FMO DATABASE

FMODB ID: Q1KZY

Calculation Name: 1CKQ-A-Xray372

Preferred Name: Type-2 restriction enzyme EcoRI

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1CKQ

Chain ID: A

ChEMBL ID: CHEMBL5729

UniProt ID: P00642

Base Structure: X-ray

Registration Date: 2023-03-13

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3296084.382136
FMO2-HF: Nuclear repulsion	3194215.958914
FMO2-HF: Total energy	-101868.423222
FMO2-MP2: Total energy	-102167.004503

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-20.496	-24.298	21.688	-8.622	-9.258	-0.057

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.040

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	19	GLY	0	0.077	0.039	3.822	0.218	1.279	-0.004	-0.385	-0.671	0.001
4	A	20	VAL	0	0.019	0.005	5.699	0.406	0.460	-0.001	-0.007	-0.045	0.000
5	A	21	ILE	0	-0.005	0.012	2.388	-0.556	-0.085	1.639	-0.568	-1.543	-0.002
6	A	22	GLY	0	0.045	0.028	2.405	0.113	0.998	2.248	-1.446	-1.686	0.000
7	A	23	ILE	0	-0.025	-0.008	3.115	-0.567	-2.079	0.130	1.800	-0.417	0.002
8	A	24	PHE	0	-0.016	-0.016	6.255	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.062	0.031	4.544	-0.246	-0.181	-0.001	-0.006	-0.057	0.000
10	A	26	ASP	-1	-0.829	-0.914	5.492	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.010	-0.003	7.934	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.007	-0.004	8.865	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	29	LYS	1	0.845	0.906	8.573	0.186	0.186	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.057	-0.026	11.130	0.007	0.007	0.000	0.000	0.000	0.000
15	A	31	HIS	0	-0.113	-0.065	13.649	0.009	0.009	0.000	0.000	0.000	0.000
16	A	32	ASP	-1	-0.882	-0.906	14.175	-0.159	-0.159	0.000	0.000	0.000	0.000
17	A	33	LEU	0	-0.044	-0.002	12.586	0.025	0.025	0.000	0.000	0.000	0.000
18	A	34	ALA	0	0.089	0.041	14.788	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.071	0.024	14.778	0.012	0.012	0.000	0.000	0.000	0.000
20	A	36	GLY	0	0.036	0.027	15.953	0.022	0.022	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.858	-0.913	16.451	0.050	0.050	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.023	0.025	10.625	0.021	0.021	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.014	-0.027	12.493	0.047	0.047	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.756	0.862	14.843	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.044	-0.013	9.621	0.011	0.011	0.000	0.000	0.000	0.000
26	A	42	VAL	0	0.032	0.021	9.678	0.027	0.027	0.000	0.000	0.000	0.000
27	A	43	LYS	1	0.883	0.944	11.523	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	44	LYS	1	0.887	0.954	12.979	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.042	0.028	8.290	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.010	-0.010	10.394	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.064	-0.066	12.287	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	48	ASN	0	-0.095	-0.040	10.863	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.848	-0.929	8.211	0.142	0.142	0.000	0.000	0.000	0.000
34	A	50	TYR	0	-0.025	-0.008	11.455	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	51	PRO	0	0.032	0.022	15.345	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	52	GLN	0	0.022	0.001	18.126	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.027	0.053	17.142	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.036	-0.042	20.407	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.062	0.052	15.686	0.000	0.000	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.772	0.868	19.631	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.021	-0.028	18.558	0.009	0.009	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.740	0.826	20.749	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	59	ASP	-1	-0.813	-0.899	22.988	0.054	0.054	0.000	0.000	0.000	0.000
44	A	60	SER	0	-0.035	-0.018	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	61	ILE	0	0.055	0.041	25.640	0.003	0.003	0.000	0.000	0.000	0.000
46	A	62	LYS	1	0.854	0.905	29.579	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.911	0.917	33.405	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	64	THR	0	-0.007	0.000	35.144	0.000	0.000	0.000	0.000	0.000	0.000
49	A	65	GLU	-1	-0.752	-0.847	30.093	0.067	0.067	0.000	0.000	0.000	0.000
50	A	66	ILE	0	0.006	0.007	30.810	0.001	0.001	0.000	0.000	0.000	0.000
51	A	67	ASN	0	-0.027	-0.029	33.391	0.002	0.002	0.000	0.000	0.000	0.000
52	A	68	GLU	-1	-0.887	-0.925	35.974	0.049	0.049	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.008	-0.005	32.128	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.010	-0.014	34.064	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	LYS	1	0.885	0.950	36.293	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.825	0.916	34.422	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.057	-0.014	32.891	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.847	-0.941	37.285	0.045	0.045	0.000	0.000	0.000	0.000
59	A	75	PRO	0	-0.031	-0.006	40.710	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.911	-0.950	43.456	0.035	0.035	0.000	0.000	0.000	0.000
61	A	77	LEU	0	-0.057	-0.019	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	GLY	0	0.013	0.004	39.236	0.001	0.001	0.000	0.000	0.000	0.000
63	A	79	GLY	0	0.015	0.010	39.853	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	80	THR	0	-0.043	-0.034	41.987	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.029	-0.019	39.110	0.002	0.002	0.000	0.000	0.000	0.000
66	A	82	PHE	0	0.026	0.017	42.245	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.048	0.034	41.063	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	84	SER	0	0.050	0.029	40.732	0.002	0.002	0.000	0.000	0.000	0.000
69	A	85	ASN	0	-0.020	-0.017	38.722	0.002	0.002	0.000	0.000	0.000	0.000
70	A	86	SER	0	0.003	0.005	37.012	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	SER	0	-0.046	-0.022	32.043	0.002	0.002	0.000	0.000	0.000	0.000
72	A	88	ILE	0	-0.026	0.003	27.584	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	89	LYS	1	0.896	0.919	26.788	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	90	PRO	0	0.027	0.036	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	91	ASP	-1	-0.841	-0.909	20.666	0.033	0.033	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.059	0.028	18.456	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	93	GLY	0	-0.030	0.000	18.903	0.010	0.010	0.000	0.000	0.000	0.000
78	A	94	ILE	0	-0.012	-0.015	20.174	0.010	0.010	0.000	0.000	0.000	0.000
79	A	95	VAL	0	-0.003	0.003	15.556	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.730	-0.817	18.834	0.102	0.102	0.000	0.000	0.000	0.000
81	A	97	VAL	0	-0.004	-0.010	19.041	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	LYS	1	0.813	0.914	21.082	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	99	ASP	-1	-0.754	-0.871	23.957	0.106	0.106	0.000	0.000	0.000	0.000
84	A	100	ASP	-1	-0.778	-0.908	25.211	0.099	0.099	0.000	0.000	0.000	0.000
85	A	101	TYR	0	-0.108	-0.061	27.699	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	102	GLY	0	-0.041	-0.011	28.753	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.896	-0.951	28.680	0.077	0.077	0.000	0.000	0.000	0.000
88	A	104	TRP	0	-0.089	-0.059	22.804	0.011	0.011	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.771	0.856	22.802	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.025	0.006	21.146	0.011	0.011	0.000	0.000	0.000	0.000
91	A	107	VAL	0	-0.018	-0.010	15.459	0.012	0.012	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.016	0.003	13.667	0.033	0.033	0.000	0.000	0.000	0.000
93	A	109	VAL	0	0.020	0.004	17.380	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.025	0.027	16.003	0.012	0.012	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.789	-0.849	17.950	0.041	0.041	0.000	0.000	0.000	0.000
96	A	112	ALA	0	0.033	0.015	17.967	0.002	0.002	0.000	0.000	0.000	0.000
97	A	113	LYS	1	0.737	0.854	19.816	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	114	HIS	0	0.061	0.038	20.770	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	115	GLN	0	-0.113	-0.086	24.346	0.009	0.009	0.000	0.000	0.000	0.000
100	A	116	GLY	0	0.036	0.040	26.645	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	117	LYS	1	0.978	0.971	27.436	0.018	0.018	0.000	0.000	0.000	0.000
102	A	118	ASP	-1	-0.804	-0.877	29.647	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.088	0.035	25.221	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.011	0.011	26.673	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	121	ASN	0	-0.033	-0.024	29.936	0.000	0.000	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.036	0.016	30.962	0.000	0.000	0.000	0.000	0.000	0.000
107	A	123	ARG	1	0.913	0.960	28.536	0.051	0.051	0.000	0.000	0.000	0.000
108	A	124	ASN	0	-0.092	-0.047	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	125	GLY	0	0.041	0.006	35.191	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.047	-0.002	36.108	0.002	0.002	0.000	0.000	0.000	0.000
111	A	127	LEU	0	0.020	0.030	38.470	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.032	-0.022	37.038	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	GLY	0	0.050	0.018	40.293	0.001	0.001	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.799	0.852	42.091	0.007	0.007	0.000	0.000	0.000	0.000
115	A	131	ARG	1	0.831	0.893	45.383	0.009	0.009	0.000	0.000	0.000	0.000
116	A	132	GLY	0	0.014	0.036	43.540	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	ASP	-1	-0.749	-0.848	44.151	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	134	GLN	0	-0.014	0.011	39.864	0.001	0.001	0.000	0.000	0.000	0.000
119	A	135	ASP	-1	-0.735	-0.850	36.689	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	136	LEU	0	-0.026	-0.002	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	137	MET	0	-0.033	-0.022	34.881	0.002	0.002	0.000	0.000	0.000	0.000
122	A	138	ALA	0	0.005	0.003	35.129	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	ALA	0	0.001	0.018	31.677	0.001	0.001	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.029	0.020	33.675	0.002	0.002	0.000	0.000	0.000	0.000
125	A	141	ASN	0	0.014	-0.014	32.365	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.016	0.020	31.606	0.003	0.003	0.000	0.000	0.000	0.000
127	A	143	ILE	0	0.064	0.038	24.693	0.002	0.002	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.762	-0.858	28.217	0.027	0.027	0.000	0.000	0.000	0.000
129	A	145	ARG	1	0.860	0.919	29.433	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	146	SER	0	0.003	-0.008	25.238	0.002	0.002	0.000	0.000	0.000	0.000
131	A	147	HIS	0	-0.002	-0.004	27.110	0.010	0.010	0.000	0.000	0.000	0.000
132	A	148	LYS	1	0.818	0.929	28.914	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	149	ASN	0	-0.019	-0.044	25.730	0.000	0.000	0.000	0.000	0.000	0.000
134	A	150	ILE	0	0.031	0.027	23.876	0.006	0.006	0.000	0.000	0.000	0.000
135	A	151	SER	0	0.027	0.012	26.167	0.005	0.005	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.822	-0.883	29.184	0.051	0.051	0.000	0.000	0.000	0.000
137	A	153	ILE	0	0.015	0.001	23.421	0.001	0.001	0.000	0.000	0.000	0.000
138	A	154	ALA	0	0.015	0.013	26.893	0.005	0.005	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.044	-0.033	27.924	0.000	0.000	0.000	0.000	0.000	0.000
140	A	156	PHE	0	-0.021	-0.021	26.114	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.020	0.007	22.187	0.004	0.004	0.000	0.000	0.000	0.000
142	A	158	LEU	0	0.000	0.010	27.626	0.006	0.006	0.000	0.000	0.000	0.000
143	A	159	SER	0	0.010	0.005	29.798	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.828	-0.883	24.860	0.138	0.138	0.000	0.000	0.000	0.000
145	A	161	SER	0	-0.027	-0.032	24.659	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	162	HIS	0	-0.050	-0.039	19.357	0.009	0.009	0.000	0.000	0.000	0.000
147	A	163	PHE	0	0.024	0.003	20.717	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	164	PRO	0	0.023	0.018	17.058	0.005	0.005	0.000	0.000	0.000	0.000
149	A	165	TYR	0	-0.078	-0.062	17.807	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.010	-0.009	13.610	0.010	0.010	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.028	-0.019	16.923	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	168	PHE	0	0.021	0.013	11.936	0.002	0.002	0.000	0.000	0.000	0.000
153	A	169	LEU	0	-0.045	-0.024	17.359	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.772	-0.893	18.537	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	171	GLY	0	0.063	0.027	20.936	0.010	0.010	0.000	0.000	0.000	0.000
156	A	172	SER	0	-0.073	-0.077	24.173	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.005	-0.011	26.289	0.005	0.005	0.000	0.000	0.000	0.000
158	A	174	PHE	0	0.012	0.008	22.510	0.010	0.010	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.037	0.045	22.214	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.004	-0.015	20.355	0.009	0.009	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.952	-0.961	20.656	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	178	ASN	0	-0.038	-0.032	24.445	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	ILE	0	0.024	0.026	24.028	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	180	SER	0	0.002	-0.021	27.256	0.006	0.006	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.036	-0.015	26.953	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	182	THR	0	0.008	0.011	30.614	0.004	0.004	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.809	0.887	32.907	0.025	0.025	0.000	0.000	0.000	0.000
168	A	184	PRO	0	-0.036	-0.031	35.504	0.000	0.000	0.000	0.000	0.000	0.000
169	A	185	ASP	-1	-0.815	-0.876	37.704	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	186	GLY	0	-0.002	0.005	37.699	0.001	0.001	0.000	0.000	0.000	0.000
171	A	187	ARG	1	0.812	0.873	37.689	0.023	0.023	0.000	0.000	0.000	0.000
172	A	188	VAL	0	0.009	0.004	33.696	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	VAL	0	-0.015	-0.007	33.794	0.003	0.003	0.000	0.000	0.000	0.000
174	A	190	ASN	0	-0.002	0.013	32.090	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.032	-0.014	28.577	0.004	0.004	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.860	-0.929	29.762	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	193	TYR	0	0.014	0.020	25.994	0.005	0.005	0.000	0.000	0.000	0.000
178	A	194	ASN	0	0.040	0.026	28.006	0.002	0.002	0.000	0.000	0.000	0.000
179	A	195	SER	0	0.005	0.005	30.768	0.004	0.004	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.057	0.021	32.428	0.000	0.000	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.045	-0.008	34.527	0.002	0.002	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.005	-0.013	30.017	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	ASN	0	0.009	0.012	25.967	0.003	0.003	0.000	0.000	0.000	0.000
184	A	200	ARG	1	0.736	0.837	28.052	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.065	0.042	21.904	0.005	0.005	0.000	0.000	0.000	0.000
186	A	202	ASP	-1	-0.877	-0.944	25.989	0.031	0.031	0.000	0.000	0.000	0.000
187	A	203	ARG	1	0.785	0.884	28.546	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	204	LEU	0	0.011	-0.006	23.590	0.002	0.002	0.000	0.000	0.000	0.000
189	A	205	THR	0	0.061	0.035	24.750	0.007	0.007	0.000	0.000	0.000	0.000
190	A	206	ALA	0	0.016	0.011	26.244	0.006	0.006	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.024	-0.010	24.968	0.004	0.004	0.000	0.000	0.000	0.000
192	A	208	ASN	0	-0.013	-0.017	21.146	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	209	TYR	0	0.006	-0.009	24.412	0.007	0.007	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.007	0.016	26.421	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	211	MET	0	-0.066	-0.022	21.605	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	212	PRO	0	0.002	-0.003	19.149	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	213	ILE	0	0.061	0.033	18.910	0.015	0.015	0.000	0.000	0.000	0.000
198	A	214	ASN	0	-0.030	-0.014	14.299	0.017	0.017	0.000	0.000	0.000	0.000
199	A	215	SER	0	0.005	0.007	13.702	0.032	0.032	0.000	0.000	0.000	0.000
200	A	216	ASN	0	-0.064	-0.053	11.914	-0.126	-0.126	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.036	-0.032	14.425	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	218	CYS	0	-0.051	0.011	16.131	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	219	ILE	0	0.014	0.002	17.827	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	220	ASN	0	0.013	0.007	20.394	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	221	LYS	1	0.920	0.966	23.783	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	222	PHE	0	0.067	0.022	25.927	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	223	VAL	0	-0.049	-0.024	29.636	0.000	0.000	0.000	0.000	0.000	0.000
208	A	224	ASN	0	0.014	-0.011	32.342	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	225	HIS	0	0.025	0.043	36.157	0.001	0.001	0.000	0.000	0.000	0.000
210	A	226	LYS	1	0.863	0.899	38.753	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.901	-0.949	40.649	0.052	0.052	0.000	0.000	0.000	0.000
212	A	228	LYS	1	0.951	0.974	38.712	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	229	SER	0	0.019	0.025	34.870	0.002	0.002	0.000	0.000	0.000	0.000
214	A	230	ILE	0	-0.008	-0.012	32.722	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	231	MET	0	0.008	0.035	28.282	0.006	0.006	0.000	0.000	0.000	0.000
216	A	232	LEU	0	-0.075	-0.039	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	233	GLN	0	0.003	0.002	24.810	0.006	0.006	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.014	-0.003	22.345	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	235	ALA	0	0.023	0.009	21.019	0.017	0.017	0.000	0.000	0.000	0.000
220	A	236	SER	0	0.028	0.009	15.577	0.014	0.014	0.000	0.000	0.000	0.000
221	A	237	ILE	0	-0.033	-0.010	17.088	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	238	TYR	0	0.022	0.010	11.653	0.010	0.010	0.000	0.000	0.000	0.000
223	A	239	THR	0	-0.048	-0.052	16.342	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	240	GLN	0	0.021	0.026	13.166	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	241	GLY	0	0.010	0.002	17.219	0.005	0.005	0.000	0.000	0.000	0.000
226	A	242	ASP	-1	-0.825	-0.922	17.152	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	243	GLY	0	-0.065	-0.046	20.209	0.005	0.005	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.718	0.825	18.552	0.124	0.124	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.747	-0.851	18.059	-0.103	-0.103	0.000	0.000	0.000	0.000
230	A	246	TRP	0	-0.051	-0.035	11.150	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.778	-0.878	8.900	-0.761	-0.761	0.000	0.000	0.000	0.000
232	A	248	SER	0	0.006	-0.042	10.530	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	249	LYS	1	0.739	0.869	3.356	4.735	5.152	0.001	-0.152	-0.266	0.000
234	A	250	ILE	0	-0.002	-0.020	5.961	-0.327	-0.327	0.000	0.000	0.000	0.000
235	A	251	MET	0	-0.035	0.003	6.994	0.331	0.331	0.000	0.000	0.000	0.000
236	A	252	PHE	0	0.020	-0.007	4.758	0.227	0.276	-0.001	-0.003	-0.045	0.000
237	A	253	GLU	-1	-0.792	-0.861	1.673	-23.687	-28.999	17.678	-7.855	-4.510	-0.058
238	A	254	ILE	0	0.007	0.016	5.215	0.546	0.566	-0.001	0.000	-0.018	0.000
239	A	255	MET	0	-0.022	-0.001	8.494	0.051	0.051	0.000	0.000	0.000	0.000
240	A	256	PHE	0	0.046	0.028	6.573	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	257	ASP	-1	-0.842	-0.902	7.513	0.936	0.936	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.003	0.011	9.028	-0.182	-0.182	0.000	0.000	0.000	0.000
243	A	259	SER	0	-0.002	-0.017	11.493	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	260	THR	0	-0.009	-0.019	9.522	-0.096	-0.096	0.000	0.000	0.000	0.000
245	A	261	THR	0	-0.093	-0.049	12.084	-0.082	-0.082	0.000	0.000	0.000	0.000
246	A	262	SER	0	0.030	-0.017	14.640	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.015	0.003	13.575	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	264	ARG	1	0.913	0.958	13.730	-0.430	-0.430	0.000	0.000	0.000	0.000
249	A	265	VAL	0	-0.049	-0.007	17.409	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	266	LEU	0	0.010	-0.006	20.069	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	267	GLY	0	0.015	0.018	20.338	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	268	ARG	1	0.896	0.947	21.207	-0.147	-0.147	0.000	0.000	0.000	0.000
253	A	269	ASP	-1	-0.796	-0.858	24.383	0.107	0.107	0.000	0.000	0.000	0.000
254	A	270	LEU	0	-0.017	-0.014	19.370	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	271	PHE	0	0.021	0.022	22.895	0.003	0.003	0.000	0.000	0.000	0.000
256	A	272	GLU	-1	-0.822	-0.903	24.554	0.070	0.070	0.000	0.000	0.000	0.000
257	A	273	GLN	0	-0.077	-0.046	23.083	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	274	LEU	0	-0.053	-0.041	18.229	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	THR	0	-0.066	-0.016	22.277	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	276	SER	0	-0.053	-0.048	25.515	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	277	LYS	1	0.780	0.903	22.915	-0.092	-0.092	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)