FMO DATABASE

FMODB ID: XQ4YP

Calculation Name: 4FSW-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 8-chloro-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one

ligand 3-letter code: HK6

PDB ID: 4FSW

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3719867.158917
FMO2-HF: Nuclear repulsion	3612433.981032
FMO2-HF: Total energy	-107433.177885
FMO2-MP2: Total energy	-107743.796588

3D Structure

Snapshot

Ligand structure

HK6

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.
-78.952	-57.334	36.146	-18.207	-39.559	-0.023

Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK6)

Summations of interaction energy for fragment #262(A:301:HK6)

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.
-78.952	-57.334	36.146	-18.207	-39.559	0.023

Interaction energy analysis for fragmet #262(A:301:HK6)

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 : -0.009

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].
1	A	9	TRP	1	0.741	0.857	11.664	-1.440	-1.440	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.845	-0.912	14.539	0.819	0.819	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.021	-0.010	10.425	0.291	0.291	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.002	-0.005	9.511	-0.241	-0.241	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.005	0.004	4.801	0.075	0.266	0.000	-0.012	-0.178	0.000
6	A	14	THR	0	0.004	0.014	8.152	0.704	0.704	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.076	-0.037	2.826	-5.331	-0.339	2.877	-1.597	-6.273	0.020
8	A	16	GLY	0	0.044	0.025	3.496	-6.695	-5.231	0.103	-0.466	-1.101	0.000
9	A	17	GLU	-1	-0.887	-0.956	4.580	0.218	0.370	0.000	-0.013	-0.139	0.000
10	A	18	GLY	0	0.024	0.024	6.756	-0.460	-0.460	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.024	0.035	6.401	0.179	0.179	0.000	0.000	0.000	0.000
12	A	20	TYR	0	0.543	0.640	8.487	0.354	0.354	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.054	0.035	10.799	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.828	-0.888	7.135	0.034	0.034	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.017	-0.009	2.018	0.117	-0.851	5.716	-1.164	-3.584	0.012
16	A	24	GLN	0	-0.022	-0.032	5.173	-0.561	-0.449	-0.001	-0.004	-0.108	0.000
17	A	25	LEU	0	0.005	0.011	5.586	1.090	1.090	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.036	-0.030	7.116	-0.951	-0.951	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.071	0.038	9.751	0.386	0.386	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.090	-0.034	12.436	-0.405	-0.405	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.004	0.993	15.264	-0.720	-0.720	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.055	-0.024	18.699	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.028	-0.006	16.144	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.909	-0.942	14.680	0.894	0.894	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.977	-0.988	11.351	2.348	2.348	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.023	0.012	7.681	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.038	-0.027	6.886	0.315	0.315	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.045	0.029	2.551	-1.593	-0.588	0.649	-0.634	-1.021	0.005
29	A	37	VAL	0	-0.053	-0.036	4.470	-1.233	-1.085	-0.001	-0.013	-0.134	0.000
30	A	38	LYS	1	0.876	0.939	4.326	-0.382	-0.226	-0.001	-0.008	-0.147	0.000
31	A	39	ILE	0	-0.016	-0.002	6.087	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.019	0.012	9.193	-0.270	-0.270	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.784	-0.898	11.386	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.030	-0.021	14.836	0.037	0.037	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.186	0.179	12.523	0.727	0.727	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.927	0.951	16.202	0.065	0.065	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.058	-0.030	18.794	0.020	0.020	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.028	0.008	18.095	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.769	-0.841	17.144	0.121	0.121	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.067	-0.036	16.858	0.024	0.024	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.019	0.007	14.162	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.695	-0.843	8.064	-0.598	-0.598	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.162	-0.091	12.681	0.018	0.018	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.106	0.046	10.743	0.082	0.082	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.801	0.869	13.816	0.020	0.020	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.874	0.938	16.073	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.772	-0.869	7.834	0.648	0.648	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.004	0.009	12.340	0.181	0.181	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.102	-0.049	13.504	0.071	0.071	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.056	0.009	13.675	0.010	0.010	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.030	-0.005	9.025	0.324	0.324	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.873	0.950	12.880	-0.654	-0.654	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.076	-0.018	16.007	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.066	-0.018	12.070	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.036	-0.031	15.024	0.289	0.289	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.031	0.019	14.273	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.879	-0.925	13.141	1.136	1.136	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.021	-0.029	12.060	0.049	0.049	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.065	-0.026	10.942	-0.218	-0.218	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.005	0.020	5.234	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.947	0.982	7.963	-2.632	-2.632	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.017	0.005	8.505	0.565	0.565	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.013	-0.018	8.269	-0.700	-0.700	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.012	-0.008	11.780	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.028	-0.015	11.795	0.161	0.161	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.904	0.955	13.617	-1.383	-1.383	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.920	0.973	14.891	-0.328	-0.328	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.893	-0.936	17.166	0.642	0.642	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.011	0.004	18.956	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.142	-0.101	18.172	0.021	0.021	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.039	0.037	13.646	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.053	-0.037	12.854	0.132	0.132	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.052	0.037	10.647	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.016	-0.029	7.812	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.001	0.006	7.512	0.221	0.221	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.022	0.000	4.268	-0.908	-0.746	0.000	-0.013	-0.148	0.000
77	A	85	GLU	-1	-0.805	-0.908	5.912	4.494	4.494	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.004	0.012	2.558	-3.323	2.243	2.021	-2.281	-5.306	0.013
79	A	87	CYS	0	-0.015	0.002	2.064	-12.274	-10.638	5.035	-2.870	-3.801	0.037
80	A	88	SER	0	0.034	0.001	1.801	-18.022	-20.295	12.197	-5.332	-4.593	-0.061
81	A	89	GLY	0	0.002	0.023	3.757	0.255	1.136	0.139	-0.268	-0.752	-0.002
82	A	90	GLY	0	0.031	0.010	2.812	-1.643	0.131	3.025	-1.954	-2.845	0.004
83	A	91	GLU	-1	-0.895	-0.959	2.731	-19.643	-16.410	0.393	-0.201	-3.425	-0.014
84	A	92	LEU	0	-0.001	-0.012	4.979	0.645	0.810	-0.001	-0.006	-0.159	0.000
85	A	93	PHE	0	-0.027	-0.019	7.503	0.597	0.597	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.877	-0.933	5.597	-5.580	-5.580	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.721	0.837	7.484	1.487	1.487	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.092	-0.029	11.416	0.361	0.361	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.901	-0.953	13.646	-0.946	-0.946	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.007	-0.021	14.764	0.083	0.083	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.950	-0.986	17.540	-0.688	-0.688	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.072	-0.025	19.644	0.111	0.111	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.016	-0.001	17.802	0.060	0.060	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.012	0.009	13.890	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.012	0.002	18.472	0.056	0.056	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.818	-0.918	20.497	-0.271	-0.271	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.019	-0.002	22.068	0.004	0.004	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.880	-0.925	17.099	-0.306	-0.306	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.049	0.015	17.483	0.014	0.014	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.101	-0.072	18.551	0.037	0.037	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.908	0.971	13.702	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.016	-0.011	12.271	0.082	0.082	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.034	0.002	16.018	0.075	0.075	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.064	-0.056	18.321	0.074	0.074	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.003	0.005	13.794	0.061	0.061	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.030	0.022	13.822	0.123	0.123	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.035	-0.020	16.215	0.069	0.069	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.041	-0.006	17.730	0.028	0.028	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.063	0.028	15.308	0.056	0.056	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.009	-0.005	16.240	0.031	0.031	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.050	-0.038	18.521	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.006	0.011	16.666	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.012	0.005	14.132	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.030	-0.033	18.618	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.003	0.006	21.908	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.054	-0.018	17.987	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.048	-0.018	22.442	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.016	-0.024	16.036	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.047	-0.047	18.449	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.029	-0.011	9.444	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.793	0.867	14.028	0.148	0.148	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.806	-0.894	11.107	-1.471	-1.471	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.015	0.013	11.498	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.895	0.931	9.185	2.386	2.386	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.003	0.003	9.827	0.061	0.061	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.805	-0.904	6.219	-2.965	-2.965	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.089	-0.036	5.093	-2.048	-1.963	-0.001	-0.006	-0.078	0.000
128	A	136	LEU	0	-0.076	-0.038	7.127	1.443	1.443	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.043	0.022	2.644	-4.069	-1.281	3.997	-1.348	-5.437	0.009
130	A	138	LEU	0	-0.021	-0.001	5.362	0.629	0.629	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.801	-0.905	5.112	0.854	0.974	-0.001	-0.005	-0.114	0.000
132	A	140	GLU	-1	-0.886	-0.954	6.901	1.151	1.151	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.853	0.928	9.113	-0.955	-0.955	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.782	-0.867	9.859	-0.359	-0.359	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.124	-0.058	10.346	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.043	0.022	9.219	0.245	0.245	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.807	0.903	7.004	-2.411	-2.411	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.032	-0.012	8.379	-0.150	-0.150	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.063	0.023	4.650	1.661	1.890	0.000	-0.012	-0.216	0.000
140	A	148	ASP	-1	-0.880	-0.924	5.268	-1.851	-1.851	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.016	-0.010	7.081	-0.370	-0.370	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.041	0.029	9.472	0.016	0.016	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.027	0.010	10.996	0.014	0.014	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.045	0.066	13.215	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.119	-0.079	15.003	0.014	0.014	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.033	0.036	18.626	0.008	0.008	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.005	-0.002	21.460	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.899	0.965	24.157	-0.180	-0.180	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.038	0.014	25.208	0.026	0.026	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.001	0.003	27.657	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.009	-0.007	29.825	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.947	0.974	30.713	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.863	-0.915	28.027	0.010	0.010	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.803	0.899	22.747	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.022	0.020	26.982	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.068	-0.035	21.642	0.009	0.009	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.036	0.002	25.269	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.885	0.955	19.400	0.162	0.162	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.030	0.023	21.653	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.085	-0.059	16.300	0.028	0.028	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.093	0.062	14.938	0.060	0.060	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.008	-0.006	13.366	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.022	0.001	15.881	0.050	0.050	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.058	0.033	16.865	0.074	0.074	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.058	0.014	13.551	0.093	0.093	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.082	-0.023	18.033	0.099	0.099	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.051	0.017	20.362	0.013	0.013	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.001	0.007	23.625	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.790	-0.893	26.164	-0.253	-0.253	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.039	0.002	21.092	0.024	0.024	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.027	0.008	23.545	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.833	0.920	27.061	0.318	0.318	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.868	0.935	29.425	0.215	0.215	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.888	0.936	29.095	0.101	0.101	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.886	-0.941	28.937	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.015	0.008	23.090	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.014	-0.023	27.021	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.024	-0.003	22.065	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.883	-0.942	22.380	0.020	0.020	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.007	-0.007	23.090	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.005	0.014	19.997	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.700	-0.822	17.737	-0.192	-0.192	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.029	-0.003	19.419	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.022	0.007	21.028	0.006	0.006	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.007	0.011	16.507	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.028	-0.009	17.200	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.032	0.024	18.253	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.024	-0.002	17.716	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.027	0.003	13.804	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.047	-0.019	16.172	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.024	-0.034	18.916	0.024	0.024	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.006	0.017	15.633	0.011	0.011	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.021	-0.009	14.739	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.016	-0.011	17.074	0.047	0.047	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.002	0.013	20.339	0.044	0.044	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.074	0.048	17.622	0.011	0.011	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.860	-0.923	18.641	-0.741	-0.741	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.022	-0.015	15.851	0.040	0.040	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.008	-0.002	19.827	0.044	0.044	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.036	0.001	22.543	0.074	0.074	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.847	-0.917	21.633	-0.829	-0.829	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.056	-0.052	21.514	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.013	0.030	22.960	0.038	0.038	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.031	-0.035	26.027	0.048	0.048	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.789	-0.906	29.140	-0.300	-0.300	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.078	-0.027	30.386	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	CYS	0	0.004	0.011	27.230	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.001	-0.007	29.906	0.023	0.023	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.803	-0.901	27.003	-0.492	-0.492	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.071	-0.057	27.484	0.018	0.018	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.043	-0.031	29.313	0.033	0.033	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.808	-0.908	31.681	-0.332	-0.332	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.069	-0.028	28.736	0.015	0.015	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.800	0.892	31.259	0.314	0.314	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.977	-0.989	33.617	-0.242	-0.242	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.880	0.942	34.001	0.229	0.229	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.897	0.971	34.205	0.295	0.295	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.010	-0.021	30.983	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.007	0.011	31.989	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.023	-0.015	31.421	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.003	0.006	26.647	0.023	0.023	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.083	0.036	23.651	0.015	0.015	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.001	-0.020	24.754	0.012	0.012	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.894	0.959	27.938	0.403	0.403	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.758	0.881	22.958	0.699	0.699	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.035	0.003	23.619	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.819	-0.910	26.912	-0.194	-0.194	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.012	-0.029	29.008	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.051	-0.013	29.981	0.008	0.008	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.049	0.021	25.109	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.037	0.024	26.714	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.027	-0.018	28.435	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.031	-0.007	24.476	0.017	0.017	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.032	0.008	22.520	0.011	0.011	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.020	-0.018	26.480	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.775	0.897	29.336	0.145	0.145	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.005	0.005	23.096	0.019	0.019	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.012	0.011	22.888	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.009	0.017	26.862	0.004	0.004	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.795	-0.897	29.208	-0.280	-0.280	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.023	-0.019	30.303	0.004	0.004	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.056	0.017	28.306	0.007	0.007	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.032	-0.022	30.003	0.018	0.018	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.032	33.059	0.013	0.013	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.706	0.848	25.373	0.254	0.254	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.010	0.013	27.249	0.022	0.022	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.062	0.024	27.824	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.101	0.037	22.407	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.058	-0.046	26.171	0.005	0.005	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.834	-0.920	29.140	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.010	0.002	23.899	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.937	0.971	23.956	-0.172	-0.172	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.874	0.958	27.837	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.815	-0.895	28.375	-0.147	-0.147	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.956	0.967	30.197	0.102	0.102	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.004	-0.004	21.787	0.023	0.023	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.048	0.029	22.609	0.008	0.008	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.066	-0.041	26.312	0.039	0.039	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.904	0.975	28.653	0.160	0.160	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.029	-0.006	27.774	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.907	-0.944	25.229	-0.095	-0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK6)