FMO DATABASE

FMODB ID: ZV71N

Calculation Name: 3MDN-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3MDN

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2697979.173249
FMO2-HF: Nuclear repulsion	2611472.302743
FMO2-HF: Total energy	-86506.870506
FMO2-MP2: Total energy	-86760.21991

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.
-12.168	-10.289	13.017	-5.766	-9.13	-0.032

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 : -0.022 / q_NPA : 0.003

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	0.008	-0.002	3.713	0.198	2.019	-0.004	-0.813	-1.003	0.003
4	A	5	ALA	0	0.009	-0.001	5.714	0.235	0.235	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.003	0.013	9.506	0.212	0.212	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.016	-0.030	12.263	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.004	-0.013	16.098	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.029	0.007	19.432	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.023	-0.011	22.847	0.032	0.032	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.047	-0.029	23.096	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.030	0.018	18.728	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.007	-0.018	21.013	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.003	0.008	15.775	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.740	-0.848	15.783	-0.307	-0.307	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.873	-0.914	17.436	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.076	-0.038	12.928	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.040	-0.009	11.484	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	43	GLY	0	0.025	0.011	7.365	0.067	0.067	0.000	0.000	0.000	0.000
19	A	44	PHE	0	-0.061	-0.051	7.164	0.106	0.106	0.000	0.000	0.000	0.000
20	A	45	GLY	0	0.047	0.018	8.021	0.062	0.062	0.000	0.000	0.000	0.000
21	A	46	VAL	0	-0.043	-0.032	9.158	-0.312	-0.312	0.000	0.000	0.000	0.000
22	A	47	ALA	0	-0.004	0.006	11.738	0.125	0.125	0.000	0.000	0.000	0.000
23	A	48	TRP	0	-0.012	-0.014	14.149	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.042	0.027	17.193	0.036	0.036	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.847	-0.920	20.628	-0.143	-0.143	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.068	-0.024	23.882	0.002	0.002	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.837	0.912	24.398	0.040	0.040	0.000	0.000	0.000	0.000
28	A	53	PRO	0	0.013	0.009	24.379	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.860	-0.931	22.334	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	55	PRO	0	-0.020	0.008	17.298	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	56	GLY	0	-0.019	-0.001	19.157	0.041	0.041	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.031	-0.037	12.690	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	58	TYR	0	-0.061	-0.047	14.247	0.020	0.020	0.000	0.000	0.000	0.000
34	A	59	ARG	1	0.870	0.920	11.128	-0.662	-0.662	0.000	0.000	0.000	0.000
35	A	60	ASP	-1	-0.867	-0.926	11.711	0.487	0.487	0.000	0.000	0.000	0.000
36	A	61	VAL	0	0.034	0.004	11.077	0.139	0.139	0.000	0.000	0.000	0.000
37	A	62	TYR	0	-0.056	-0.008	11.997	0.087	0.087	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.015	-0.001	10.467	0.031	0.031	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.056	0.029	9.848	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	65	TRP	0	-0.036	-0.028	7.432	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	66	SER	0	-0.058	-0.035	14.057	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.699	-0.807	15.785	0.216	0.216	0.000	0.000	0.000	0.000
43	A	68	PRO	0	-0.015	-0.014	17.344	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	69	ASN	0	-0.050	-0.033	19.814	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	70	LEU	0	0.041	0.028	12.994	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.789	0.886	17.383	0.103	0.103	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.001	-0.005	18.854	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	73	VAL	0	0.014	-0.002	17.967	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	74	ALA	0	0.026	0.004	16.341	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	75	HIS	1	0.814	0.901	18.293	0.113	0.113	0.000	0.000	0.000	0.000
51	A	76	HIS	0	-0.050	-0.030	21.702	0.013	0.013	0.000	0.000	0.000	0.000
52	A	77	VAL	0	0.002	0.010	20.126	0.004	0.004	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.913	0.957	21.194	0.140	0.140	0.000	0.000	0.000	0.000
54	A	79	SER	0	0.004	-0.025	19.091	0.007	0.007	0.000	0.000	0.000	0.000
55	A	80	GLY	0	0.032	0.027	20.890	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.043	-0.014	16.849	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	82	PHE	0	0.001	0.006	13.984	0.051	0.051	0.000	0.000	0.000	0.000
58	A	83	LEU	0	0.008	0.007	10.690	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.046	-0.034	9.268	0.209	0.209	0.000	0.000	0.000	0.000
60	A	85	HIS	0	0.051	-0.001	2.701	-4.444	-4.934	4.186	-1.193	-2.504	-0.009
61	A	86	VAL	0	0.011	0.009	2.438	-2.109	-3.842	7.786	-2.639	-3.414	-0.014
62	A	99	CYM	-1	-0.876	-0.924	7.159	1.974	1.974	0.000	0.000	0.000	0.000
63	A	100	HIS	0	-0.069	-0.043	4.892	-0.653	-0.460	0.003	-0.055	-0.141	0.000
64	A	101	PRO	0	0.008	-0.003	7.660	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	102	PHE	0	-0.021	-0.003	8.829	0.147	0.147	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.030	0.001	12.467	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	104	ALA	0	-0.022	-0.007	15.967	0.053	0.053	0.000	0.000	0.000	0.000
68	A	105	ARG	1	0.778	0.865	19.520	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	106	ARG	1	0.908	0.940	21.727	0.132	0.132	0.000	0.000	0.000	0.000
70	A	107	TRP	0	0.001	0.030	17.936	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	108	CYS	0	-0.032	-0.014	13.837	0.024	0.024	0.000	0.000	0.000	0.000
72	A	109	PHE	0	0.016	-0.003	10.479	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	110	MET	0	-0.020	0.013	6.446	0.043	0.043	0.000	0.000	0.000	0.000
74	A	111	HIS	0	-0.021	-0.011	6.225	0.068	0.068	0.000	0.000	0.000	0.000
75	A	112	ASN	0	0.050	0.032	2.564	-1.109	0.832	1.048	-1.028	-1.961	-0.012
76	A	113	GLY	0	0.015	-0.002	4.438	-0.403	-0.315	-0.001	-0.010	-0.078	0.000
77	A	114	GLN	0	-0.043	-0.019	6.310	0.519	0.519	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.000	0.003	9.210	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.024	0.025	12.953	0.105	0.105	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.056	0.018	14.703	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	118	PHE	0	-0.017	-0.011	14.186	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	119	GLU	-1	-0.916	-0.966	14.400	0.738	0.738	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.024	0.000	17.407	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	121	PHE	0	-0.029	-0.026	17.717	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.872	0.941	16.767	-0.486	-0.486	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.981	0.990	19.400	-0.225	-0.225	0.000	0.000	0.000	0.000
87	A	124	GLN	0	0.007	-0.004	22.858	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.000	0.009	18.783	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.743	-0.851	19.105	0.367	0.367	0.000	0.000	0.000	0.000
90	A	127	MET	0	-0.087	-0.040	21.236	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.004	0.001	22.915	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.075	-0.022	18.904	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.063	0.029	23.033	0.003	0.003	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.872	-0.944	25.423	0.101	0.101	0.000	0.000	0.000	0.000
95	A	132	GLU	-1	-0.915	-0.936	27.074	0.033	0.033	0.000	0.000	0.000	0.000
96	A	133	PHE	0	0.011	-0.014	21.808	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	134	TYR	0	0.000	0.004	22.116	0.033	0.033	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.023	-0.008	22.623	0.034	0.034	0.000	0.000	0.000	0.000
99	A	136	TYR	0	-0.023	-0.012	19.487	0.004	0.004	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.726	0.854	14.371	-0.484	-0.484	0.000	0.000	0.000	0.000
101	A	138	LYS	1	0.827	0.903	17.075	-0.267	-0.267	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.017	0.021	14.422	0.023	0.023	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.041	-0.035	13.915	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	141	THR	0	0.040	0.014	8.913	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.703	-0.865	9.820	0.820	0.820	0.000	0.000	0.000	0.000
106	A	143	SER	0	0.000	-0.023	8.002	0.052	0.052	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.781	-0.853	10.374	0.376	0.376	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.020	0.000	13.016	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	146	LEU	0	-0.006	-0.005	11.465	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.011	0.010	13.287	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	148	LEU	0	0.034	0.016	15.106	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.017	0.006	18.011	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.014	0.004	17.459	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.029	-0.017	18.442	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	152	SER	0	-0.027	-0.024	21.038	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.819	-0.867	22.265	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	154	GLY	0	0.038	0.027	23.895	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.038	-0.022	17.560	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.892	-0.958	21.809	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	157	HIS	0	-0.032	-0.015	23.915	0.006	0.006	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.832	-0.907	24.793	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	159	PRO	0	0.043	0.021	20.192	0.001	0.001	0.000	0.000	0.000	0.000
123	A	160	HIS	0	-0.034	-0.025	19.830	0.006	0.006	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.045	0.012	21.117	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	162	ALA	0	0.000	0.004	21.641	0.014	0.014	0.000	0.000	0.000	0.000
126	A	163	LEU	0	0.032	0.009	14.546	0.025	0.025	0.000	0.000	0.000	0.000
127	A	164	ALA	0	0.016	0.013	18.509	0.015	0.015	0.000	0.000	0.000	0.000
128	A	165	ARG	1	0.767	0.865	20.434	0.095	0.095	0.000	0.000	0.000	0.000
129	A	166	ALA	0	-0.002	0.007	18.330	0.025	0.025	0.000	0.000	0.000	0.000
130	A	167	ILE	0	-0.003	-0.010	14.935	0.038	0.038	0.000	0.000	0.000	0.000
131	A	168	ALA	0	0.007	0.001	17.749	0.026	0.026	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.813	0.900	21.146	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	170	LEU	0	0.021	0.008	15.317	0.025	0.025	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.749	-0.849	17.663	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.009	-0.006	18.748	0.007	0.007	0.000	0.000	0.000	0.000
136	A	173	LEU	0	-0.043	-0.027	20.630	0.008	0.008	0.000	0.000	0.000	0.000
137	A	174	SER	0	0.027	-0.003	17.465	0.000	0.000	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.802	0.879	19.722	0.024	0.024	0.000	0.000	0.000	0.000
139	A	176	ALA	0	-0.045	-0.004	22.559	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	177	HIS	0	-0.047	-0.027	22.615	0.007	0.007	0.000	0.000	0.000	0.000
141	A	178	GLY	0	0.020	0.025	19.474	0.032	0.032	0.000	0.000	0.000	0.000
142	A	179	THR	0	-0.077	-0.045	17.627	0.001	0.001	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.011	0.019	17.309	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	181	PRO	0	-0.009	-0.003	12.485	0.036	0.036	0.000	0.000	0.000	0.000
145	A	182	HIS	0	0.026	-0.015	14.258	0.013	0.013	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.026	-0.004	13.490	0.047	0.047	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.834	0.914	9.109	0.116	0.116	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.008	-0.004	8.928	0.114	0.114	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.022	0.036	7.267	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.014	-0.003	7.799	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	188	ALA	0	0.029	0.014	9.567	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	189	PHE	0	-0.002	-0.024	11.072	0.099	0.099	0.000	0.000	0.000	0.000
153	A	190	SER	0	0.000	-0.014	13.866	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	191	ASP	-1	-0.727	-0.847	17.114	-0.176	-0.176	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.030	0.012	19.877	0.035	0.035	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.080	-0.037	21.449	0.009	0.009	0.000	0.000	0.000	0.000
157	A	194	THR	0	-0.014	-0.015	20.865	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.040	0.004	13.861	0.002	0.002	0.000	0.000	0.000	0.000
159	A	196	TYR	0	-0.014	-0.010	16.356	0.010	0.010	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.036	0.009	12.746	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	198	ALA	0	-0.022	-0.003	12.771	0.109	0.109	0.000	0.000	0.000	0.000
162	A	199	ARG	1	0.767	0.860	11.491	0.930	0.930	0.000	0.000	0.000	0.000
163	A	200	TYR	0	-0.042	-0.063	12.479	0.097	0.097	0.000	0.000	0.000	0.000
164	A	201	SER	0	0.005	-0.023	12.506	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	202	SER	0	-0.043	0.005	14.416	0.038	0.038	0.000	0.000	0.000	0.000
166	A	203	ASP	-1	-0.799	-0.863	14.650	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	204	HIS	0	0.031	0.003	16.404	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	205	ILE	0	-0.043	-0.016	10.656	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.018	0.004	11.388	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	207	PRO	0	-0.015	-0.008	6.249	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	208	SER	0	0.004	-0.008	7.608	0.216	0.216	0.000	0.000	0.000	0.000
172	A	209	VAL	0	-0.012	-0.017	8.587	-0.431	-0.431	0.000	0.000	0.000	0.000
173	A	210	TYR	0	-0.042	-0.030	10.208	0.222	0.222	0.000	0.000	0.000	0.000
174	A	211	TYR	0	-0.059	-0.061	13.674	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	212	ARG	1	0.846	0.922	16.446	0.709	0.709	0.000	0.000	0.000	0.000
176	A	213	TYR	0	0.023	0.028	19.274	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.041	-0.043	20.551	0.001	0.001	0.000	0.000	0.000	0.000
178	A	215	HIS	0	0.060	0.004	22.498	0.034	0.034	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.033	-0.013	23.959	0.028	0.028	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.824	0.883	18.281	0.576	0.576	0.000	0.000	0.000	0.000
181	A	218	GLN	0	-0.011	0.009	23.737	0.024	0.024	0.000	0.000	0.000	0.000
182	A	219	GLY	0	0.041	0.023	22.122	0.029	0.029	0.000	0.000	0.000	0.000
183	A	220	TRP	0	-0.018	0.000	19.113	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	221	ALA	0	0.019	0.012	15.259	0.002	0.002	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.017	-0.020	12.155	0.032	0.032	0.000	0.000	0.000	0.000
186	A	223	VAL	0	0.004	0.002	9.760	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	224	SER	0	0.054	0.037	5.541	0.008	0.008	0.000	0.000	0.000	0.000
188	A	225	GLU	-1	-0.848	-0.911	4.325	-5.207	-5.148	-0.001	-0.028	-0.029	0.000
189	A	226	PRO	0	0.021	0.019	8.574	0.066	0.066	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.011	-0.007	10.645	-0.113	-0.113	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.913	-0.963	12.750	-0.841	-0.841	0.000	0.000	0.000	0.000
192	A	229	THR	0	-0.057	-0.005	15.423	0.048	0.048	0.000	0.000	0.000	0.000
193	A	230	ASP	-1	-0.872	-0.939	18.579	-0.431	-0.431	0.000	0.000	0.000	0.000
194	A	231	GLU	-1	-0.799	-0.865	21.315	-0.477	-0.477	0.000	0.000	0.000	0.000
195	A	232	GLY	0	-0.006	-0.001	22.068	0.037	0.037	0.000	0.000	0.000	0.000
196	A	233	ASP	-1	-0.906	-0.948	20.236	-0.524	-0.524	0.000	0.000	0.000	0.000
197	A	234	TRP	0	-0.068	-0.048	14.995	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.010	0.002	18.157	0.047	0.047	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.812	-0.876	13.806	-1.056	-1.056	0.000	0.000	0.000	0.000
200	A	237	LEU	0	0.002	0.013	14.320	0.111	0.111	0.000	0.000	0.000	0.000
201	A	238	ARG	1	0.920	0.966	15.133	0.309	0.309	0.000	0.000	0.000	0.000
202	A	239	PRO	0	0.018	-0.009	14.778	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	240	GLY	0	0.000	0.013	16.371	0.062	0.062	0.000	0.000	0.000	0.000
204	A	241	ARG	1	0.761	0.855	17.155	0.466	0.466	0.000	0.000	0.000	0.000
205	A	242	MET	0	-0.034	-0.004	16.782	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	243	LEU	0	0.005	0.018	16.204	0.047	0.047	0.000	0.000	0.000	0.000
207	A	244	THR	0	-0.053	-0.046	18.170	0.020	0.020	0.000	0.000	0.000	0.000
208	A	245	ILE	0	0.009	0.010	17.968	0.005	0.005	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.064	0.023	21.261	0.006	0.006	0.000	0.000	0.000	0.000
210	A	247	ALA	0	-0.019	-0.001	24.233	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	248	GLU	-1	-0.937	-0.969	27.746	-0.218	-0.218	0.000	0.000	0.000	0.000
212	A	249	GLY	0	-0.026	0.005	25.814	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	250	ALA	0	0.002	-0.005	21.439	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	251	ALA	0	0.010	0.006	22.632	0.022	0.022	0.000	0.000	0.000	0.000
215	A	252	GLU	-1	-0.790	-0.862	20.122	-0.561	-0.561	0.000	0.000	0.000	0.000
216	A	253	ARG	1	0.874	0.926	21.914	0.277	0.277	0.000	0.000	0.000	0.000
217	A	254	ASP	-1	-0.812	-0.899	21.533	-0.353	-0.353	0.000	0.000	0.000	0.000
218	A	255	PHE	0	-0.051	-0.020	17.017	0.014	0.014	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.026	0.009	19.746	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	257	PRO	0	-0.026	0.017	18.906	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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