.972	28.765	0.129	0.129	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.805	0.876	27.923	-0.131	-0.131	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.023	0.024	32.916	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.023	0.004	35.430	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.767	-0.869	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.069	-0.049	35.258	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.754	0.827	34.562	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.064	0.040	31.675	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.857	0.922	30.578	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.880	-0.918	29.723	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.017	0.006	29.416	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.049	0.021	26.627	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.791	0.886	25.137	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.775	-0.847	24.678	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	-0.003	23.374	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.891	0.942	20.301	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.675	0.787	19.910	0.130	0.130	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.021	0.011	20.129	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.027	0.018	17.144	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.060	-0.039	15.754	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.938	15.819	-0.257	-0.257	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.044	0.027	15.803	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.001	-0.003	11.853	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.841	-0.912	11.148	-0.459	-0.459	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.841	-0.891	12.655	-0.648	-0.648	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.048	0.030	8.093	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.767	0.871	8.042	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.659	0.808	9.133	0.509	0.509	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.868	-0.919	10.380	-1.666	-1.666	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.016	0.026	6.082	0.198	0.198	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.082	-0.062	8.365	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.008	0.000	11.015	0.209	0.209	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.057	0.015	13.728	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.899	-0.955	14.849	-0.715	-0.715	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.022	-0.014	13.759	0.094	0.094	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.017	-0.020	9.474	0.203	0.203	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.809	-0.897	12.861	-0.491	-0.491	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.003	0.010	16.226	0.095	0.095	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.016	-0.008	10.990	0.093	0.093	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.776	0.870	14.480	0.641	0.641	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.005	15.655	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.008	0.002	18.178	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.026	-0.012	14.739	0.071	0.071	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.786	-0.880	18.106	-0.332	-0.332	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.026	0.018	20.545	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.047	-0.021	19.285	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.811	-0.884	18.800	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.004	0.007	22.590	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.011	0.007	25.664	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.024	-0.012	23.587	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.772	0.860	22.570	0.088	0.088	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.029	0.014	28.203	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.016	-0.010	28.969	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.880	-0.924	27.817	0.088	0.088	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.002	0.000	31.663	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.014	0.011	33.951	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.854	-0.926	34.588	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.788	0.895	30.165	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.012	-0.004	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.017	0.003	39.879	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.750	-0.867	41.731	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.026	-0.022	41.791	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.779	-0.865	42.427	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.015	0.013	38.149	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.810	0.894	37.537	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.760	-0.826	37.496	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.016	0.002	38.421	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	0.010	33.932	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.756	0.850	33.529	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.883	-0.931	34.157	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.021	0.006	32.274	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.000	-0.005	28.718	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.758	0.869	29.608	0.087	0.087	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.021	0.002	30.879	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.016	0.012	26.329	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.009	-0.011	26.230	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.818	-0.900	26.690	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.034	0.014	27.792	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.004	0.004	22.735	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.811	-0.891	23.240	-0.189	-0.189	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.850	-0.915	24.949	-0.248	-0.248	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.020	0.017	20.580	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.023	0.009	17.712	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.703	0.833	21.465	0.178	0.178	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.118	-0.056	24.118	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.023	0.012	18.942	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.008	0.009	21.125	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.065	-0.027	22.786	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.055	0.012	25.376	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.874	-0.940	26.356	-0.288	-0.288	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.000	-0.006	26.007	0.020	0.020	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.010	0.008	21.068	0.041	0.041	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.818	-0.914	24.830	-0.352	-0.352	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.019	-0.003	27.789	0.020	0.020	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.008	0.000	22.708	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.809	0.889	23.634	0.411	0.411	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.027	0.019	26.063	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.003	-0.004	29.003	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.006	24.171	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.955	-0.981	27.484	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.005	-0.003	29.626	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.027	-0.009	28.644	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.773	-0.870	26.923	-0.073	-0.073	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.035	-0.014	30.474	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.030	0.012	33.987	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.002	0.002	31.377	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.825	0.901	28.518	0.087	0.087	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.037	0.017	35.130	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.020	-0.004	37.110	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.840	-0.922	34.096	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.057	-0.034	38.302	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.037	0.016	40.371	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.841	-0.872	41.131	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.797	0.861	37.925	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.051	-0.028	43.427	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.038	-0.015	46.379	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.784	-0.877	48.260	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.048	-0.043	49.168	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.826	-0.894	50.111	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.014	0.008	45.921	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.742	0.829	44.518	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.108	-0.088	45.499	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.045	0.024	47.007	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.017	0.004	42.371	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.751	0.850	42.438	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.885	-0.900	43.471	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.009	0.004	41.512	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.003	-0.006	37.805	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.838	0.905	39.653	0.036	0.036	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.040	0.028	41.439	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.021	0.010	37.253	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.037	-0.018	36.644	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.893	-0.945	37.767	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.017	0.011	38.850	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.009	-0.003	33.794	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.813	-0.905	34.493	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.822	-0.908	36.273	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.000	0.005	32.241	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.064	-0.031	31.338	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.759	0.862	32.949	0.107	0.107	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.130	-0.061	35.740	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	0.010	30.802	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.001	0.012	32.974	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.058	-0.024	34.638	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.914	-0.964	36.586	-0.207	-0.207	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.874	-0.907	37.581	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.023	0.007	37.630	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.041	0.017	32.065	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.866	-0.928	36.111	-0.178	-0.178	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.021	0.008	38.759	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.035	0.017	33.653	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.829	0.907	33.577	0.202	0.202	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.767	0.884	36.808	0.127	0.127	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.002	0.005	39.412	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.015	-0.004	33.704	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.798	0.883	37.167	0.118	0.118	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.047	0.028	38.740	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.004	0.001	37.345	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.015	-0.009	33.032	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.817	-0.893	37.995	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.027	0.029	41.543	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.013	-0.004	36.733	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.801	-0.865	38.868	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.014	-0.011	41.210	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.003	0.009	42.223	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.771	0.845	38.854	0.058	0.058	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.916	-0.961	42.668	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.058	-0.027	45.783	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.809	-0.859	41.733	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.902	-0.940	41.434	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.043	-0.014	45.831	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.011	-0.018	49.654	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.829	-0.904	52.535	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.008	-0.018	53.718	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.921	-0.955	55.283	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.876	0.915	50.756	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.860	0.935	48.969	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.855	-0.904	51.957	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.813	0.892	47.869	0.041	0.041	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.011	-0.008	47.948	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.771	0.857	48.935	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.819	-0.898	50.628	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.826	0.899	46.864	0.060	0.060	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.024	-0.010	45.048	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.814	0.900	47.220	0.036	0.036	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.865	-0.932	49.217	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.015	-0.003	44.078	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.025	-0.011	45.681	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.903	-0.959	47.214	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.780	0.863	45.238	0.095	0.095	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.009	-0.008	43.739	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.825	-0.904	45.165	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.948	-0.962	48.137	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.038	-0.001	42.526	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.027	-0.022	42.735	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.715	0.844	46.054	0.070	0.070	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.812	-0.901	48.287	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.039	0.028	43.488	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.059	-0.077	44.006	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.002	0.007	45.737	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.110	-0.055	47.573	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.092	-0.049	50.734	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.841	-0.879	46.508	-0.110	-0.110	0.000	0.000	0.000	0.000

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