FMO DATABASE

FMODB ID: P591Z

Calculation Name: 2OKT-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OKT

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5563835.47252
FMO2-HF: Nuclear repulsion	5428253.794144
FMO2-HF: Total energy	-135581.678376
FMO2-MP2: Total energy	-135982.014108

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-143.642	-136.042	7.729	-7.153	-8.177	-0.044

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.907

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	2	LYS	1	0.972	1.002	3.825	35.679	37.443	-0.023	-0.797	-0.944	-0.002
4	A	3	LEU	0	0.025	0.014	6.578	0.187	0.187	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.033	0.009	10.311	0.875	0.875	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.056	-0.039	12.725	1.640	1.640	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.043	0.033	15.730	-0.974	-0.974	0.000	0.000	0.000	0.000
8	A	7	HIS	1	0.853	0.942	18.379	15.700	15.700	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.076	0.033	21.577	-0.324	-0.324	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.042	-0.055	22.156	0.500	0.500	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.845	0.927	26.708	9.358	9.358	0.000	0.000	0.000	0.000
12	A	11	TYR	0	0.008	0.001	29.752	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.048	-0.065	31.555	0.074	0.074	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.831	-0.898	34.677	-8.566	-8.566	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.029	-0.015	37.051	0.025	0.025	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.018	-0.022	37.415	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.831	0.919	40.045	8.056	8.056	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.071	-0.032	43.263	0.257	0.257	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.015	0.003	44.077	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.001	0.015	40.752	0.109	0.109	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.022	0.001	44.179	0.032	0.032	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.047	-0.022	43.428	0.023	0.023	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.028	-0.007	46.449	0.020	0.020	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.939	0.983	40.210	7.843	7.843	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.008	0.020	40.941	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.001	0.007	44.093	0.137	0.137	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.035	-0.013	38.499	-0.110	-0.110	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.027	-0.049	42.386	0.105	0.105	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.082	0.071	38.361	0.090	0.090	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.817	0.933	30.571	10.021	10.021	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.807	-0.863	34.203	-8.968	-8.968	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.070	-0.032	28.835	-0.177	-0.177	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.020	0.022	25.305	0.011	0.011	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.019	-0.007	23.753	-0.208	-0.208	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.011	-0.006	17.973	0.188	0.188	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.829	-0.894	17.954	-16.017	-16.017	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.011	-0.009	13.437	0.082	0.082	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.008	-0.002	13.596	-0.410	-0.410	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.744	-0.884	8.120	-33.970	-33.970	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.930	-0.975	5.944	-41.812	-41.812	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.885	0.942	4.215	53.971	54.068	-0.001	-0.010	-0.086	0.000
42	A	41	GLY	0	-0.016	0.002	9.874	1.988	1.988	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.078	-0.031	9.224	3.573	3.573	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.014	0.009	12.643	-0.939	-0.939	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.028	-0.008	9.354	0.275	0.275	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.044	0.012	15.363	0.253	0.253	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.013	0.001	18.588	-0.487	-0.487	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.761	-0.902	20.206	-11.308	-11.308	0.000	0.000	0.000	0.000
49	A	48	CYS	0	-0.015	0.028	23.902	0.046	0.046	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.045	-0.057	25.529	0.192	0.192	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.031	0.022	28.424	0.368	0.368	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.012	-0.009	30.354	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.020	0.001	33.479	-0.287	-0.287	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.009	-0.008	35.283	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.868	-0.935	36.630	-8.218	-8.218	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.034	-0.016	37.421	0.135	0.135	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.066	-0.043	33.665	0.056	0.056	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.879	-0.959	32.084	-9.661	-9.661	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.035	0.019	31.076	0.164	0.164	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.821	-0.898	27.292	-11.490	-11.490	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.004	-0.007	31.396	0.095	0.095	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.041	-0.034	29.418	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.036	0.018	28.998	-0.341	-0.341	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.025	0.013	29.638	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.003	0.002	24.482	-0.354	-0.354	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.803	0.889	24.892	10.812	10.812	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.018	0.003	24.852	-0.633	-0.633	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.000	0.012	22.809	-0.315	-0.315	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.022	-0.023	19.280	-0.623	-0.623	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.868	-0.918	20.022	-12.904	-12.904	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.035	-0.016	20.697	0.017	0.017	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.013	-0.009	13.053	-0.785	-0.785	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.021	-0.023	13.945	-1.184	-1.184	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.885	-0.940	15.930	-15.807	-15.807	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.880	-0.918	17.114	-14.840	-14.840	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.098	-0.073	12.561	-1.647	-1.647	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.889	0.966	11.361	14.683	14.683	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.069	-0.054	9.468	-0.400	-0.400	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.890	0.963	8.358	19.394	19.394	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.078	-0.040	2.084	-7.037	-8.624	5.316	-1.552	-2.178	0.009
81	A	80	PHE	0	0.035	0.005	3.999	2.005	2.326	0.001	-0.093	-0.229	0.000
82	A	81	GLU	-1	-0.901	-0.960	2.309	-110.631	-103.684	2.436	-4.806	-4.577	-0.051
83	A	82	THR	0	-0.020	-0.013	3.370	-1.030	-0.972	0.000	0.105	-0.163	0.000
84	A	83	TYR	0	0.089	0.032	6.506	1.328	1.328	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.910	-0.965	9.516	-19.576	-19.576	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.038	-0.018	7.148	1.304	1.304	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.012	0.003	8.279	1.261	1.261	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.007	-0.012	9.633	1.796	1.796	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.948	0.977	12.059	21.737	21.737	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.003	0.015	9.445	0.899	0.899	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.032	-0.006	13.713	0.931	0.931	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.903	-0.948	16.685	-15.979	-15.979	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.065	-0.039	18.755	0.587	0.587	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.008	0.005	18.999	0.468	0.468	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.922	-0.967	21.935	-12.511	-12.511	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.024	-0.008	24.036	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.047	-0.009	24.036	0.409	0.409	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.058	0.037	24.360	-0.651	-0.651	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.032	0.005	24.138	-0.493	-0.493	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.018	0.008	23.067	-0.420	-0.420	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.775	0.872	18.143	15.047	15.047	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.007	-0.009	19.360	-0.892	-0.892	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.026	-0.019	20.300	-0.319	-0.319	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.026	0.013	15.232	-0.646	-0.646	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.011	-0.004	15.571	-1.363	-1.363	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.022	0.019	15.896	-0.886	-0.886	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.023	0.024	15.082	-0.449	-0.449	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.026	-0.010	10.390	-1.635	-1.635	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.028	-0.021	11.537	-2.091	-2.091	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.056	-0.045	12.893	-0.691	-0.691	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.038	0.018	8.218	-1.475	-1.475	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.045	-0.020	5.062	-2.819	-2.819	0.000	0.000	0.000	0.000
113	A	112	HIS	1	0.792	0.896	9.528	23.571	23.571	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.029	0.032	12.947	0.038	0.038	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.003	-0.005	15.085	0.846	0.846	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.024	0.027	18.210	0.378	0.378	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.015	0.010	21.526	0.146	0.146	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.066	-0.010	23.744	0.074	0.074	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.107	0.067	27.605	0.149	0.149	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.038	-0.022	29.718	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.016	-0.019	32.375	0.202	0.202	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.031	0.018	35.709	-0.191	-0.191	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.003	0.003	38.062	0.182	0.182	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.002	0.005	39.827	-0.095	-0.095	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.003	-0.001	40.929	0.055	0.055	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.002	0.006	43.755	0.052	0.052	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.007	0.000	47.350	0.047	0.047	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.032	0.006	48.938	0.125	0.125	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.013	-0.009	51.412	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	129	SER	0	0.050	0.038	52.387	0.115	0.115	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.085	0.026	53.977	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.981	0.996	47.327	6.644	6.644	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.012	-0.004	46.542	-0.136	-0.136	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.036	0.000	49.883	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.889	-0.956	51.804	-5.952	-5.952	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.046	-0.010	45.762	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.004	0.007	46.484	-0.125	-0.125	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.972	0.982	48.260	5.705	5.705	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.019	0.005	48.114	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.059	-0.052	43.412	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.902	0.973	44.009	6.645	6.645	0.000	0.000	0.000	0.000
142	A	141	PRO	0	-0.016	0.007	42.650	-0.135	-0.135	0.000	0.000	0.000	0.000
143	A	142	THR	0	0.029	0.003	40.300	0.121	0.121	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.831	0.931	37.542	8.287	8.287	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.008	0.008	43.236	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.840	0.909	39.483	8.074	8.074	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.021	-0.011	44.881	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.957	0.987	47.962	6.546	6.546	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.054	0.019	48.895	0.109	0.109	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.025	-0.012	51.655	0.049	0.049	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.072	0.014	54.651	0.022	0.022	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.048	-0.024	57.216	0.082	0.082	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.039	0.037	52.600	0.026	0.026	0.000	0.000	0.000	0.000
154	A	153	MET	0	0.082	0.032	55.867	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.044	-0.028	58.281	0.029	0.029	0.000	0.000	0.000	0.000
156	A	155	GLN	0	0.006	0.003	54.174	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.039	0.018	53.191	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.909	0.947	55.331	5.240	5.240	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.017	0.027	56.143	0.027	0.027	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.036	-0.026	50.629	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.869	0.926	50.125	6.165	6.165	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.914	-0.943	55.339	-5.360	-5.360	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.096	-0.041	50.522	0.035	0.035	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.930	-0.937	52.752	-6.144	-6.144	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.102	-0.059	47.706	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.043	0.015	47.597	0.108	0.108	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.007	-0.014	46.186	-0.171	-0.171	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.011	-0.018	43.547	0.154	0.154	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.036	0.027	45.606	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.012	-0.001	42.422	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.017	-0.003	45.727	0.097	0.097	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.828	-0.912	43.686	-7.428	-7.428	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.024	0.004	46.048	0.156	0.156	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.055	-0.008	44.496	0.245	0.245	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.885	-0.930	44.141	-7.254	-7.254	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.115	-0.072	47.559	0.137	0.137	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.009	0.009	51.031	0.115	0.115	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.839	-0.938	53.386	-5.593	-5.593	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.822	0.887	56.075	5.566	5.566	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.082	-0.027	58.849	0.123	0.123	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.838	-0.914	56.270	-5.632	-5.632	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.017	0.004	55.564	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.029	0.010	58.374	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.000	0.005	57.611	0.067	0.067	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.003	-0.004	52.327	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.017	-0.015	55.411	0.006	0.006	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.080	-0.044	57.795	0.010	0.010	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.019	0.014	51.706	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.004	0.011	53.720	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.873	0.937	54.804	5.245	5.245	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.925	-0.954	54.350	-5.600	-5.600	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.079	-0.040	51.145	-0.133	-0.133	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.007	0.014	48.385	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.069	-0.027	41.894	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.013	-0.033	39.672	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.018	-0.008	45.540	0.033	0.033	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.825	-0.927	40.643	-7.934	-7.934	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.760	-0.870	41.515	-7.429	-7.429	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.018	0.009	45.213	0.087	0.087	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.051	0.019	48.266	0.106	0.106	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.970	0.989	44.558	6.894	6.894	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.897	-0.928	47.192	-6.405	-6.405	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.017	-0.010	44.187	0.076	0.076	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.000	-0.016	47.955	0.058	0.058	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.006	-0.004	50.767	0.105	0.105	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.065	-0.029	47.079	0.084	0.084	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.897	-0.945	51.544	-6.224	-6.224	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.898	-0.938	53.641	-5.513	-5.513	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.073	-0.028	54.311	0.131	0.131	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.008	0.012	55.611	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.826	-0.914	51.320	-6.359	-6.359	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.005	0.004	52.671	0.072	0.072	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.113	-0.074	53.723	0.071	0.071	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.036	0.017	51.371	0.075	0.075	0.000	0.000	0.000	0.000
215	A	214	PRO	0	-0.032	-0.015	49.436	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.012	-0.002	45.671	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.067	0.040	44.733	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.020	-0.023	40.665	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.019	0.003	38.413	0.126	0.126	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.864	-0.952	37.646	-8.662	-8.662	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.895	-0.962	37.397	-8.016	-8.016	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.783	0.852	38.282	7.039	7.039	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.031	-0.004	34.798	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.057	-0.041	33.940	-0.305	-0.305	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.067	0.032	31.122	-0.324	-0.324	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.012	0.003	28.514	0.198	0.198	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.011	-0.007	31.227	0.211	0.211	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.847	-0.922	33.679	-8.289	-8.289	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.054	-0.015	32.899	0.227	0.227	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.046	-0.030	32.851	0.180	0.180	0.000	0.000	0.000	0.000
231	A	230	ASN	0	-0.005	-0.002	36.999	0.233	0.233	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.014	-0.004	39.645	0.237	0.237	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.036	-0.034	37.454	0.139	0.139	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.890	-0.916	40.206	-7.634	-7.634	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.072	-0.014	42.813	0.173	0.173	0.000	0.000	0.000	0.000
236	A	235	TYR	0	0.031	0.013	44.821	0.199	0.199	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.024	0.001	45.234	-0.254	-0.254	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.035	-0.004	41.481	0.028	0.028	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.979	0.975	42.340	6.927	6.927	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.064	-0.022	38.785	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.046	0.023	34.775	0.101	0.101	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.008	0.003	34.777	-0.250	-0.250	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.020	-0.005	29.518	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.904	0.957	30.142	8.978	8.978	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.030	0.000	24.605	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.020	-0.005	25.217	-0.223	-0.223	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.916	0.971	26.284	9.154	9.154	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.018	-0.002	25.900	0.105	0.105	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.062	0.041	23.503	-0.268	-0.268	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.006	0.001	20.889	-0.750	-0.750	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.008	-0.007	18.431	0.348	0.348	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.810	-0.904	17.290	-16.126	-16.126	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.931	0.995	19.349	14.292	14.292	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.006	0.004	22.623	0.630	0.630	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.013	-0.016	23.295	0.163	0.163	0.000	0.000	0.000	0.000
256	A	255	THR	0	0.075	0.034	23.006	0.354	0.354	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.024	0.022	25.623	0.475	0.475	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.006	-0.008	27.797	0.437	0.437	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.866	-0.928	26.962	-11.242	-11.242	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.014	-0.010	29.139	0.388	0.388	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.019	0.011	31.586	0.374	0.374	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.840	0.902	32.502	9.538	9.538	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.124	-0.063	33.991	0.305	0.305	0.000	0.000	0.000	0.000
264	A	263	HIS	1	0.825	0.885	35.149	8.745	8.745	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.014	0.019	38.289	0.203	0.203	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.020	0.008	37.052	0.164	0.164	0.000	0.000	0.000	0.000
267	A	266	LYS	1	0.872	0.931	36.877	7.723	7.723	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.020	0.002	31.419	0.047	0.047	0.000	0.000	0.000	0.000
269	A	268	VAL	0	-0.024	-0.007	34.493	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	269	ILE	0	0.002	0.013	28.407	-0.046	-0.046	0.000	0.000	0.000	0.000
271	A	270	GLY	0	0.026	0.013	31.592	0.250	0.250	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.036	0.016	30.841	-0.398	-0.398	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.085	-0.043	31.828	0.278	0.278	0.000	0.000	0.000	0.000
274	A	273	TYR	0	0.029	0.019	32.693	-0.190	-0.190	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.786	-0.833	28.355	-11.029	-11.029	0.000	0.000	0.000	0.000
276	A	275	TYR	0	0.025	-0.006	28.793	0.389	0.389	0.000	0.000	0.000	0.000
277	A	276	GLY	0	-0.001	-0.035	28.240	-0.192	-0.192	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.016	0.010	20.599	-0.240	-0.240	0.000	0.000	0.000	0.000
279	A	278	SER	0	-0.011	-0.047	23.993	-0.495	-0.495	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.757	0.895	25.314	10.134	10.134	0.000	0.000	0.000	0.000
281	A	280	TYR	0	-0.001	-0.027	20.587	-0.139	-0.139	0.000	0.000	0.000	0.000
282	A	281	PHE	0	0.013	-0.021	18.487	-0.235	-0.235	0.000	0.000	0.000	0.000
283	A	282	THR	0	-0.018	-0.037	23.421	-0.146	-0.146	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.004	-0.006	26.797	0.225	0.225	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.080	-0.029	19.621	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.040	-0.035	22.245	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.025	0.029	25.615	0.297	0.297	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.925	0.956	23.268	12.866	12.866	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.841	0.921	22.592	13.456	13.456	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.011	0.026	28.697	0.093	0.093	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.797	-0.872	32.074	-9.146	-9.146	0.000	0.000	0.000	0.000
292	A	291	TYR	0	-0.043	-0.022	35.410	0.339	0.339	0.000	0.000	0.000	0.000
293	A	292	PRO	0	-0.011	-0.014	34.731	-0.240	-0.240	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.054	0.022	32.688	0.129	0.129	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.856	-0.918	33.730	-8.225	-8.225	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.047	-0.022	31.096	-0.227	-0.227	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.018	-0.013	33.473	0.315	0.315	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.017	0.005	33.768	-0.282	-0.282	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.011	-0.005	32.973	0.031	0.031	0.000	0.000	0.000	0.000
300	A	299	GLY	0	0.011	0.012	34.495	0.239	0.239	0.000	0.000	0.000	0.000
301	A	300	TYR	0	-0.070	-0.023	37.150	0.257	0.257	0.000	0.000	0.000	0.000
302	A	301	TYR	0	0.024	-0.001	35.860	0.290	0.290	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.028	0.019	33.899	0.165	0.165	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.942	-0.986	37.290	-7.778	-7.778	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.032	0.009	33.899	-0.258	-0.258	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.766	-0.892	30.296	-10.439	-10.439	0.000	0.000	0.000	0.000
307	A	306	VAL	0	0.058	0.034	26.605	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.022	0.008	24.700	-0.399	-0.399	0.000	0.000	0.000	0.000
309	A	308	ALA	0	0.029	0.014	27.709	0.318	0.318	0.000	0.000	0.000	0.000
310	A	309	HIS	0	-0.044	-0.048	29.090	-0.259	-0.259	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.019	-0.008	27.081	-0.130	-0.130	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.094	0.039	29.427	0.161	0.161	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.037	-0.013	31.780	0.341	0.341	0.000	0.000	0.000	0.000
314	A	313	LEU	0	0.011	0.008	34.563	-0.093	-0.093	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.931	0.959	34.492	9.205	9.205	0.000	0.000	0.000	0.000
316	A	315	GLU	-1	-0.921	-0.957	38.346	-7.874	-7.874	0.000	0.000	0.000	0.000
317	A	316	GLY	0	0.042	0.034	40.442	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.839	0.907	32.835	9.159	9.159	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.006	0.011	33.182	0.097	0.097	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.918	-0.976	31.212	-10.200	-10.200	0.000	0.000	0.000	0.000
321	A	320	PHE	0	-0.001	0.005	26.388	0.075	0.075	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.956	0.968	25.486	11.329	11.329	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.004	-0.004	19.946	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	323	PRO	0	-0.007	0.013	20.319	0.350	0.350	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.022	-0.022	19.960	-0.722	-0.722	0.000	0.000	0.000	0.000
326	A	325	VAL	0	-0.003	-0.002	22.061	0.612	0.612	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.841	-0.902	23.945	-11.186	-11.186	0.000	0.000	0.000	0.000
328	A	327	ILE	0	0.013	-0.014	23.400	0.236	0.236	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.085	-0.052	25.987	0.317	0.317	0.000	0.000	0.000	0.000
330	A	329	GLN	0	0.016	0.014	29.219	0.459	0.459	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.061	-0.019	24.833	0.146	0.146	0.000	0.000	0.000	0.000
332	A	331	GLN	0	0.033	0.022	28.942	0.082	0.082	0.000	0.000	0.000	0.000
333	A	332	PRO	0	-0.008	-0.009	27.916	-0.308	-0.308	0.000	0.000	0.000	0.000
334	A	333	TYR	0	-0.005	-0.007	27.972	0.334	0.334	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.871	-0.931	28.286	-10.425	-10.425	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.010	0.004	30.221	-0.282	-0.282	0.000	0.000	0.000	0.000
337	A	336	HIS	0	-0.008	-0.024	31.808	0.028	0.028	0.000	0.000	0.000	0.000
338	A	337	HIS	0	-0.024	-0.020	29.031	0.335	0.335	0.000	0.000	0.000	0.000
339	A	338	HIS	0	-0.002	0.034	32.270	-0.188	-0.188	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.050	-0.026	33.494	0.297	0.297	0.000	0.000	0.000	0.000
341	A	340	HIS	0	-0.031	-0.018	36.778	-0.190	-0.190	0.000	0.000	0.000	0.000
342	A	341	HIS	-1	-0.923	-0.951	37.779	-7.309	-7.309	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)