FMO DATABASE

FMODB ID: 893QY

Calculation Name: 4CS6-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-mercaptocysteine

ligand 3-letter code: CSS

PDB ID: 4CS6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPX9

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3474762.835095
FMO2-HF: Nuclear repulsion	3372707.081828
FMO2-HF: Total energy	-102055.753267
FMO2-MP2: Total energy	-102353.96952

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-10.618	-3.057	5.723	-4.094	-9.191	-0.021

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.020

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	5	ILE	0	0.029	0.014	3.787	-2.185	0.112	-0.040	-1.112	-1.145	0.003
4	A	6	PRO	0	0.006	0.007	6.259	0.373	0.373	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.063	0.013	8.936	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.030	-0.010	12.192	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.060	0.035	8.868	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.023	0.000	10.750	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	11	CYS	0	-0.002	-0.015	12.671	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.007	0.005	15.584	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.028	-0.008	10.281	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.833	-0.900	13.661	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.053	-0.025	15.388	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.086	0.046	15.932	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.048	-0.018	13.704	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.849	0.919	16.419	0.137	0.137	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.005	0.015	19.676	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.048	0.011	16.852	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.011	0.017	18.116	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.782	0.900	20.657	0.140	0.140	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.000	0.005	24.041	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.037	-0.049	21.161	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.010	-0.008	23.700	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.935	-0.974	23.039	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.057	-0.011	23.419	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.008	0.008	16.980	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.927	0.964	16.518	0.322	0.322	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.031	-0.038	12.578	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.010	-0.001	12.216	0.052	0.052	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.037	-0.024	7.842	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.013	0.019	6.097	0.160	0.160	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.038	-0.010	5.842	-0.418	-0.418	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.071	0.039	7.088	0.164	0.164	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.008	-0.034	6.781	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.073	-0.039	7.383	0.105	0.105	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.023	-0.010	2.294	-0.886	-0.030	0.861	-0.359	-1.357	0.001
37	A	39	ALA	0	0.017	0.013	2.675	-2.251	-0.663	0.726	-0.963	-1.351	-0.014
38	A	40	GLY	0	0.008	0.015	5.394	0.069	0.072	-0.001	-0.001	-0.001	0.000
39	A	41	GLY	0	-0.015	0.003	7.727	0.120	0.120	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.012	-0.012	9.247	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.906	0.952	11.559	0.164	0.164	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.016	-0.014	15.185	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.016	-0.036	17.812	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.006	0.027	12.621	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.743	-0.805	14.393	-0.295	-0.295	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.066	-0.030	11.271	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	49	ASH	0	-0.008	-0.048	10.643	0.026	0.026	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.004	-0.018	10.350	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.006	0.012	11.508	0.067	0.067	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.007	-0.007	13.137	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.003	0.007	14.914	0.029	0.029	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.040	0.010	17.253	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	CSS	0	-0.083	-0.030	20.757	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.019	0.006	23.518	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.003	0.001	25.525	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.036	0.002	23.732	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.010	-0.017	27.677	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.898	-0.963	30.012	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.025	0.014	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.026	0.031	27.086	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.848	0.934	26.688	0.160	0.160	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.050	0.022	27.414	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.055	-0.037	27.577	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.016	-0.023	21.856	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.002	0.007	24.243	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.006	-0.006	25.930	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.826	-0.919	25.144	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.032	-0.019	19.531	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.017	0.011	22.790	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.005	0.011	25.277	0.009	0.009	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.068	-0.025	19.982	0.013	0.013	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.007	-0.012	20.567	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.009	-0.006	21.677	0.017	0.017	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.033	0.016	22.029	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.026	0.004	19.704	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.011	-0.006	20.962	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.028	0.015	22.848	0.007	0.007	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.005	-0.030	23.653	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.000	0.012	21.310	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.973	-0.996	19.481	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.820	0.915	19.841	0.077	0.077	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.831	0.908	14.549	0.083	0.083	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.047	0.035	18.189	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.023	-0.018	16.345	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.898	-0.942	15.189	-0.302	-0.302	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.061	-0.036	15.092	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.038	0.036	15.935	0.048	0.048	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.024	-0.005	16.719	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.012	-0.006	16.984	0.023	0.023	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.050	0.019	19.766	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.053	0.000	17.781	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.005	-0.011	20.848	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.006	0.016	22.030	0.013	0.013	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.011	0.008	16.305	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.063	-0.001	18.689	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.024	-0.026	21.646	0.009	0.009	0.000	0.000	0.000	0.000
97	A	99	TRP	0	0.016	-0.021	17.114	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.050	-0.012	23.181	0.023	0.023	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.059	-0.019	21.640	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.009	0.001	24.519	0.012	0.012	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.023	0.010	20.640	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.001	-0.013	23.756	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.771	0.872	20.614	0.194	0.194	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.819	-0.925	22.314	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.040	-0.032	22.205	0.019	0.019	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.036	0.005	18.598	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.030	0.021	19.838	0.021	0.021	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.110	0.036	19.851	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.767	-0.831	21.503	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	112	TRP	0	0.017	0.022	19.354	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.032	0.020	24.589	0.007	0.007	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.787	0.872	24.791	0.114	0.114	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.919	-0.966	28.334	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.839	-0.922	30.137	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.009	-0.020	26.087	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.108	-0.045	30.593	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.066	-0.025	33.227	0.008	0.008	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.047	-0.014	33.446	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.049	-0.022	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.015	-0.017	29.158	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.838	-0.891	26.107	-0.166	-0.166	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.015	-0.014	28.085	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.004	0.002	26.496	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.063	-0.036	25.831	0.013	0.013	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.025	-0.013	25.452	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.735	-0.867	21.843	-0.224	-0.224	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.001	-0.011	21.981	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.814	-0.901	18.626	-0.265	-0.265	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.052	-0.013	16.422	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.019	-0.014	16.606	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.022	0.022	16.173	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.014	0.000	11.820	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.011	-0.023	11.874	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.011	-0.025	11.727	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	137	GLN	0	0.000	-0.004	9.249	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.034	-0.022	7.286	-0.160	-0.160	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.049	-0.008	7.187	-0.170	-0.170	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.849	-0.897	7.600	-0.607	-0.607	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.083	-0.061	2.500	-0.745	-0.548	1.589	-0.293	-1.494	-0.001
140	A	142	SER	0	-0.019	-0.012	3.210	-0.505	0.131	0.070	-0.240	-0.466	-0.001
141	A	143	ILE	0	-0.001	0.012	2.256	-2.944	-1.092	2.518	-1.107	-3.263	-0.009
142	A	144	PRO	0	-0.002	-0.008	4.295	0.292	0.424	0.000	-0.019	-0.114	0.000
143	A	145	LEU	0	0.011	0.011	7.564	0.097	0.097	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.856	0.938	9.985	0.500	0.500	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.045	0.034	12.466	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.842	-0.932	11.418	-0.646	-0.646	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.899	0.957	7.161	0.695	0.695	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.067	0.031	7.867	0.164	0.164	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.841	-0.945	7.248	-1.077	-1.077	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.818	0.934	10.631	0.506	0.506	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.058	-0.021	12.513	0.082	0.082	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.025	-0.002	11.479	0.066	0.066	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.031	0.014	14.839	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.056	0.046	15.604	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.013	0.012	17.541	0.022	0.022	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.016	-0.004	19.663	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.078	0.026	21.599	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.005	-0.002	22.601	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLN	0	0.007	-0.006	22.958	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.002	0.017	17.754	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.014	-0.005	21.289	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.917	0.960	24.167	0.144	0.144	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.009	-0.011	21.199	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.003	0.012	18.646	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.900	0.934	22.405	0.127	0.127	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.014	0.009	25.435	0.014	0.014	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.066	0.017	23.789	0.010	0.010	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.003	0.013	27.119	0.009	0.009	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.978	-0.985	29.473	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.033	-0.013	27.862	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	TRP	0	0.020	0.003	25.910	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.034	0.001	33.383	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.063	-0.047	36.868	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.039	-0.005	36.932	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.022	-0.018	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.817	-0.875	34.548	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.016	-0.017	32.267	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.076	-0.039	33.158	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.033	0.024	33.809	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.810	-0.890	28.126	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.879	-0.948	28.561	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.034	0.010	22.013	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.041	-0.038	22.495	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.003	0.020	24.063	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.001	0.005	25.248	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.003	-0.003	20.408	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.015	-0.016	21.109	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.015	-0.005	22.142	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.009	-0.001	21.331	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.872	0.934	16.956	0.199	0.199	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.037	0.026	19.094	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.043	0.020	21.520	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.050	0.033	13.795	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.024	-0.013	16.167	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.059	-0.020	18.374	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.030	-0.035	21.478	0.012	0.012	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.044	-0.042	16.958	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.036	-0.008	17.376	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.873	0.944	8.126	0.478	0.478	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.067	0.006	12.775	0.042	0.042	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.092	-0.033	7.803	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.026	0.013	11.115	0.031	0.031	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.813	0.918	11.616	0.409	0.409	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.748	-0.859	11.015	-0.218	-0.218	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.005	0.011	12.542	0.041	0.041	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.004	0.003	14.342	0.031	0.031	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.050	0.019	17.577	0.018	0.018	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.850	-0.918	17.424	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.029	-0.009	17.930	0.008	0.008	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.005	0.012	19.802	0.010	0.010	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.005	-0.009	22.518	0.009	0.009	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.052	-0.018	23.405	0.005	0.005	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.079	-0.051	23.051	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.047	0.002	26.688	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.014	0.015	29.359	0.007	0.007	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.744	-0.859	31.915	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.858	-0.904	32.799	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	220	TYR	0	0.007	-0.010	30.739	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.018	0.014	28.284	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.010	-0.013	28.306	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.009	-0.002	29.457	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.012	0.006	22.625	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.780	0.844	24.717	0.010	0.010	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.033	0.018	25.320	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.050	0.033	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.012	-0.014	17.411	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.798	0.889	21.170	0.003	0.003	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.762	-0.861	23.281	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.095	-0.055	13.784	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.073	-0.035	17.302	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.005	0.010	19.479	0.012	0.012	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.101	-0.055	22.028	0.013	0.013	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.860	-0.907	24.309	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.001	0.003	25.935	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.052	-0.044	28.533	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.900	-0.938	30.917	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	239	TRP	0	-0.012	-0.060	27.365	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.018	0.027	32.846	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.026	-0.016	36.285	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.051	-0.018	31.769	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.074	0.052	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.004	-0.011	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.034	-0.023	34.654	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.032	0.021	30.754	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.012	-0.003	32.732	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.869	0.925	35.133	0.035	0.035	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.021	-0.008	26.287	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.026	0.005	30.651	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.906	-0.940	31.949	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.016	-0.017	30.818	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.028	0.012	28.250	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.807	0.883	29.954	0.084	0.084	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.078	-0.022	31.805	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.068	-0.043	30.569	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.027	0.013	25.888	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.035	0.021	25.383	0.001	0.001	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.013	-0.008	27.625	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.035	-0.032	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.002	0.004	19.898	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.027	0.010	22.182	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)