FMO DATABASE

FMODB ID: JQ679

Calculation Name: 2NXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L0T8

Base Structure: X-ray

Registration Date: 2023-09-20

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3880923.394572
FMO2-HF: Nuclear repulsion	3773549.211486
FMO2-HF: Total energy	-107374.183086
FMO2-MP2: Total energy	-107690.011329

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-7.855	-5.432	0.115	-1.024	-1.515	-0.005

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.035

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	7	PRO	0	-0.008	0.023	3.061	-4.235	-1.978	0.117	-1.014	-1.361	-0.005
4	A	8	ARG	1	0.863	0.910	4.993	3.931	3.931	0.000	0.000	0.000	0.000
5	A	9	VAL	0	-0.019	0.002	6.924	0.341	0.341	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.040	0.020	10.321	0.119	0.119	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.043	-0.045	13.580	0.019	0.019	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.043	0.002	16.489	0.014	0.014	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.045	-0.042	20.093	0.001	0.001	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.040	-0.018	21.357	0.023	0.023	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.088	0.036	24.199	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.002	0.000	24.653	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.014	0.004	21.066	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.007	0.010	21.777	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	19	PRO	0	0.039	0.024	23.121	0.000	0.000	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.038	0.021	19.193	0.010	0.010	0.000	0.000	0.000	0.000
17	A	21	TYR	0	-0.015	-0.009	15.923	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.031	-0.027	19.518	0.015	0.015	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.028	0.012	21.503	0.029	0.029	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.030	-0.019	15.171	0.019	0.019	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.013	-0.011	16.851	0.025	0.025	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.815	0.913	18.450	0.078	0.078	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.025	0.006	18.462	0.032	0.032	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.018	0.000	16.606	0.046	0.046	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.021	-0.012	13.532	0.038	0.038	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.004	0.001	12.188	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.035	-0.005	10.736	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.945	-0.958	8.267	0.596	0.596	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.066	-0.060	7.393	-0.525	-0.525	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.963	-0.955	4.671	-1.165	-1.069	-0.001	-0.003	-0.092	0.000
31	A	35	LEU	0	-0.028	-0.037	6.761	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.025	0.027	10.399	0.099	0.099	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.890	0.947	12.666	0.420	0.420	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.784	-0.888	16.411	-0.531	-0.531	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.028	-0.022	19.029	0.022	0.022	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.007	-0.018	20.938	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.876	-0.913	21.590	-0.417	-0.417	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.957	0.985	19.515	0.408	0.408	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.055	-0.022	15.518	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.048	0.020	17.049	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.955	-0.979	18.933	-0.535	-0.535	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.005	-0.022	14.364	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.003	0.027	13.239	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.018	0.011	15.075	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.824	0.919	15.810	0.761	0.761	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.005	0.008	12.775	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.905	-0.944	11.095	-1.412	-1.412	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.053	-0.027	9.905	-0.192	-0.192	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.831	-0.913	6.142	-4.146	-4.146	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.006	-0.025	9.720	0.326	0.326	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.020	0.014	12.275	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.044	0.010	14.957	0.058	0.058	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.033	0.011	18.578	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.018	0.015	20.836	0.058	0.058	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.070	0.004	24.408	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.013	-0.009	26.678	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.863	-0.952	23.551	-0.400	-0.400	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.000	-0.008	20.805	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.023	-0.020	23.718	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.833	0.928	26.071	0.344	0.344	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.004	0.006	21.397	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.003	0.012	22.141	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.955	-0.970	23.359	-0.351	-0.351	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.929	-0.959	19.019	-0.540	-0.540	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.065	-0.030	17.322	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.020	0.002	16.639	0.078	0.078	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.019	-0.002	18.303	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.009	-0.024	13.968	0.025	0.025	0.000	0.000	0.000	0.000
69	A	73	PRO	0	-0.010	0.004	20.081	0.018	0.018	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.879	-0.953	22.520	-0.218	-0.218	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.009	-0.010	20.351	0.020	0.020	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.039	-0.020	23.334	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.007	0.022	23.660	0.018	0.018	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.009	-0.008	26.370	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.056	0.001	30.062	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.793	-0.928	33.585	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.027	0.002	37.032	0.011	0.011	0.000	0.000	0.000	0.000
78	A	82	PRO	0	-0.016	-0.021	37.790	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.005	-0.002	32.054	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.047	-0.013	33.816	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.012	0.024	31.089	0.002	0.002	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.077	-0.038	31.708	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.014	0.001	34.013	0.008	0.008	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.043	0.019	37.346	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.022	-0.013	39.543	0.006	0.006	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.045	-0.030	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.003	0.004	45.479	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.051	-0.023	48.759	0.006	0.006	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.011	0.003	49.135	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.033	0.013	44.933	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.818	-0.899	48.358	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.791	0.885	51.298	0.088	0.088	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.035	0.041	46.037	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.893	-0.955	48.191	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.058	0.032	49.753	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.099	-0.032	48.249	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.944	0.978	43.361	0.133	0.133	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.002	-0.004	40.512	0.001	0.001	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.003	-0.005	38.702	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.040	-0.015	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.058	0.025	32.775	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.024	-0.019	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.011	-0.007	26.260	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.031	-0.020	26.489	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.931	0.950	26.095	0.361	0.361	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.001	-0.008	27.708	0.011	0.011	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.033	-0.005	30.282	0.014	0.014	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.010	0.028	31.796	0.014	0.014	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.930	0.968	33.335	0.219	0.219	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.011	-0.011	34.546	0.012	0.012	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.047	0.010	36.384	0.012	0.012	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.015	0.001	37.136	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.052	-0.024	38.322	0.008	0.008	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.005	-0.004	39.939	0.008	0.008	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.003	0.016	41.995	0.008	0.008	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.016	-0.009	43.321	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.962	-0.974	44.306	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.822	0.914	44.727	0.122	0.122	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.057	-0.034	45.629	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.010	0.019	48.977	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.011	0.010	47.436	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.063	-0.040	46.316	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	127	PRO	0	-0.014	0.000	43.672	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.935	-0.942	44.782	-0.143	-0.143	0.000	0.000	0.000	0.000
125	A	129	TYR	0	0.028	-0.015	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	TYR	0	0.034	0.006	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.026	-0.005	32.178	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.029	-0.012	34.417	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.006	0.010	31.458	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.026	-0.018	30.009	0.011	0.011	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.866	-0.963	33.169	-0.161	-0.161	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.123	-0.001	35.817	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.022	-0.001	38.945	0.008	0.008	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.133	-0.039	37.354	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.041	0.125	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.018	-0.113	37.411	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	141	GLN	0	0.103	0.034	39.366	0.005	0.005	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.891	-0.939	43.436	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.049	0.001	45.210	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.670	-0.875	42.158	-0.148	-0.148	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.225	-0.076	42.744	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.055	-0.004	38.466	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.018	0.003	34.836	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.037	-0.019	33.831	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.019	-0.029	27.602	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.018	-0.008	28.527	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.737	-0.888	28.128	-0.222	-0.222	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.008	0.007	30.589	0.015	0.015	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.017	0.012	32.706	0.014	0.014	0.000	0.000	0.000	0.000
150	A	154	LEU	0	0.029	0.016	32.304	0.011	0.011	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.889	0.948	34.660	0.145	0.145	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.030	0.010	36.480	0.011	0.011	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.049	-0.024	37.964	0.015	0.015	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.037	-0.016	37.670	0.009	0.009	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.021	-0.008	37.950	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.884	-0.948	39.030	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.031	0.022	41.938	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.002	-0.011	43.319	0.005	0.005	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.843	0.948	41.700	0.107	0.107	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.040	-0.037	44.123	0.005	0.005	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.014	0.005	48.145	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.042	-0.006	44.354	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.899	-0.935	46.510	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.022	-0.031	40.351	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	169	HIS	0	0.013	0.014	42.535	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.705	-0.864	38.029	-0.165	-0.165	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.013	-0.013	35.399	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.022	-0.002	36.799	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.054	-0.024	37.327	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.054	0.023	40.968	0.004	0.004	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.024	-0.014	37.409	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.905	0.973	40.074	0.130	0.130	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.970	-0.983	41.634	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.003	0.003	41.790	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.016	-0.025	40.318	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.037	-0.004	43.544	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.061	-0.026	38.386	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.003	0.015	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.030	-0.031	31.990	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.034	0.015	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.020	-0.004	28.286	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.037	-0.017	23.180	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.051	0.043	21.828	0.030	0.030	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.035	0.021	16.503	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.022	-0.007	17.455	0.057	0.057	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.023	0.026	13.054	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.854	0.921	11.666	1.332	1.332	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.932	0.973	13.917	0.417	0.417	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.796	-0.899	12.647	-1.270	-1.270	0.000	0.000	0.000	0.000
190	A	194	TYR	0	0.006	-0.006	5.697	-0.451	-0.451	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.012	0.004	10.374	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.962	-0.994	12.764	-0.432	-0.432	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.914	0.964	6.712	2.381	2.381	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.951	-0.971	5.510	-1.507	-1.507	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.000	0.008	8.966	0.005	0.005	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.016	-0.027	9.859	0.005	0.005	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.018	0.018	4.411	0.173	0.243	-0.001	-0.007	-0.062	0.000
198	A	202	THR	0	0.069	0.021	8.715	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.924	0.971	11.205	0.241	0.241	0.000	0.000	0.000	0.000
200	A	204	LYS	1	1.008	1.013	7.450	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.033	-0.010	9.817	0.032	0.032	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.040	-0.027	12.584	0.064	0.064	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.932	-0.986	15.946	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.020	0.020	14.497	0.051	0.051	0.000	0.000	0.000	0.000
205	A	209	PHE	0	0.030	0.007	13.741	0.032	0.032	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.043	-0.004	18.146	0.041	0.041	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.010	0.002	19.551	0.027	0.027	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.011	-0.005	18.273	0.029	0.029	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.850	0.930	20.870	0.232	0.232	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.024	-0.019	23.266	0.005	0.005	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.048	0.032	23.303	0.010	0.010	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.102	-0.069	24.194	0.005	0.005	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.046	-0.028	26.120	0.004	0.004	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.927	-0.947	27.844	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.846	-0.921	27.226	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.035	0.020	29.861	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.858	-0.945	30.893	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.893	0.956	29.784	0.037	0.037	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.032	-0.007	26.725	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.010	0.001	29.039	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.899	-0.940	32.115	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.094	-0.068	26.035	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.002	-0.013	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.065	0.038	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.850	0.941	29.934	0.071	0.071	0.000	0.000	0.000	0.000
226	A	230	TRP	0	-0.092	-0.054	28.929	0.008	0.008	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.920	-0.943	28.781	-0.185	-0.185	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.055	-0.032	32.579	0.009	0.009	0.000	0.000	0.000	0.000
229	A	233	PHE	0	-0.046	-0.021	32.552	0.006	0.006	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.813	-0.885	35.849	-0.092	-0.092	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.849	-0.956	35.581	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.903	-0.943	36.416	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	237	THR	0	-0.066	-0.048	36.484	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.026	-0.002	31.344	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.045	0.023	33.427	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.953	0.982	34.838	0.102	0.102	0.000	0.000	0.000	0.000
237	A	241	TYR	0	-0.003	-0.033	29.500	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.010	-0.035	28.614	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.058	-0.028	31.199	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.071	-0.035	33.814	0.004	0.004	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.079	-0.021	28.284	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.778	-0.862	31.010	-0.167	-0.167	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.003	-0.036	23.025	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.831	0.907	26.531	0.138	0.138	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.016	-0.017	24.719	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.106	0.056	27.271	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.009	-0.014	29.910	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	252	PRO	0	0.026	0.004	32.876	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	253	GLN	0	0.065	0.037	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.004	-0.005	28.369	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.928	-0.965	31.564	-0.144	-0.144	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.011	0.015	33.810	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.020	-0.011	29.215	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.017	-0.007	32.371	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.762	-0.837	34.246	-0.150	-0.150	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.007	-0.019	32.119	0.003	0.003	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.006	-0.012	32.265	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.870	0.922	34.136	0.155	0.155	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.775	0.872	37.612	0.157	0.157	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.023	0.002	34.141	0.005	0.005	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.049	0.044	34.260	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	266	PRO	0	-0.016	-0.009	35.197	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	267	THR	0	-0.018	-0.014	37.644	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	268	THR	0	-0.034	-0.037	31.784	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.011	-0.002	31.642	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	270	PHE	0	-0.005	0.005	29.851	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.027	0.017	31.337	0.013	0.013	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.006	0.002	33.731	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.932	-0.974	35.147	-0.190	-0.190	0.000	0.000	0.000	0.000
270	A	274	VAL	0	-0.012	0.013	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.952	0.978	27.694	0.264	0.264	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.049	0.014	25.377	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.992	-0.996	21.180	-0.377	-0.377	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.016	-0.007	22.402	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.004	-0.003	15.692	0.012	0.012	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.922	0.961	19.654	0.301	0.301	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.019	0.016	19.400	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)