FMO DATABASE

FMODB ID: PJ229

Calculation Name: 1EKQ-A-Xray30

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 1EKQ

Chain ID: A

ChEMBL ID:

UniProt ID: P39593

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandCharge	CSD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3475199.789586
FMO2-HF: Nuclear repulsion	3374949.107544
FMO2-HF: Total energy	-100250.682042
FMO2-MP2: Total energy	-100541.496059

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.
-37.621	-34.463	37.712	-16.097	-24.77	-0.024

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 : -0.035 / q_NPA : 0.019

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	ALA	0	0.068	0.027	3.284	-2.481	0.597	0.039	-1.616	-1.502	-0.003
4	A	4	GLN	0	0.006	0.004	5.613	0.022	0.022	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.031	-0.033	3.356	-1.146	-0.511	0.855	-0.399	-1.091	0.003
6	A	6	ALA	0	0.014	0.019	2.324	-2.441	-1.227	1.365	-0.821	-1.758	-0.003
7	A	7	ALA	0	0.014	0.017	3.124	0.999	0.218	0.136	0.916	-0.270	0.000
8	A	8	LYS	1	0.899	0.953	5.914	-0.410	-0.410	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.019	0.024	3.289	-0.615	-0.151	0.164	-0.167	-0.462	-0.002
10	A	10	LEU	0	0.016	0.016	5.840	0.205	0.205	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.056	-0.058	8.516	0.131	0.131	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.025	-0.003	8.884	0.108	0.108	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	0.007	9.195	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.814	0.907	11.694	0.601	0.601	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.856	0.965	11.768	0.346	0.346	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.008	-0.024	12.802	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.027	0.041	15.812	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.027	0.003	13.412	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.053	0.017	16.606	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	0.006	15.591	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.002	-0.036	18.584	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.004	-0.006	19.888	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.033	0.001	21.641	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.023	22.646	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.012	0.014	24.694	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.009	-0.010	27.237	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.011	0.007	28.290	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.027	-0.014	23.589	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.065	0.059	24.318	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.010	0.013	25.027	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.023	0.001	20.797	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.003	-0.005	19.519	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.024	0.007	20.469	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.019	-0.005	22.018	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.037	0.014	19.329	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.010	-0.006	15.925	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.014	0.000	18.077	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.014	0.002	19.625	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.019	-0.011	12.033	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.025	0.026	15.329	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.029	0.005	15.380	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.027	-0.001	17.227	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.048	-0.009	20.511	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.015	0.023	21.764	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.001	-0.017	22.961	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.023	0.037	25.953	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.002	-0.005	27.349	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.017	0.023	29.516	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.002	0.980	32.445	0.082	0.082	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.950	-0.981	33.746	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.877	-0.926	31.526	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.058	-0.019	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.014	27.633	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.867	-0.934	28.278	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.037	-0.018	26.313	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.059	0.045	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.911	0.981	23.027	0.096	0.096	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.020	0.004	24.182	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.030	0.010	20.469	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.044	0.024	17.010	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.002	-0.015	14.764	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	0.010	16.901	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.025	-0.006	15.932	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.005	-0.004	18.669	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.004	-0.034	20.458	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.001	0.014	22.509	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.026	0.022	25.202	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.118	-0.097	26.649	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.017	0.013	28.443	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.057	0.036	31.048	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.936	0.962	32.973	0.074	0.074	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.874	-0.939	34.245	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.003	-0.008	30.043	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.044	0.019	28.936	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.870	-0.926	29.544	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.032	0.020	30.374	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.020	-0.011	25.654	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.022	0.023	25.917	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.022	0.007	27.809	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.033	0.016	25.428	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.032	0.003	23.291	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.832	0.915	24.058	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.001	0.000	26.446	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.024	0.019	21.070	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.022	-0.001	21.352	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.943	-0.986	23.226	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.091	-0.065	24.083	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.018	0.010	20.674	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.001	0.030	18.582	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.012	0.016	14.028	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.007	16.346	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.020	-0.009	12.446	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.016	0.004	16.087	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.674	-0.796	17.504	-0.394	-0.394	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.029	-0.023	19.274	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.078	0.028	22.020	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.044	-0.023	23.767	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.021	0.014	24.534	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.024	-0.016	26.394	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.075	-0.025	28.952	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.022	-0.006	30.865	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.046	0.002	32.146	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.094	0.042	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.897	0.973	27.894	0.151	0.151	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.010	-0.004	28.489	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.977	-0.976	29.035	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.051	0.010	29.297	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.012	0.000	24.824	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.867	0.928	25.592	0.078	0.078	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.821	-0.925	27.533	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.015	0.008	23.231	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.063	-0.015	21.506	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.793	0.914	24.313	0.087	0.087	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.822	-0.899	27.323	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	0.008	21.802	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.931	0.988	20.838	0.102	0.102	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.028	0.006	17.488	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.062	0.063	13.061	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.012	0.003	11.552	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.012	0.009	13.590	0.040	0.040	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.874	0.917	12.356	0.544	0.544	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.062	0.031	15.313	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.041	-0.002	17.183	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.070	-0.002	19.533	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.005	0.000	20.462	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.746	-0.849	21.349	-0.227	-0.227	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.032	0.025	17.144	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.010	-0.008	20.554	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.066	-0.036	23.289	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.010	-0.003	22.238	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.040	-0.042	19.870	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	NME	0	-0.011	0.027	22.941	0.013	0.013	0.000	0.000	0.000	0.000
133	A	146	ACE	0	0.056	0.019	16.236	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.018	0.001	17.032	0.020	0.020	0.000	0.000	0.000	0.000
135	A	148	GLY	0	0.041	0.011	17.080	0.004	0.004	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.886	-0.953	18.438	0.056	0.056	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.002	0.024	15.781	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	151	ILE	0	0.035	0.016	13.209	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	152	ARG	1	0.916	0.968	15.239	-0.086	-0.086	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.004	0.015	17.920	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.027	0.002	13.516	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	155	GLN	0	0.050	0.024	12.984	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.050	-0.025	15.398	0.008	0.008	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.022	-0.001	17.580	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.029	0.031	13.762	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	159	GLN	0	-0.041	-0.021	15.686	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.882	0.957	17.707	0.038	0.038	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.036	-0.037	18.686	0.006	0.006	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.016	0.015	16.944	0.004	0.004	0.000	0.000	0.000	0.000
150	A	163	THR	0	0.033	0.015	14.780	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	164	VAL	0	-0.008	-0.001	8.773	0.046	0.046	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.040	-0.016	11.863	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.007	-0.004	10.481	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	167	ILE	0	0.003	-0.005	11.955	0.042	0.042	0.000	0.000	0.000	0.000
155	A	168	THR	0	-0.001	-0.002	13.531	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	169	GLY	0	-0.009	-0.016	15.490	0.081	0.081	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.933	-0.960	15.912	-0.227	-0.227	0.000	0.000	0.000	0.000
158	A	171	VAL	0	-0.002	0.064	13.150	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.813	-0.903	10.604	-0.642	-0.642	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.007	-0.006	10.837	0.020	0.020	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.018	-0.008	6.764	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	175	ALA	0	-0.008	-0.006	8.664	0.193	0.193	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.709	-0.851	8.936	0.081	0.081	0.000	0.000	0.000	0.000
164	A	177	THR	0	0.001	-0.012	11.001	0.056	0.056	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.078	-0.049	11.312	0.037	0.037	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.038	-0.007	7.173	0.497	0.497	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.007	-0.008	8.510	-0.302	-0.302	0.000	0.000	0.000	0.000
168	A	181	TYR	0	0.010	0.001	2.292	-10.970	-9.127	5.074	-2.538	-4.378	0.007
169	A	182	THR	0	-0.021	0.025	6.935	-0.237	-0.237	0.000	0.000	0.000	0.000
170	A	183	LEU	0	-0.020	-0.003	5.648	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	184	HIS	0	0.010	0.007	9.200	0.092	0.092	0.000	0.000	0.000	0.000
172	A	185	ASN	0	-0.027	0.007	9.883	-0.166	-0.166	0.000	0.000	0.000	0.000
173	A	186	GLY	0	0.079	0.038	12.941	0.001	0.001	0.000	0.000	0.000	0.000
174	A	187	HIS	0	0.049	0.018	15.571	0.047	0.047	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.994	0.981	19.335	0.184	0.184	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.013	0.009	22.364	0.013	0.013	0.000	0.000	0.000	0.000
177	A	190	LEU	0	0.017	0.023	16.922	0.011	0.011	0.000	0.000	0.000	0.000
178	A	191	THR	0	-0.068	-0.045	21.395	0.014	0.014	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.892	0.947	23.886	0.185	0.185	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.030	0.033	23.338	0.014	0.014	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.028	0.022	23.828	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.123	0.049	22.756	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.030	0.007	19.692	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.031	0.020	17.681	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	198	CSD	-1	-0.814	-0.875	17.251	-0.339	-0.339	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.011	0.010	16.795	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.009	0.012	11.194	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	201	THR	0	-0.020	-0.027	13.006	-0.123	-0.123	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.049	0.003	14.027	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	203	VAL	0	-0.023	-0.001	10.597	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	204	VAL	0	-0.009	-0.019	9.231	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.020	0.013	10.233	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.001	-0.014	12.305	0.034	0.034	0.000	0.000	0.000	0.000
194	A	207	PHE	0	0.000	-0.015	5.862	0.036	0.036	0.000	0.000	0.000	0.000
195	A	208	CYS	0	-0.023	-0.011	8.643	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	ALA	0	-0.038	0.003	10.160	0.115	0.115	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.075	-0.043	8.289	0.081	0.081	0.000	0.000	0.000	0.000
198	A	211	GLU	-1	-0.891	-0.920	4.840	0.056	0.056	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.892	-0.956	7.979	-0.140	-0.140	0.000	0.000	0.000	0.000
200	A	213	ASN	0	-0.041	0.001	6.643	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	214	PRO	0	0.073	0.021	6.855	-0.256	-0.256	0.000	0.000	0.000	0.000
202	A	215	LEU	0	-0.007	-0.003	4.663	-0.433	-0.301	-0.001	-0.008	-0.121	0.000
203	A	216	PHE	0	0.003	-0.019	2.727	-4.797	-1.646	3.513	-1.636	-5.027	-0.016
204	A	217	ALA	0	0.061	0.050	2.493	-5.076	-4.077	1.347	-0.696	-1.650	-0.019
205	A	218	ALA	0	0.009	0.000	5.215	-0.304	-0.249	-0.001	-0.003	-0.050	0.000
206	A	219	ILE	0	-0.017	-0.003	2.475	-1.631	-0.447	2.501	-0.660	-3.026	-0.004
207	A	220	ALA	0	0.016	0.000	2.490	-0.162	0.630	1.057	-0.509	-1.340	-0.004
208	A	221	ALA	0	-0.010	0.020	3.706	0.864	0.942	0.024	0.020	-0.123	0.000
209	A	222	ILE	0	-0.004	-0.015	7.172	0.381	0.381	0.000	0.000	0.000	0.000
210	A	223	SER	0	-0.001	0.009	5.553	0.378	0.378	0.000	0.000	0.000	0.000
211	A	224	SER	0	-0.018	-0.020	6.869	0.415	0.415	0.000	0.000	0.000	0.000
212	A	225	TYR	0	-0.044	-0.038	8.980	0.250	0.250	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.053	0.012	11.090	0.148	0.148	0.000	0.000	0.000	0.000
214	A	227	VAL	0	-0.010	-0.002	10.087	0.135	0.135	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.031	0.019	12.743	0.107	0.107	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.003	-0.009	15.031	0.083	0.083	0.000	0.000	0.000	0.000
217	A	230	GLN	0	-0.044	-0.028	14.401	0.004	0.004	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.038	0.017	15.640	0.056	0.056	0.000	0.000	0.000	0.000
219	A	232	ALA	0	0.007	0.013	18.701	0.039	0.039	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.015	-0.014	20.504	0.034	0.034	0.000	0.000	0.000	0.000
221	A	234	GLN	0	-0.018	-0.006	19.827	0.049	0.049	0.000	0.000	0.000	0.000
222	A	235	GLN	0	-0.020	-0.001	22.982	0.023	0.023	0.000	0.000	0.000	0.000
223	A	236	THR	0	-0.068	-0.037	24.691	0.017	0.017	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.012	0.025	26.462	0.016	0.016	0.000	0.000	0.000	0.000
225	A	238	ASP	-1	-0.914	-0.915	28.370	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	239	LYS	1	0.939	0.974	29.701	0.154	0.154	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.024	0.019	30.029	0.007	0.007	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.008	-0.024	27.777	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	242	GLY	0	0.036	0.035	27.855	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.043	0.009	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	244	PHE	0	0.027	0.028	20.135	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	245	GLN	0	0.009	0.017	23.820	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	246	ILE	0	-0.018	-0.013	24.022	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	247	GLU	-1	-0.846	-0.922	23.111	-0.253	-0.253	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.012	0.002	17.426	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	249	LEU	0	-0.012	-0.007	19.315	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	250	ASN	0	-0.001	-0.014	20.685	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.882	0.947	17.458	0.281	0.281	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.025	0.000	14.765	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	253	SER	0	0.034	0.040	15.984	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	254	THR	0	-0.030	-0.010	18.094	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.013	0.029	12.802	0.020	0.020	0.000	0.000	0.000	0.000
243	A	256	THR	0	-0.012	-0.034	14.145	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.811	-0.906	9.889	-0.455	-0.455	0.000	0.000	0.000	0.000
245	A	258	GLN	0	0.024	0.001	10.680	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.717	-0.842	12.969	-0.379	-0.379	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.037	-0.025	6.665	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	261	GLN	0	-0.057	-0.053	8.885	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.932	-0.950	9.827	-0.207	-0.207	0.000	0.000	0.000	0.000
250	A	263	TRP	0	-0.021	0.004	11.932	0.051	0.051	0.000	0.000	0.000	0.000
251	A	264	ALA	0	0.025	0.028	7.176	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	265	THR	0	-0.039	-0.006	9.107	0.141	0.141	0.000	0.000	0.000	0.000
253	A	266	ILE	0	-0.015	-0.021	2.876	-1.122	-0.125	0.172	-0.215	-0.954	0.000
254	A	267	GLU	-1	-0.910	-0.964	6.285	0.680	0.680	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.873	0.940	4.689	-3.869	-3.679	-0.001	-0.026	-0.162	0.000
256	A	269	VAL	0	-0.027	-0.018	6.503	-0.324	-0.324	0.000	0.000	0.000	0.000
257	A	0	NME	0	-0.011	0.001	9.973	0.053	0.053	0.000	0.000	0.000	0.000
258	A	273	HOH	0	-0.027	-0.025	28.079	0.004	0.004	0.000	0.000	0.000	0.000
259	A	274	HOH	0	-0.034	-0.029	29.485	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	HOH	0	0.033	0.034	17.832	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	277	HOH	0	-0.018	-0.021	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	278	HOH	0	-0.017	-0.028	12.564	0.026	0.026	0.000	0.000	0.000	0.000
263	A	279	HOH	0	-0.028	-0.039	28.840	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	280	HOH	0	0.010	-0.005	27.776	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	281	HOH	0	-0.032	-0.024	17.964	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	282	HOH	0	-0.030	-0.026	31.948	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	HOH	0	0.003	0.003	19.459	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	284	HOH	0	-0.033	-0.017	22.973	0.003	0.003	0.000	0.000	0.000	0.000
269	A	285	HOH	0	-0.008	-0.019	20.357	0.014	0.014	0.000	0.000	0.000	0.000
270	A	286	HOH	0	-0.001	-0.011	25.297	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	287	HOH	0	-0.048	-0.029	20.172	0.007	0.007	0.000	0.000	0.000	0.000
272	A	288	HOH	0	-0.052	-0.031	24.724	0.005	0.005	0.000	0.000	0.000	0.000
273	A	289	HOH	0	-0.065	-0.062	17.464	0.009	0.009	0.000	0.000	0.000	0.000
274	A	290	HOH	0	-0.002	-0.008	13.579	0.022	0.022	0.000	0.000	0.000	0.000
275	A	291	HOH	0	0.014	0.015	32.443	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	292	HOH	0	0.018	0.003	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	293	HOH	0	-0.054	-0.046	25.639	0.008	0.008	0.000	0.000	0.000	0.000
278	A	294	HOH	0	-0.043	-0.029	21.094	0.004	0.004	0.000	0.000	0.000	0.000
279	A	295	HOH	0	0.010	0.013	11.213	0.028	0.028	0.000	0.000	0.000	0.000
280	A	296	HOH	0	-0.016	-0.039	26.338	0.002	0.002	0.000	0.000	0.000	0.000
281	A	297	HOH	0	-0.050	-0.027	10.358	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	298	HOH	0	-0.046	-0.022	20.885	0.004	0.004	0.000	0.000	0.000	0.000
283	A	299	HOH	0	-0.012	-0.029	8.488	-0.147	-0.147	0.000	0.000	0.000	0.000
284	A	300	HOH	0	0.015	-0.005	19.525	0.004	0.004	0.000	0.000	0.000	0.000
285	A	301	HOH	0	-0.005	-0.003	8.299	0.043	0.043	0.000	0.000	0.000	0.000
286	A	302	HOH	0	-0.032	-0.012	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	303	HOH	0	0.010	0.011	9.013	0.085	0.085	0.000	0.000	0.000	0.000
288	A	306	HOH	0	-0.013	-0.021	20.676	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	307	HOH	0	0.008	0.006	27.127	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	309	HOH	0	-0.065	-0.051	25.332	0.005	0.005	0.000	0.000	0.000	0.000
291	A	310	HOH	0	0.010	0.006	18.829	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	311	HOH	0	0.035	0.035	27.385	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	312	HOH	0	-0.055	-0.036	10.330	0.054	0.054	0.000	0.000	0.000	0.000
294	A	313	HOH	0	-0.047	-0.057	22.151	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	314	HOH	0	-0.060	-0.042	17.204	0.009	0.009	0.000	0.000	0.000	0.000
296	A	315	HOH	0	-0.009	-0.004	28.253	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	316	HOH	0	-0.031	-0.030	21.664	0.009	0.009	0.000	0.000	0.000	0.000
298	A	318	HOH	0	0.012	0.013	29.470	0.000	0.000	0.000	0.000	0.000	0.000
299	A	319	HOH	0	-0.037	-0.029	17.283	0.009	0.009	0.000	0.000	0.000	0.000
300	A	321	HOH	0	-0.016	-0.012	26.556	0.005	0.005	0.000	0.000	0.000	0.000
301	A	322	HOH	0	-0.037	-0.019	28.722	0.003	0.003	0.000	0.000	0.000	0.000
302	A	323	HOH	0	-0.076	-0.065	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	324	HOH	0	-0.025	-0.030	11.009	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	325	HOH	0	-0.040	-0.022	14.081	0.010	0.010	0.000	0.000	0.000	0.000
305	A	326	HOH	0	0.009	0.008	34.783	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	327	HOH	0	-0.045	-0.027	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	328	HOH	0	0.023	0.013	6.677	-0.169	-0.169	0.000	0.000	0.000	0.000
308	A	329	HOH	0	-0.009	-0.007	16.747	0.009	0.009	0.000	0.000	0.000	0.000
309	A	330	HOH	0	0.018	0.012	23.489	0.003	0.003	0.000	0.000	0.000	0.000
310	A	331	HOH	0	-0.024	-0.024	22.712	0.004	0.004	0.000	0.000	0.000	0.000
311	A	334	HOH	0	0.006	0.030	18.239	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	335	HOH	0	-0.060	-0.045	20.246	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	336	HOH	0	0.013	0.020	30.263	0.001	0.001	0.000	0.000	0.000	0.000
314	A	337	HOH	0	-0.054	-0.040	8.520	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	340	HOH	0	-0.043	-0.026	32.231	0.002	0.002	0.000	0.000	0.000	0.000
316	A	343	HOH	0	0.036	0.027	7.960	-0.080	-0.080	0.000	0.000	0.000	0.000
317	A	346	HOH	0	-0.007	-0.013	29.671	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	HOH	0	0.003	-0.003	13.470	0.007	0.007	0.000	0.000	0.000	0.000
319	A	351	HOH	0	-0.014	-0.010	29.172	0.003	0.003	0.000	0.000	0.000	0.000
320	A	352	HOH	0	-0.016	-0.041	19.877	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	354	HOH	0	-0.053	-0.016	18.673	0.007	0.007	0.000	0.000	0.000	0.000
322	A	355	HOH	0	-0.015	-0.026	1.660	-5.695	-17.072	21.468	-7.453	-2.638	0.016
323	A	356	HOH	0	0.014	0.014	5.682	0.020	0.020	0.000	0.000	0.000	0.000
324	A	357	HOH	0	-0.065	-0.086	12.745	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	358	HOH	0	0.003	0.004	18.853	0.008	0.008	0.000	0.000	0.000	0.000
326	A	359	HOH	0	-0.075	-0.064	18.048	0.012	0.012	0.000	0.000	0.000	0.000
327	A	361	HOH	0	-0.032	-0.020	30.078	0.004	0.004	0.000	0.000	0.000	0.000
328	A	363	HOH	0	-0.066	-0.041	17.433	0.015	0.015	0.000	0.000	0.000	0.000
329	A	364	HOH	0	0.007	-0.003	33.834	0.000	0.000	0.000	0.000	0.000	0.000
330	A	365	HOH	0	-0.040	-0.023	14.995	0.018	0.018	0.000	0.000	0.000	0.000
331	A	366	HOH	0	0.003	-0.005	19.532	0.017	0.017	0.000	0.000	0.000	0.000
332	A	368	HOH	0	0.002	-0.001	18.517	0.018	0.018	0.000	0.000	0.000	0.000
333	A	369	HOH	0	-0.035	-0.019	19.879	0.011	0.011	0.000	0.000	0.000	0.000
334	A	370	HOH	0	0.006	0.010	31.272	0.003	0.003	0.000	0.000	0.000	0.000
335	A	372	HOH	0	0.012	-0.003	27.338	0.007	0.007	0.000	0.000	0.000	0.000
336	A	373	HOH	0	0.053	0.044	17.152	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	374	HOH	0	-0.035	-0.026	18.779	0.013	0.013	0.000	0.000	0.000	0.000
338	A	376	HOH	0	-0.052	-0.038	15.215	0.028	0.028	0.000	0.000	0.000	0.000
339	A	381	HOH	0	-0.006	-0.010	20.249	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	382	HOH	0	0.029	0.025	21.948	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	383	HOH	0	-0.040	-0.024	20.779	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	384	HOH	0	-0.013	-0.020	3.849	0.149	0.653	0.000	-0.286	-0.218	0.001
343	A	385	HOH	0	-0.025	-0.045	24.450	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	387	HOH	0	-0.051	-0.023	23.963	0.003	0.003	0.000	0.000	0.000	0.000
345	A	388	HOH	0	-0.018	-0.017	24.965	0.005	0.005	0.000	0.000	0.000	0.000
346	A	389	HOH	0	-0.060	-0.032	18.038	0.014	0.014	0.000	0.000	0.000	0.000
347	A	390	HOH	0	-0.039	-0.035	20.829	0.006	0.006	0.000	0.000	0.000	0.000
348	A	391	HOH	0	0.010	0.000	12.545	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	392	HOH	0	-0.016	-0.009	7.589	0.019	0.019	0.000	0.000	0.000	0.000
350	A	393	HOH	0	-0.036	-0.052	11.290	0.015	0.015	0.000	0.000	0.000	0.000
351	A	394	HOH	0	-0.023	-0.026	9.117	0.039	0.039	0.000	0.000	0.000	0.000
352	A	396	HOH	0	-0.031	-0.010	24.304	0.003	0.003	0.000	0.000	0.000	0.000

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