FMO DATABASE

FMODB ID: 6YZ8Z

Calculation Name: 3MDN-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: 3MDN

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5LRU5

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:

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	220
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2696323.626535
FMO2-HF: Nuclear repulsion	2609817.073675
FMO2-HF: Total energy	-86506.55286
FMO2-MP2: Total energy	-86759.902001

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:CYS)

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

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.
-5.09	-0.848	7.615	-4.226	-7.63	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.039

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	TRP	0	0.021	0.014	3.825	-1.113	0.453	-0.014	-0.676	-0.876	0.001
4	A	5	ALA	0	-0.008	-0.014	5.844	0.439	0.439	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.015	0.011	9.618	0.055	0.055	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.024	-0.030	12.264	0.010	0.010	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.004	-0.006	16.018	0.010	0.010	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.023	-0.001	19.273	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.017	-0.006	22.694	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.043	-0.029	22.732	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.024	0.018	18.435	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.000	-0.011	20.898	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.020	0.011	15.831	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.759	-0.869	15.988	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.882	-0.921	16.954	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.111	-0.058	12.866	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.041	-0.015	11.495	0.016	0.016	0.000	0.000	0.000	0.000
18	A	43	GLY	0	0.038	0.023	7.035	0.072	0.072	0.000	0.000	0.000	0.000
19	A	44	PHE	0	-0.045	-0.051	7.374	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	45	GLY	0	0.067	0.030	8.666	0.052	0.052	0.000	0.000	0.000	0.000
21	A	46	VAL	0	-0.048	-0.034	9.532	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	47	ALA	0	-0.018	0.009	12.008	0.080	0.080	0.000	0.000	0.000	0.000
23	A	48	TRP	0	-0.003	-0.012	14.158	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.030	0.012	17.168	0.018	0.018	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.909	-0.963	20.523	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.002	0.015	23.693	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.890	0.956	24.603	0.024	0.024	0.000	0.000	0.000	0.000
28	A	53	PRO	0	0.006	0.002	24.343	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.921	-0.971	22.039	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	55	PRO	0	-0.009	0.011	17.252	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	GLY	0	-0.020	-0.002	19.277	0.025	0.025	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.017	-0.028	12.679	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	58	TYR	0	-0.076	-0.055	14.132	0.018	0.018	0.000	0.000	0.000	0.000
34	A	59	ARG	1	0.883	0.924	11.402	-0.326	-0.326	0.000	0.000	0.000	0.000
35	A	60	ASP	-1	-0.856	-0.916	11.989	0.303	0.303	0.000	0.000	0.000	0.000
36	A	61	VAL	0	-0.005	-0.005	11.444	0.096	0.096	0.000	0.000	0.000	0.000
37	A	62	TYR	0	-0.046	-0.009	12.524	0.045	0.045	0.000	0.000	0.000	0.000
38	A	63	PRO	0	-0.004	-0.007	10.629	0.038	0.038	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.061	0.030	10.186	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	65	TRP	0	-0.033	-0.031	7.287	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	66	SER	0	-0.078	-0.048	13.895	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.693	-0.817	15.430	0.198	0.198	0.000	0.000	0.000	0.000
43	A	68	PRO	0	-0.025	-0.016	17.120	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	69	ASN	0	-0.014	-0.019	19.632	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	70	LEU	0	0.038	0.050	12.836	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.819	0.902	17.219	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.007	-0.010	18.550	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	73	VAL	0	0.027	0.005	18.073	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.004	-0.007	16.285	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	75	HIS	1	0.844	0.917	18.274	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	76	HIS	0	-0.049	-0.032	21.563	0.002	0.002	0.000	0.000	0.000	0.000
52	A	77	VAL	0	-0.007	0.013	20.349	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.904	0.957	21.079	0.041	0.041	0.000	0.000	0.000	0.000
54	A	79	SER	0	0.017	-0.019	19.164	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	80	GLY	0	0.026	0.019	20.556	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.028	-0.006	16.800	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	82	PHE	0	-0.004	0.008	13.788	0.028	0.028	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.001	0.000	10.480	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.042	-0.024	9.360	0.177	0.177	0.000	0.000	0.000	0.000
60	A	85	HIS	0	0.046	0.002	2.928	-3.945	-3.335	2.137	-0.790	-1.957	-0.007
61	A	86	VAL	0	0.005	0.010	2.469	-1.848	-1.918	4.191	-1.742	-2.379	-0.014
62	A	99	CYM	-1	-0.890	-0.938	7.710	1.106	1.106	0.000	0.000	0.000	0.000
63	A	100	HIS	0	-0.085	-0.033	5.278	-0.422	-0.297	0.000	-0.022	-0.103	0.000
64	A	101	PRO	0	0.016	-0.015	7.846	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	102	PHE	0	0.002	-0.009	8.927	0.097	0.097	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.033	0.003	12.678	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	104	ALA	0	-0.031	-0.012	16.093	0.036	0.036	0.000	0.000	0.000	0.000
68	A	105	ARG	1	0.778	0.863	19.495	0.007	0.007	0.000	0.000	0.000	0.000
69	A	106	ARG	1	0.930	0.946	21.310	0.104	0.104	0.000	0.000	0.000	0.000
70	A	107	TRP	0	0.004	0.036	17.767	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	108	CYS	0	-0.033	-0.013	13.718	0.015	0.015	0.000	0.000	0.000	0.000
72	A	109	PHE	0	0.019	0.001	10.730	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	110	MET	0	-0.029	0.006	6.540	0.007	0.007	0.000	0.000	0.000	0.000
74	A	111	HIS	0	0.000	0.002	6.174	0.107	0.107	0.000	0.000	0.000	0.000
75	A	112	ASN	0	0.041	0.028	2.563	-0.901	0.889	1.302	-0.978	-2.113	-0.010
76	A	113	GLY	0	0.012	-0.001	4.550	-0.603	-0.508	0.000	-0.010	-0.085	0.000
77	A	114	GLN	0	-0.039	-0.017	6.272	0.490	0.490	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.011	0.013	9.359	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.030	0.032	13.131	0.053	0.053	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.058	0.010	14.971	0.003	0.003	0.000	0.000	0.000	0.000
81	A	118	PHE	0	0.012	0.013	14.105	0.009	0.009	0.000	0.000	0.000	0.000
82	A	119	GLU	-1	-0.930	-0.973	14.321	0.263	0.263	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.042	-0.010	17.575	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.033	-0.024	17.758	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.887	0.947	16.733	-0.202	-0.202	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.966	0.981	19.556	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	124	GLN	0	0.031	0.002	22.952	0.004	0.004	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.014	0.019	18.653	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.736	-0.854	19.040	0.147	0.147	0.000	0.000	0.000	0.000
90	A	127	MET	0	-0.083	-0.039	21.327	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	128	ALA	0	-0.020	-0.010	22.533	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.079	-0.028	19.160	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.038	0.023	23.199	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.873	-0.949	25.523	0.020	0.020	0.000	0.000	0.000	0.000
95	A	132	GLU	-1	-0.915	-0.931	27.061	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	133	PHE	0	0.011	-0.015	21.796	0.002	0.002	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.041	0.025	22.111	0.018	0.018	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.017	-0.005	22.664	0.020	0.020	0.000	0.000	0.000	0.000
99	A	136	TYR	0	-0.012	-0.007	19.350	0.005	0.005	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.725	0.854	14.384	-0.215	-0.215	0.000	0.000	0.000	0.000
101	A	138	LYS	1	0.839	0.907	17.203	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.009	0.013	14.924	0.013	0.013	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.023	-0.028	14.410	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	141	THR	0	0.030	0.015	9.245	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.737	-0.893	9.783	0.413	0.413	0.000	0.000	0.000	0.000
106	A	143	SER	0	-0.013	-0.023	7.920	0.062	0.062	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.812	-0.872	10.307	0.133	0.133	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.029	0.003	12.995	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	146	LEU	0	0.005	0.004	11.766	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.020	0.009	13.295	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	148	LEU	0	0.038	0.017	15.106	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.019	0.005	17.978	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.008	-0.006	17.409	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.029	-0.022	18.661	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	152	SER	0	-0.038	-0.025	21.156	0.005	0.005	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.831	-0.881	22.311	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	154	GLY	0	0.042	0.033	24.165	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.032	-0.025	17.823	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.915	-0.964	22.022	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	157	HIS	0	-0.003	0.002	24.132	0.005	0.005	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.839	-0.921	24.909	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	159	PRO	0	0.047	0.036	20.083	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	160	HIS	0	-0.035	-0.040	20.405	0.003	0.003	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.051	0.017	21.426	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	ALA	0	-0.008	0.007	21.524	0.004	0.004	0.000	0.000	0.000	0.000
126	A	163	LEU	0	0.030	0.009	14.707	0.010	0.010	0.000	0.000	0.000	0.000
127	A	164	ALA	0	-0.009	0.001	18.622	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	ARG	1	0.782	0.877	20.755	0.108	0.108	0.000	0.000	0.000	0.000
129	A	166	ALA	0	-0.010	0.001	18.258	0.013	0.013	0.000	0.000	0.000	0.000
130	A	167	ILE	0	0.008	-0.007	14.980	0.018	0.018	0.000	0.000	0.000	0.000
131	A	168	ALA	0	0.012	0.012	17.872	0.009	0.009	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.829	0.913	21.143	0.054	0.054	0.000	0.000	0.000	0.000
133	A	170	LEU	0	0.029	0.008	15.298	0.013	0.013	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.760	-0.847	17.723	-0.175	-0.175	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.008	0.002	18.790	0.004	0.004	0.000	0.000	0.000	0.000
136	A	173	LEU	0	-0.055	-0.037	20.597	0.008	0.008	0.000	0.000	0.000	0.000
137	A	174	SER	0	0.028	0.001	17.507	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.795	0.876	19.707	0.128	0.128	0.000	0.000	0.000	0.000
139	A	176	ALA	0	-0.060	-0.015	22.389	0.003	0.003	0.000	0.000	0.000	0.000
140	A	177	HIS	0	-0.031	-0.021	22.735	0.007	0.007	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.017	0.010	19.398	0.015	0.015	0.000	0.000	0.000	0.000
142	A	179	THR	0	-0.073	-0.044	17.903	0.003	0.003	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.011	0.032	17.442	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.002	-0.014	12.374	0.016	0.016	0.000	0.000	0.000	0.000
145	A	182	HIS	0	0.015	-0.011	14.513	0.008	0.008	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.023	-0.011	13.498	0.030	0.030	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.784	0.883	9.099	0.431	0.431	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.022	-0.008	9.075	0.052	0.052	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.032	0.036	7.035	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.010	0.000	7.951	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	188	ALA	0	0.031	0.018	9.577	0.022	0.022	0.000	0.000	0.000	0.000
152	A	189	PHE	0	-0.009	-0.025	11.052	0.055	0.055	0.000	0.000	0.000	0.000
153	A	190	SER	0	-0.002	-0.016	13.782	0.002	0.002	0.000	0.000	0.000	0.000
154	A	191	ASP	-1	-0.749	-0.871	17.070	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.029	0.014	19.505	0.025	0.025	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.087	-0.037	21.173	0.013	0.013	0.000	0.000	0.000	0.000
157	A	194	THR	0	-0.016	-0.007	20.900	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.017	0.016	13.852	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	196	TYR	0	0.008	0.005	16.240	0.021	0.021	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.023	0.001	12.805	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	198	ALA	0	-0.013	0.009	12.838	0.095	0.095	0.000	0.000	0.000	0.000
162	A	199	ARG	1	0.797	0.867	11.234	0.633	0.633	0.000	0.000	0.000	0.000
163	A	200	TYR	0	-0.042	-0.062	12.442	0.090	0.090	0.000	0.000	0.000	0.000
164	A	201	SER	0	0.011	-0.009	12.624	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	202	SER	0	-0.028	0.017	14.407	0.045	0.045	0.000	0.000	0.000	0.000
166	A	203	ASP	-1	-0.797	-0.878	14.819	-0.326	-0.326	0.000	0.000	0.000	0.000
167	A	204	HIS	0	0.014	0.003	16.650	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	205	ILE	0	-0.016	0.004	10.815	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.018	0.001	11.064	0.020	0.020	0.000	0.000	0.000	0.000
170	A	207	PRO	0	-0.002	0.008	5.737	0.040	0.040	0.000	0.000	0.000	0.000
171	A	208	SER	0	0.012	0.000	7.416	0.173	0.173	0.000	0.000	0.000	0.000
172	A	209	VAL	0	-0.024	-0.018	8.503	-0.328	-0.328	0.000	0.000	0.000	0.000
173	A	210	TYR	0	-0.029	-0.017	10.238	0.162	0.162	0.000	0.000	0.000	0.000
174	A	211	TYR	0	-0.047	-0.059	13.492	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	212	ARG	1	0.858	0.925	16.279	0.266	0.266	0.000	0.000	0.000	0.000
176	A	213	TYR	0	0.000	0.020	19.155	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.022	-0.039	20.775	0.017	0.017	0.000	0.000	0.000	0.000
178	A	215	HIS	0	0.059	0.005	22.659	0.010	0.010	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.021	-0.008	24.385	0.010	0.010	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.864	0.930	17.765	0.184	0.184	0.000	0.000	0.000	0.000
181	A	218	GLN	0	-0.036	-0.002	23.833	0.006	0.006	0.000	0.000	0.000	0.000
182	A	219	GLY	0	0.047	0.017	21.987	0.006	0.006	0.000	0.000	0.000	0.000
183	A	220	TRP	0	-0.023	-0.003	18.945	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.013	0.010	15.271	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.001	-0.009	12.206	0.014	0.014	0.000	0.000	0.000	0.000
186	A	223	VAL	0	-0.004	-0.005	9.899	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.053	0.028	5.144	-0.316	-0.316	0.000	0.000	0.000	0.000
188	A	225	GLU	-1	-0.862	-0.912	4.737	1.784	1.910	-0.001	-0.008	-0.117	0.000
189	A	226	PRO	0	0.025	0.019	8.098	0.030	0.030	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.025	0.002	10.846	0.106	0.106	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.967	-0.994	13.110	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	229	THR	0	-0.065	-0.016	15.357	0.001	0.001	0.000	0.000	0.000	0.000
193	A	230	ASP	-1	-0.855	-0.933	18.598	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.794	-0.840	21.500	-0.162	-0.162	0.000	0.000	0.000	0.000
195	A	232	GLY	0	-0.031	-0.024	21.771	0.007	0.007	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.884	-0.931	19.904	-0.175	-0.175	0.000	0.000	0.000	0.000
197	A	234	TRP	0	-0.075	-0.064	15.013	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.012	0.000	17.554	0.026	0.026	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.820	-0.880	14.006	-0.577	-0.577	0.000	0.000	0.000	0.000
200	A	237	LEU	0	-0.015	-0.002	14.103	0.050	0.050	0.000	0.000	0.000	0.000
201	A	238	ARG	1	0.953	0.991	14.966	0.211	0.211	0.000	0.000	0.000	0.000
202	A	239	PRO	0	0.010	-0.021	14.557	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	240	GLY	0	0.007	0.007	16.130	0.050	0.050	0.000	0.000	0.000	0.000
204	A	241	ARG	1	0.765	0.861	17.105	0.323	0.323	0.000	0.000	0.000	0.000
205	A	242	MET	0	-0.034	-0.008	16.606	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	243	LEU	0	-0.033	-0.011	16.487	0.037	0.037	0.000	0.000	0.000	0.000
207	A	244	THR	0	-0.022	-0.017	17.989	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	245	ILE	0	0.003	-0.007	17.903	0.013	0.013	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.053	0.022	21.043	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.026	-0.006	23.887	0.000	0.000	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.941	-0.967	27.434	-0.130	-0.130	0.000	0.000	0.000	0.000
212	A	249	GLY	0	-0.032	0.000	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	250	ALA	0	-0.001	-0.003	21.470	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	251	ALA	0	0.023	0.011	22.637	0.016	0.016	0.000	0.000	0.000	0.000
215	A	252	GLU	-1	-0.796	-0.868	20.082	-0.355	-0.355	0.000	0.000	0.000	0.000
216	A	253	ARG	1	0.892	0.936	21.741	0.214	0.214	0.000	0.000	0.000	0.000
217	A	254	ASP	-1	-0.840	-0.910	21.619	-0.250	-0.250	0.000	0.000	0.000	0.000
218	A	255	PHE	0	-0.053	-0.024	16.997	0.005	0.005	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.015	0.003	19.904	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	257	PRO	0	-0.010	0.023	18.786	0.022	0.022	0.000	0.000	0.000	0.000

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