FMO DATABASE

FMODB ID: 2JRMR

Calculation Name: 2OQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OQC

Chain ID: A

ChEMBL ID:

UniProt ID: P54948

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	317
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4985458.865192
FMO2-HF: Nuclear repulsion	4859066.579801
FMO2-HF: Total energy	-126392.285391
FMO2-MP2: Total energy	-126762.462645

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:CYM)

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

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.
40.305	56.006	20.146	-14.37	-21.478	0.058

Interaction energy analysis for fragmet #1(A:1:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.845 / q_NPA : -0.902

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	SER	0	-0.040	-0.021	3.767	-3.976	-1.775	-0.022	-1.086	-1.093	0.007
4	A	4	LEU	0	0.008	-0.006	6.048	-1.750	-1.750	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.049	-0.046	9.847	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.011	-0.011	12.963	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.883	-0.938	16.009	13.099	13.099	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.049	-0.043	19.632	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	-0.007	21.929	-0.274	-0.274	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.917	-0.933	24.762	11.628	11.628	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.893	0.946	24.039	-11.557	-11.557	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.958	21.210	-12.435	-12.435	0.000	0.000	0.000	0.000
13	A	13	HIS	1	0.799	0.852	17.682	-14.001	-14.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.005	0.007	13.988	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.010	0.006	9.047	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.024	-0.014	8.984	-0.341	-0.341	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.824	0.873	2.388	-70.371	-68.549	2.242	-1.609	-2.455	0.022
18	A	18	THR	0	0.050	0.043	2.571	-4.674	-3.085	0.568	-1.009	-1.148	-0.006
19	A	19	MET	0	-0.002	0.023	2.158	15.805	16.069	5.659	-2.450	-3.473	-0.017
20	A	20	ASP	-1	-0.833	-0.906	2.110	30.799	34.143	3.318	-2.961	-3.700	-0.007
21	A	21	PHE	0	-0.033	-0.034	4.079	9.028	9.727	0.147	-0.193	-0.653	-0.001
22	A	22	ALA	0	0.055	0.046	6.787	-3.525	-3.525	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.008	0.008	10.251	-2.315	-2.315	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.025	0.013	10.433	2.853	2.853	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.023	-0.006	7.103	-1.676	-1.676	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.016	0.005	11.522	-1.667	-1.667	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.087	-0.050	10.211	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.811	-0.915	13.147	17.121	17.121	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.006	-0.001	14.049	0.786	0.786	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.054	-0.032	15.856	-1.380	-1.380	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.012	-0.011	17.854	0.670	0.670	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.011	-0.007	19.340	-0.396	-0.396	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.034	0.029	21.288	0.122	0.122	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.770	0.871	24.793	-10.774	-10.774	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.871	0.936	26.661	-10.380	-10.380	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.052	0.044	24.332	-0.357	-0.357	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.033	-0.024	26.642	0.209	0.209	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.017	-0.009	20.866	0.234	0.234	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.042	-0.041	25.170	-0.329	-0.329	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.042	-0.008	21.662	0.289	0.289	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.833	-0.933	19.154	16.430	16.430	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.093	-0.037	22.313	-0.150	-0.150	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.854	-0.958	23.526	11.793	11.793	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.023	-0.005	26.269	-0.571	-0.571	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.903	0.962	27.738	-10.690	-10.690	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.000	-0.009	27.220	0.448	0.448	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.875	0.952	24.679	-13.119	-13.119	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.036	0.013	27.041	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.034	-0.009	22.912	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.004	0.003	25.025	-0.494	-0.494	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.102	-0.050	22.454	-0.506	-0.506	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.037	0.025	22.366	0.537	0.537	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.025	-0.019	15.852	0.023	0.023	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.004	0.023	16.707	-0.409	-0.409	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.035	0.007	13.316	0.696	0.696	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.018	0.046	9.977	-1.838	-1.838	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.020	0.004	11.658	1.915	1.915	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.956	0.972	13.838	-21.392	-21.392	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.884	0.958	15.717	-14.153	-14.153	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.044	-0.016	14.936	-0.226	-0.226	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.082	0.058	19.000	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.015	-0.035	19.904	-1.065	-1.065	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.058	0.031	17.277	0.418	0.418	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.058	-0.009	13.387	0.344	0.344	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.002	-0.015	12.614	0.146	0.146	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.026	0.018	7.081	1.079	1.079	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.785	-0.875	7.518	37.887	37.887	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.104	0.032	9.757	-1.858	-1.858	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.046	-0.015	12.936	0.594	0.594	0.000	0.000	0.000	0.000
70	A	72	ASN	0	0.004	-0.010	15.720	-0.748	-0.748	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.806	-0.916	19.222	11.830	11.830	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.044	-0.026	21.983	-0.460	-0.460	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.037	-0.017	20.102	-0.313	-0.313	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.008	0.012	16.497	0.513	0.513	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.030	-0.018	12.814	0.596	0.596	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.030	-0.018	11.674	0.547	0.547	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.021	0.012	6.110	0.341	0.341	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.004	-0.006	7.279	-1.244	-1.244	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.005	0.006	2.058	5.543	5.691	5.967	-2.261	-3.853	0.019
80	A	82	TYR	0	0.067	0.020	3.250	-20.347	-18.815	0.670	-0.682	-1.520	0.022
81	A	83	PHE	0	-0.028	-0.008	5.234	1.384	1.446	-0.001	-0.042	-0.019	0.000
82	A	84	PRO	0	0.073	0.034	7.371	-3.671	-3.671	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.008	0.011	10.473	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.011	-0.016	12.492	-1.641	-1.641	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.058	-0.022	11.958	-1.062	-1.062	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.923	-0.954	13.991	17.198	17.198	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.059	-0.066	12.406	0.493	0.493	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.906	-0.946	18.962	12.523	12.523	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.957	0.963	22.462	-14.257	-14.257	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.050	-0.010	24.450	-0.449	-0.449	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.048	-0.023	26.678	0.301	0.301	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.959	0.989	23.608	-13.344	-13.344	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.937	-0.986	29.455	9.672	9.672	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.886	-0.937	31.647	9.468	9.468	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.100	-0.033	26.720	0.409	0.409	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.019	-0.001	24.111	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.023	0.016	23.726	0.537	0.537	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.054	-0.026	17.485	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.060	0.043	16.715	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.005	-0.010	13.223	0.557	0.557	0.000	0.000	0.000	0.000
101	A	103	HIS	0	0.000	-0.021	12.408	2.438	2.438	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.725	-0.843	13.411	16.008	16.008	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.021	0.005	13.015	-1.025	-1.025	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.019	0.023	10.644	-1.144	-1.144	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.054	0.012	13.944	-0.723	-0.723	0.000	0.000	0.000	0.000
106	A	108	TRP	0	-0.003	0.009	17.086	-1.040	-1.040	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.009	-0.028	14.737	-0.873	-0.873	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.022	0.005	13.861	-0.804	-0.804	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.035	-0.005	18.030	-1.179	-1.179	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.013	-0.009	21.223	-0.980	-0.980	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.044	0.002	20.232	-0.658	-0.658	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.003	-0.014	21.557	0.357	0.357	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.024	-0.013	21.427	0.014	0.014	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.019	-0.008	16.630	0.247	0.247	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.901	-0.944	20.349	12.595	12.595	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.764	-0.879	23.241	12.467	12.467	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.023	-0.003	17.423	0.026	0.026	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.883	0.935	20.829	-13.630	-13.630	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.981	-0.996	22.134	11.052	11.052	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.959	0.969	23.131	-12.305	-12.305	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.008	0.000	17.763	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.869	0.948	22.080	-11.345	-11.345	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.053	-0.014	25.111	-0.392	-0.392	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.035	-0.011	19.006	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.015	-0.016	22.642	0.170	0.170	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.025	-0.011	15.954	0.111	0.111	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.024	-0.001	19.666	-0.186	-0.186	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.959	-0.991	18.610	16.597	16.597	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.966	0.975	18.272	-14.681	-14.681	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.889	0.949	17.288	-14.243	-14.243	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.041	0.030	12.652	-0.388	-0.388	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.895	-0.960	16.305	15.520	15.520	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.090	-0.047	14.824	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.022	-0.019	11.361	0.172	0.172	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.897	-0.931	15.639	15.540	15.540	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.015	-0.014	13.376	-0.313	-0.313	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.020	0.023	14.951	0.326	0.326	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.004	0.006	9.495	1.124	1.124	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.017	0.045	9.677	-1.315	-1.315	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.020	-0.010	7.092	5.261	5.261	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.782	0.857	5.785	-43.345	-43.345	0.000	0.000	0.000	0.000
142	A	144	TRP	0	0.040	0.016	7.676	4.249	4.249	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.019	0.021	7.229	-2.762	-2.762	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.027	-0.035	9.828	0.308	0.308	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.040	0.054	12.905	-0.976	-0.976	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.763	-0.891	15.338	14.634	14.634	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.927	0.974	18.804	-12.946	-12.946	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.100	-0.054	21.516	-0.530	-0.530	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.006	-0.002	19.613	-0.405	-0.405	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.934	0.983	19.389	-13.404	-13.404	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.037	0.030	13.905	1.211	1.211	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.008	-0.003	14.424	-0.877	-0.877	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.028	0.021	10.150	1.393	1.393	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.053	-0.018	11.932	-1.900	-1.900	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.766	-0.883	11.120	28.167	28.167	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.027	0.013	12.536	-1.866	-1.866	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.941	0.972	15.250	-18.525	-18.525	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.062	0.013	17.854	-0.544	-0.544	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.920	-0.962	21.226	12.586	12.586	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.042	0.038	21.382	-0.513	-0.513	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.024	-0.025	16.635	0.880	0.880	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.844	0.941	16.939	-15.487	-15.487	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.021	0.004	16.293	1.221	1.221	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.001	-0.005	14.843	-1.286	-1.286	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.906	-0.955	16.319	15.209	15.209	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.067	-0.057	11.007	-1.026	-1.026	0.000	0.000	0.000	0.000
167	A	169	GLN	0	0.011	-0.012	15.384	0.024	0.024	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.060	0.033	13.807	-0.327	-0.327	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.052	0.052	13.181	0.083	0.083	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.038	-0.024	8.852	0.828	0.828	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.009	0.021	5.562	-3.373	-3.373	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.029	0.031	4.182	1.525	1.721	-0.001	-0.073	-0.122	0.000
173	A	175	ASN	0	0.014	-0.006	2.474	-1.236	0.988	1.435	-1.245	-2.415	0.013
174	A	176	SER	0	-0.035	-0.003	6.170	-3.839	-3.839	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.039	-0.031	9.315	1.247	1.247	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.856	-0.948	11.236	21.097	21.097	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.008	-0.006	11.253	-0.404	-0.404	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.003	-0.001	13.172	-0.494	-0.494	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.002	0.004	13.502	-0.547	-0.547	0.000	0.000	0.000	0.000
180	A	182	HIS	0	0.038	0.014	9.845	-2.193	-2.193	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.010	0.008	14.090	-0.765	-0.765	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.047	-0.027	16.265	-1.210	-1.210	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.032	-0.018	14.532	-1.930	-1.930	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.010	0.013	14.537	-0.322	-0.322	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.016	-0.005	18.076	-0.284	-0.284	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.027	-0.008	19.885	-0.994	-0.994	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.035	-0.030	17.186	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.007	0.007	20.619	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.015	0.003	22.931	-0.374	-0.374	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.012	0.006	18.844	-0.343	-0.343	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.913	0.924	22.691	-10.815	-10.815	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.030	0.027	23.142	-0.189	-0.189	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.914	0.967	24.708	-9.406	-9.406	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.022	0.005	28.434	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.024	-0.009	30.142	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.991	-0.977	32.651	7.941	7.941	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.014	-0.007	33.275	0.085	0.085	0.000	0.000	0.000	0.000
198	A	210	PHE	0	0.018	0.008	30.115	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	211	GLY	0	-0.015	-0.009	29.718	0.000	0.000	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.017	-0.007	27.081	0.001	0.001	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.061	0.024	24.723	0.115	0.115	0.000	0.000	0.000	0.000
202	A	214	LEU	0	0.057	0.022	24.666	0.332	0.332	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.054	-0.028	26.267	0.024	0.024	0.000	0.000	0.000	0.000
204	A	216	THR	0	0.021	0.024	20.710	0.371	0.371	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.026	-0.008	21.291	0.586	0.586	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.000	-0.010	21.204	-0.248	-0.248	0.000	0.000	0.000	0.000
207	A	219	LEU	0	0.003	0.011	15.502	0.595	0.595	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.061	-0.009	13.494	-0.312	-0.312	0.000	0.000	0.000	0.000
209	A	221	GLY	0	-0.001	-0.011	13.943	0.540	0.540	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.797	-0.838	11.495	23.018	23.018	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.066	0.018	6.961	0.440	0.440	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.051	-0.029	6.517	5.316	5.316	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.039	0.007	5.952	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	226	PRO	0	0.028	0.007	7.148	-0.544	-0.544	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.010	-0.018	10.537	-1.435	-1.435	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.842	0.897	3.091	-59.876	-58.356	0.165	-0.749	-0.937	0.006
217	A	229	PHE	0	-0.002	0.005	8.688	-0.652	-0.652	0.000	0.000	0.000	0.000
218	A	230	VAL	0	-0.003	-0.004	9.715	-1.442	-1.442	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.859	0.940	11.153	-21.346	-21.346	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.021	-0.010	9.149	-1.131	-1.131	0.000	0.000	0.000	0.000
221	A	233	VAL	0	-0.002	-0.003	11.300	-1.204	-1.204	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.026	0.022	14.212	-1.119	-1.119	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.005	-0.016	12.780	-1.021	-1.021	0.000	0.000	0.000	0.000
224	A	236	LYS	1	0.843	0.926	14.278	-19.581	-19.581	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.981	-1.002	15.995	14.448	14.448	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.110	-0.059	18.993	-1.451	-1.451	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.051	-0.008	17.261	-0.274	-0.274	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.952	-0.977	20.045	11.050	11.050	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.004	0.008	21.903	0.524	0.524	0.000	0.000	0.000	0.000
230	A	242	ALA	0	0.049	0.022	20.633	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.025	-0.029	22.640	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.840	-0.924	23.887	11.694	11.694	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.671	-0.802	20.012	14.248	14.248	0.000	0.000	0.000	0.000
234	A	246	THR	0	0.046	0.022	19.712	0.758	0.758	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.921	0.962	19.900	-11.213	-11.213	0.000	0.000	0.000	0.000
236	A	248	GLY	0	0.049	0.014	18.668	0.341	0.341	0.000	0.000	0.000	0.000
237	A	249	VAL	0	0.011	0.020	15.223	0.974	0.974	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.045	-0.032	15.186	0.812	0.812	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.012	0.015	16.210	0.546	0.546	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.050	0.007	11.858	0.515	0.515	0.000	0.000	0.000	0.000
241	A	253	PHE	0	0.007	-0.009	10.838	1.156	1.156	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.021	-0.003	12.299	0.980	0.980	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.011	-0.005	10.718	0.132	0.132	0.000	0.000	0.000	0.000
244	A	256	LEU	0	0.037	0.009	6.275	0.595	0.595	0.000	0.000	0.000	0.000
245	A	257	ALA	0	0.003	0.029	8.527	1.472	1.472	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.106	-0.053	11.044	-0.815	-0.815	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.036	-0.003	6.092	-0.585	-0.585	0.000	0.000	0.000	0.000
248	A	260	THR	0	-0.017	-0.011	6.073	3.499	3.499	0.000	0.000	0.000	0.000
249	A	261	ILE	0	-0.038	-0.019	4.933	-2.651	-2.651	0.000	0.000	0.000	0.000
250	A	262	PRO	0	0.022	0.001	8.769	0.174	0.174	0.000	0.000	0.000	0.000
251	A	263	LYS	1	0.952	0.962	11.776	-19.289	-19.289	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.003	0.006	13.005	-1.389	-1.389	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.057	-0.016	11.322	-0.550	-0.550	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.023	-0.013	8.051	-0.127	-0.127	0.000	0.000	0.000	0.000
255	A	267	ILE	0	-0.030	-0.010	11.055	0.549	0.549	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.054	-0.028	10.148	0.194	0.194	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.916	-0.979	12.627	17.102	17.102	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.994	-0.980	14.581	20.192	20.192	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.958	-0.977	16.327	15.244	15.244	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.927	-0.955	13.376	18.579	18.579	0.000	0.000	0.000	0.000
261	A	273	ILE	0	-0.029	-0.011	12.237	0.785	0.785	0.000	0.000	0.000	0.000
262	A	274	HIS	0	0.014	0.003	4.123	-1.691	-1.591	-0.001	-0.010	-0.090	0.000
263	A	275	TYR	0	-0.032	-0.031	7.972	-1.140	-1.140	0.000	0.000	0.000	0.000
264	A	276	THR	0	-0.010	-0.007	5.149	2.263	2.263	0.000	0.000	0.000	0.000
265	A	277	GLN	0	-0.041	-0.054	6.797	-5.213	-5.213	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.009	-0.038	7.416	-2.815	-2.815	0.000	0.000	0.000	0.000
267	A	279	THR	0	-0.007	0.003	6.724	6.173	6.173	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.011	-0.011	7.490	-2.208	-2.208	0.000	0.000	0.000	0.000
269	A	281	VAL	0	-0.025	-0.015	9.059	1.151	1.151	0.000	0.000	0.000	0.000
270	A	282	MET	0	-0.018	0.021	9.517	-1.745	-1.745	0.000	0.000	0.000	0.000
271	A	283	CYS	0	-0.060	-0.009	13.682	-0.308	-0.308	0.000	0.000	0.000	0.000
272	A	284	ASN	0	0.009	-0.027	16.030	-0.118	-0.118	0.000	0.000	0.000	0.000
273	A	285	GLU	-1	-0.779	-0.885	18.376	13.825	13.825	0.000	0.000	0.000	0.000
274	A	286	THR	0	-0.028	-0.036	20.906	-0.349	-0.349	0.000	0.000	0.000	0.000
275	A	287	GLY	0	0.029	0.035	19.326	-0.320	-0.320	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.052	-0.036	18.822	-0.168	-0.168	0.000	0.000	0.000	0.000
277	A	289	TYR	0	-0.030	-0.049	10.059	0.597	0.597	0.000	0.000	0.000	0.000
278	A	290	TYR	0	-0.051	-0.087	14.390	-1.274	-1.274	0.000	0.000	0.000	0.000
279	A	291	PHE	0	-0.022	-0.025	11.533	1.870	1.870	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.003	0.023	10.806	-1.573	-1.573	0.000	0.000	0.000	0.000
281	A	293	HIS	0	-0.027	-0.029	11.429	3.191	3.191	0.000	0.000	0.000	0.000
282	A	294	TYR	0	-0.047	-0.002	10.700	-1.281	-1.281	0.000	0.000	0.000	0.000
283	A	295	ASP	-1	-0.909	-0.949	12.698	17.396	17.396	0.000	0.000	0.000	0.000
284	A	296	ASN	0	0.008	-0.001	15.554	-1.474	-1.474	0.000	0.000	0.000	0.000
285	A	297	ARG	1	0.960	0.990	15.630	-15.479	-15.479	0.000	0.000	0.000	0.000
286	A	298	GLN	0	-0.026	0.015	16.804	0.081	0.081	0.000	0.000	0.000	0.000
287	A	299	ILE	0	-0.053	-0.031	16.251	0.515	0.515	0.000	0.000	0.000	0.000
288	A	300	GLN	0	-0.004	0.012	16.641	-1.690	-1.690	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.877	0.930	16.855	-12.589	-12.589	0.000	0.000	0.000	0.000
290	A	302	VAL	0	0.012	0.025	18.033	-0.609	-0.609	0.000	0.000	0.000	0.000
291	A	303	ASN	0	0.010	0.004	19.218	0.415	0.415	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.021	0.018	20.111	-0.400	-0.400	0.000	0.000	0.000	0.000
293	A	305	PHE	0	-0.016	-0.034	21.932	-0.310	-0.310	0.000	0.000	0.000	0.000
294	A	306	HIS	0	-0.038	0.002	25.257	-0.444	-0.444	0.000	0.000	0.000	0.000
295	A	307	GLU	-1	-0.849	-0.932	24.149	11.601	11.601	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.857	-0.919	27.075	9.952	9.952	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.021	-0.031	24.564	0.284	0.284	0.000	0.000	0.000	0.000
298	A	310	ASP	-1	-0.890	-0.948	27.409	10.485	10.485	0.000	0.000	0.000	0.000
299	A	311	CYS	0	-0.062	-0.016	27.476	-0.324	-0.324	0.000	0.000	0.000	0.000
300	A	312	LEU	0	-0.004	-0.010	28.828	0.197	0.197	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.979	-0.985	27.368	11.164	11.164	0.000	0.000	0.000	0.000
302	A	314	PRO	0	-0.014	-0.021	22.105	0.081	0.081	0.000	0.000	0.000	0.000
303	A	315	LYS	1	0.890	0.978	22.770	-12.365	-12.365	0.000	0.000	0.000	0.000
304	A	316	VAL	0	0.000	-0.007	19.720	0.666	0.666	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.055	-0.026	19.433	-0.911	-0.911	0.000	0.000	0.000	0.000
306	A	318	SER	0	-0.007	-0.004	19.062	0.586	0.586	0.000	0.000	0.000	0.000
307	A	319	ALA	0	-0.007	0.005	16.826	-0.544	-0.544	0.000	0.000	0.000	0.000
308	A	320	LYN	0	-0.019	-0.003	18.976	-0.324	-0.324	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.051	0.007	19.010	0.946	0.946	0.000	0.000	0.000	0.000
310	A	322	GLU	-1	-0.878	-0.934	19.270	13.385	13.385	0.000	0.000	0.000	0.000
311	A	323	GLU	-1	-0.857	-0.944	18.692	15.677	15.677	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.090	-0.046	21.251	-0.937	-0.937	0.000	0.000	0.000	0.000
313	A	325	ILE	0	-0.016	-0.013	23.307	0.101	0.101	0.000	0.000	0.000	0.000
314	A	326	HIS	0	-0.017	-0.003	25.662	-0.191	-0.191	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.939	-0.966	28.062	9.504	9.504	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.053	-0.035	30.850	-0.187	-0.187	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.021	-0.001	33.543	-0.064	-0.064	0.000	0.000	0.000	0.000

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