FMO DATABASE

FMODB ID: G59V1

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	OptH
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	-3474577.372519
FMO2-HF: Nuclear repulsion	3372523.00059
FMO2-HF: Total energy	-102054.371929
FMO2-MP2: Total energy	-102352.682252

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.
-9.698	-3.504	5.372	-3.728	-7.839	-0.018

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 : -0.023 / q_NPA : -0.017

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	0.027	0.012	3.787	-2.248	0.042	-0.040	-1.119	-1.131	0.004
4	A	6	PRO	0	-0.005	0.007	6.223	0.408	0.408	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.071	0.017	8.722	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.015	-0.008	12.181	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.024	0.022	8.883	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.006	0.021	10.968	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	11	CYS	0	0.011	-0.005	12.810	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.012	0.032	15.717	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.021	-0.014	10.514	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.932	-0.974	13.754	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.051	-0.023	15.526	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.097	0.046	16.002	0.009	0.009	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.028	0.002	13.809	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.922	0.960	16.521	0.160	0.160	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.019	0.007	19.801	0.014	0.014	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.064	0.022	16.936	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.034	0.040	18.439	0.017	0.017	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.906	0.980	21.035	0.152	0.152	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.020	-0.003	24.193	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.076	-0.118	21.613	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.020	-0.012	24.197	0.009	0.009	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.944	-0.976	23.538	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.038	-0.003	23.880	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.002	0.004	17.614	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.939	0.961	16.737	0.330	0.330	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.029	-0.037	12.964	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.005	0.002	12.308	0.053	0.053	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.027	-0.017	7.900	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.007	0.015	6.296	0.158	0.158	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.021	-0.012	6.165	-0.401	-0.401	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.084	0.047	7.271	0.156	0.156	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.004	-0.030	7.034	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.074	-0.035	7.529	0.099	0.099	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.016	-0.009	2.705	-0.906	0.054	0.315	-0.221	-1.054	0.000
37	A	39	ALA	0	0.004	0.004	2.670	-2.717	-1.041	0.654	-0.970	-1.361	-0.014
38	A	40	GLY	0	0.004	0.015	5.365	0.096	0.101	-0.001	-0.001	-0.002	0.000
39	A	41	GLY	0	-0.016	0.003	7.678	0.134	0.134	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.013	-0.022	9.178	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.928	0.976	11.524	0.194	0.194	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.002	-0.015	15.210	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.008	-0.032	17.666	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.016	0.032	12.821	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.768	-0.849	14.612	-0.306	-0.306	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.078	-0.035	11.385	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	49	ASH	0	-0.025	-0.035	10.781	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.005	-0.021	10.617	-0.138	-0.138	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.001	0.009	11.858	0.068	0.068	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.005	-0.004	13.508	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.007	0.004	15.301	0.031	0.031	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.038	0.012	17.592	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	CSS	0	-0.053	-0.021	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.010	-0.009	23.868	0.008	0.008	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.019	0.009	25.888	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.040	-0.001	24.032	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.021	-0.004	28.046	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.887	-0.958	30.377	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.019	0.011	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.025	0.031	27.479	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.906	0.955	27.086	0.164	0.164	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.046	0.018	27.754	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.047	-0.029	27.502	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.001	-0.018	22.238	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.015	-0.006	24.545	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.007	-0.006	26.244	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.924	-0.981	25.160	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.031	-0.019	19.739	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.010	0.002	22.806	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.032	-0.002	25.329	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.110	-0.051	19.969	0.010	0.010	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.008	-0.045	20.600	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.025	-0.013	21.703	0.013	0.013	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.047	0.025	22.274	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.040	0.005	19.965	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.020	-0.004	21.162	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.021	0.019	23.019	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.021	-0.045	23.327	0.007	0.007	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.015	0.010	21.164	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.981	-0.988	19.434	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.888	0.956	19.854	0.081	0.081	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.815	0.892	14.716	0.100	0.100	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.058	0.045	18.425	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.031	-0.022	16.495	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.893	-0.942	15.516	-0.307	-0.307	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.058	-0.031	15.341	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.040	0.034	16.219	0.050	0.050	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.021	-0.006	17.024	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.014	-0.005	17.300	0.024	0.024	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.038	0.016	20.093	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.038	-0.002	18.383	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.002	-0.011	21.095	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.011	0.014	22.360	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.008	0.006	16.675	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.063	0.001	18.889	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.031	-0.027	21.759	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	TRP	0	0.001	-0.040	17.232	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.046	-0.007	23.333	0.024	0.024	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.066	-0.017	21.750	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.001	-0.008	24.608	0.012	0.012	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.043	0.020	20.935	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.005	-0.017	23.921	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.803	0.908	20.833	0.204	0.204	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.840	-0.939	22.583	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.067	-0.034	22.485	0.017	0.017	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.039	0.013	18.668	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.032	0.020	20.103	0.022	0.022	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.111	0.033	20.068	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.762	-0.806	21.688	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	112	TRP	0	0.030	0.030	19.550	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.026	0.018	24.997	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.793	0.875	24.921	0.124	0.124	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.927	-0.974	28.530	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.832	-0.917	30.348	-0.106	-0.106	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.021	-0.025	26.314	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.114	-0.049	30.840	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.057	-0.023	33.470	0.007	0.007	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.046	-0.011	33.728	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.041	-0.017	32.407	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.021	-0.016	29.491	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.854	-0.916	25.840	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.023	-0.019	28.341	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.002	0.001	26.747	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.036	-0.013	26.352	0.012	0.012	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.027	-0.015	25.641	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.741	-0.874	21.902	-0.237	-0.237	0.000	0.000	0.000	0.000
127	A	129	TRP	0	0.015	-0.011	22.089	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.843	-0.910	18.682	-0.266	-0.266	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.051	-0.011	16.856	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.007	-0.004	16.708	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.020	0.018	16.135	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.018	-0.001	11.909	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.006	-0.013	11.953	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.014	-0.029	11.809	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.010	-0.010	9.323	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.034	-0.017	7.373	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.044	-0.002	7.307	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.843	-0.902	7.609	-0.608	-0.608	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.074	-0.055	2.138	0.331	-1.010	3.655	-0.532	-1.783	-0.003
140	A	142	SER	0	-0.019	-0.031	3.377	-0.371	0.144	0.039	-0.190	-0.364	-0.001
141	A	143	ILE	0	-0.020	0.006	2.584	-2.737	-0.748	0.751	-0.689	-2.051	-0.004
142	A	144	PRO	0	-0.003	-0.009	4.806	0.342	0.442	-0.001	-0.006	-0.093	0.000
143	A	145	LEU	0	0.022	0.012	8.061	0.090	0.090	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.870	0.943	10.426	0.537	0.537	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.037	0.035	12.947	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.939	-0.974	11.874	-0.587	-0.587	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.934	0.971	7.499	0.717	0.717	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.079	0.042	8.079	0.169	0.169	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.849	-0.941	7.029	-1.170	-1.170	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.848	0.933	10.629	0.514	0.514	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.047	-0.013	12.672	0.078	0.078	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.016	-0.004	12.047	0.063	0.063	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.030	0.008	14.832	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.070	0.053	15.574	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.018	0.018	17.629	0.021	0.021	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.010	-0.003	19.678	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.082	0.027	21.604	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.006	-0.003	22.626	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	GLN	0	-0.006	-0.012	22.822	0.007	0.007	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.009	0.021	17.660	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.011	-0.007	21.211	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.916	0.959	24.046	0.145	0.145	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.004	-0.007	21.108	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.003	0.008	18.498	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.885	0.943	22.298	0.129	0.129	0.000	0.000	0.000	0.000
166	A	168	TYR	0	0.002	0.017	25.463	0.012	0.012	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.053	0.014	23.745	0.010	0.010	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.000	0.011	26.919	0.009	0.009	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-1.007	-1.001	29.358	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.033	-0.016	27.853	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	TRP	0	-0.001	-0.003	25.923	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.041	-0.021	33.291	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.073	-0.052	36.765	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.025	-0.014	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.017	-0.017	37.611	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.800	-0.860	34.385	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.035	-0.031	32.373	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.079	-0.044	33.341	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.052	0.042	34.023	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.823	-0.912	28.102	-0.128	-0.128	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.904	-0.959	28.746	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.021	0.006	21.742	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	HIS	0	0.003	0.004	22.528	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.006	0.035	24.230	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.016	0.013	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.000	-0.005	20.284	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.043	-0.054	21.203	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.014	-0.002	22.211	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.009	0.000	21.329	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.918	0.951	17.066	0.211	0.211	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.030	0.026	19.120	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.025	0.013	21.405	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.049	0.020	13.914	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.015	-0.009	16.049	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.052	-0.020	18.196	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.021	-0.018	21.491	0.013	0.013	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.038	-0.027	16.832	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.027	-0.006	17.062	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.893	0.956	8.037	0.448	0.448	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.057	-0.003	12.733	0.041	0.041	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.086	-0.034	7.954	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.017	0.006	10.947	0.024	0.024	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.842	0.944	11.675	0.434	0.434	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.774	-0.882	10.861	-0.255	-0.255	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.004	0.007	12.444	0.040	0.040	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.001	0.008	14.248	0.032	0.032	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.054	0.019	17.529	0.019	0.019	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.861	-0.927	16.860	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.040	-0.013	17.802	0.010	0.010	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.010	0.004	19.635	0.010	0.010	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.007	-0.013	22.450	0.009	0.009	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.056	-0.018	23.171	0.005	0.005	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.072	-0.046	23.040	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.055	-0.003	26.428	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.007	0.011	29.236	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.785	-0.922	31.839	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.968	-0.971	32.700	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	220	TYR	0	0.064	0.016	30.764	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.006	0.009	28.201	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.011	-0.010	28.230	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.011	-0.002	29.410	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.001	0.000	22.617	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.836	0.911	24.698	0.010	0.010	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.026	0.013	25.279	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.048	0.032	24.392	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.010	-0.004	17.728	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.864	0.938	21.174	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.732	-0.847	23.292	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.071	-0.053	13.830	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.096	-0.050	17.036	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.011	0.006	19.498	0.011	0.011	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.123	-0.062	22.000	0.014	0.014	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.971	-0.997	24.302	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.011	0.017	26.482	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.011	-0.015	28.606	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.906	-0.944	30.989	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	239	TRP	0	-0.011	-0.048	27.119	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.032	0.027	32.962	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.027	-0.020	36.418	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.057	-0.019	31.714	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.074	0.055	34.769	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.005	-0.014	36.040	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.019	-0.022	34.679	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.029	0.024	30.948	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.011	-0.005	32.808	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.950	0.983	35.205	0.036	0.036	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.011	-0.002	26.453	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.029	0.008	30.867	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.906	-0.944	32.024	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.024	-0.019	30.523	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.032	0.012	28.276	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.860	0.928	29.984	0.087	0.087	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.070	-0.019	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.067	-0.044	30.518	0.006	0.006	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.026	0.012	25.822	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.038	0.027	25.162	0.001	0.001	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.018	-0.025	27.400	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.036	-0.033	26.717	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.002	0.006	19.460	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.029	0.007	22.014	0.014	0.014	0.000	0.000	0.000	0.000

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