FMO DATABASE

FMODB ID: 2NJGR

Calculation Name: 2R6Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6Z

Chain ID: A

ChEMBL ID:

UniProt ID: P72077

Base Structure: X-ray

Registration Date: 2023-09-21

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2532539.154868
FMO2-HF: Nuclear repulsion	2447108.521847
FMO2-HF: Total energy	-85430.633021
FMO2-MP2: Total energy	-85683.53301

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-14.428	-4.477	4.302	-4.799	-9.456	0.01

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.003

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	4	ILE	0	-0.044	-0.032	2.733	-1.985	1.319	0.519	-1.843	-1.981	-0.007
4	A	5	LEU	0	0.010	0.018	4.802	0.261	0.297	-0.001	-0.008	-0.027	0.000
5	A	6	ILE	0	-0.041	-0.042	8.382	0.259	0.259	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.771	-0.847	10.815	-0.498	-0.498	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.916	-0.970	13.962	-0.634	-0.634	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.089	-0.076	16.864	0.051	0.051	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.070	-0.017	13.484	0.060	0.060	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.018	-0.030	15.429	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.856	-0.942	16.170	-0.518	-0.518	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.013	0.001	17.084	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.011	0.018	11.654	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.868	0.925	12.418	0.588	0.588	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.056	-0.050	13.308	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.038	0.005	10.038	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.019	-0.008	8.175	0.077	0.077	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.859	0.948	8.790	0.462	0.462	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.036	0.003	11.024	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.005	-0.006	5.930	0.414	0.414	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.025	0.003	5.401	-0.460	-0.460	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.026	-0.030	2.712	-2.455	-1.219	0.247	-0.302	-1.182	-0.001
23	A	24	VAL	0	0.006	0.002	3.049	1.340	2.390	0.033	-0.395	-0.689	0.000
24	A	25	PRO	0	-0.028	-0.002	5.157	-0.353	-0.327	-0.001	-0.004	-0.021	0.000
25	A	26	VAL	0	0.001	0.002	7.172	0.274	0.274	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.011	-0.021	9.577	0.206	0.206	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.010	-0.005	11.783	0.296	0.296	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.023	-0.010	9.523	-0.284	-0.284	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.036	0.033	6.862	0.123	0.123	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.882	-0.942	9.621	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.093	-0.065	10.635	0.251	0.251	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.028	0.026	8.413	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.019	-0.026	5.259	-0.225	-0.225	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.019	0.004	3.492	-0.491	-0.261	0.009	-0.057	-0.182	0.000
35	A	36	LEU	0	0.003	0.001	2.646	0.276	1.025	0.798	-0.246	-1.301	-0.001
36	A	37	LEU	0	0.002	0.010	4.866	-0.674	-0.665	-0.001	-0.002	-0.005	0.000
37	A	38	ALA	0	-0.009	-0.005	8.295	0.254	0.254	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.896	-0.957	10.280	-0.392	-0.392	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.037	0.018	13.835	0.087	0.087	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.799	-0.875	16.056	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.064	-0.024	13.787	0.097	0.097	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.031	0.012	7.140	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.045	-0.016	9.199	0.205	0.205	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.016	-0.020	4.510	-0.198	-0.112	-0.001	-0.007	-0.078	0.000
45	A	46	ARG	1	0.869	0.932	7.009	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.022	0.015	7.590	0.205	0.205	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.007	0.002	9.809	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.011	0.011	11.984	0.076	0.076	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.940	-0.970	13.936	0.211	0.211	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.922	0.939	14.630	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.020	0.013	15.176	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.018	-0.015	11.986	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.006	0.014	10.008	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.047	0.018	10.421	0.053	0.053	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.024	0.010	11.235	0.022	0.022	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.822	-0.934	13.733	0.184	0.184	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.063	-0.032	16.373	0.024	0.024	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.054	0.000	20.027	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.828	-0.926	31.342	0.239	0.239	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.126	-0.058	31.237	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	75	ILE	0	0.069	0.031	25.505	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	76	ALA	0	0.071	0.039	29.817	0.000	0.000	0.000	0.000	0.000	0.000
63	A	77	LYS	1	0.905	0.952	31.783	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.012	0.007	30.540	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	79	VAL	0	-0.003	-0.004	28.025	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.022	-0.031	31.395	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	81	HIS	0	0.086	0.020	32.346	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	82	THR	0	-0.019	0.011	33.712	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.039	-0.010	36.264	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	84	HIS	1	0.834	0.924	31.821	-0.185	-0.185	0.000	0.000	0.000	0.000
71	A	85	PRO	0	-0.025	0.000	31.065	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.011	0.001	28.120	0.015	0.015	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.012	-0.014	24.516	0.003	0.003	0.000	0.000	0.000	0.000
74	A	88	TRP	0	0.019	0.002	22.526	0.016	0.016	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.801	-0.903	19.258	0.699	0.699	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.001	-0.033	18.619	0.043	0.043	0.000	0.000	0.000	0.000
77	A	91	THR	0	-0.029	-0.010	15.820	0.032	0.032	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.042	0.043	14.364	0.019	0.019	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.080	0.055	12.175	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	94	LEU	0	-0.041	-0.044	10.378	0.024	0.024	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.030	0.012	13.149	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.879	0.939	16.117	-0.754	-0.754	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.782	-0.906	18.893	0.487	0.487	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.003	-0.008	18.443	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	99	PHE	0	0.092	0.047	20.038	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	100	VAL	0	-0.004	0.020	21.674	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.023	-0.024	23.042	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.041	0.031	23.436	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	103	SER	0	-0.012	-0.034	25.232	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.124	-0.043	27.408	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.017	0.003	29.059	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.091	-0.044	28.053	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	107	THR	0	-0.024	-0.005	26.240	0.018	0.018	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.020	-0.009	20.941	0.004	0.004	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.033	-0.004	20.175	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	110	ALA	0	0.012	-0.006	16.218	0.018	0.018	0.000	0.000	0.000	0.000
97	A	111	PHE	0	0.019	0.001	15.651	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.820	-0.915	9.593	2.288	2.288	0.000	0.000	0.000	0.000
99	A	113	GLN	0	0.030	0.014	9.771	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	114	HIS	0	0.025	0.017	3.066	-1.236	-0.107	0.100	-0.488	-0.742	0.005
101	A	115	PRO	0	0.042	0.009	3.010	-2.049	-0.566	0.156	-0.682	-0.957	0.005
102	A	116	ALA	0	0.039	0.023	2.185	-4.081	-3.352	2.395	-1.085	-2.038	0.009
103	A	117	VAL	0	-0.022	0.003	3.250	-2.179	-2.295	0.049	0.320	-0.253	0.000
104	A	118	ALA	0	0.040	0.019	6.976	-0.803	-0.803	0.000	0.000	0.000	0.000
105	A	119	CYS	0	-0.054	0.000	5.238	-0.706	-0.706	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.003	-0.006	6.081	-0.428	-0.428	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.015	-0.001	8.425	-0.285	-0.285	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.007	-0.009	10.561	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.698	-0.854	10.735	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	124	GLY	0	0.014	0.009	12.508	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.018	-0.013	14.588	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.752	0.866	14.463	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.816	0.879	12.862	-0.290	-0.290	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.001	0.012	18.346	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	129	LEU	0	-0.028	-0.007	20.142	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.033	-0.013	20.180	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	131	ASN	0	0.011	0.009	23.122	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	132	PRO	0	0.053	0.002	24.740	0.014	0.014	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.957	-0.972	26.586	0.156	0.156	0.000	0.000	0.000	0.000
120	A	134	THR	0	-0.038	-0.019	23.125	0.017	0.017	0.000	0.000	0.000	0.000
121	A	135	GLN	0	-0.065	-0.007	24.415	0.019	0.019	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.847	-0.934	25.434	0.166	0.166	0.000	0.000	0.000	0.000
123	A	137	THR	0	-0.029	-0.020	23.690	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.028	0.006	20.892	0.025	0.025	0.000	0.000	0.000	0.000
125	A	139	ALA	0	-0.013	0.003	21.789	0.013	0.013	0.000	0.000	0.000	0.000
126	A	140	ARG	1	0.739	0.895	24.252	-0.213	-0.213	0.000	0.000	0.000	0.000
127	A	141	ILE	0	-0.022	-0.002	18.442	0.030	0.030	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.025	-0.002	19.510	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	143	LEU	0	0.000	0.004	11.515	0.034	0.034	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.040	-0.037	15.744	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	145	PHE	0	0.015	-0.002	7.541	0.034	0.034	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.035	0.004	11.939	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	147	ASN	0	0.045	0.012	12.836	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.039	0.021	14.341	-0.136	-0.136	0.000	0.000	0.000	0.000
135	A	149	ALA	0	0.004	-0.007	17.603	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.917	-0.955	15.936	0.555	0.555	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.011	0.006	15.835	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	152	MET	0	-0.020	0.020	18.961	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.003	-0.001	21.705	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	154	ALA	0	0.063	0.032	21.547	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.057	0.038	21.233	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.048	-0.028	23.828	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.768	0.875	26.975	-0.222	-0.222	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.009	0.011	25.187	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	159	GLN	0	0.001	-0.005	24.317	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.000	0.015	28.476	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.889	0.933	28.556	-0.193	-0.193	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.019	0.047	26.110	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.854	-0.945	28.909	0.196	0.196	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.031	-0.017	27.609	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	165	VAL	0	-0.002	0.019	23.405	0.009	0.009	0.000	0.000	0.000	0.000
152	A	166	TYR	0	-0.040	-0.047	21.810	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.002	-0.015	21.249	0.039	0.039	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.894	-0.971	20.184	0.619	0.619	0.000	0.000	0.000	0.000
155	A	169	PRO	0	0.032	0.030	17.814	0.071	0.071	0.000	0.000	0.000	0.000
156	A	170	MET	0	0.058	0.065	17.523	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	184	MET	0	0.045	0.009	26.381	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.030	0.010	26.818	0.020	0.020	0.000	0.000	0.000	0.000
159	A	186	TYR	0	0.017	-0.003	27.283	0.024	0.024	0.000	0.000	0.000	0.000
160	A	187	PHE	0	0.029	0.007	22.766	0.007	0.007	0.000	0.000	0.000	0.000
161	A	188	HIS	0	0.070	0.030	23.076	0.028	0.028	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.928	0.980	23.154	-0.264	-0.264	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.042	-0.032	25.222	0.008	0.008	0.000	0.000	0.000	0.000
164	A	191	VAL	0	-0.030	-0.011	21.223	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	192	GLY	0	0.017	0.024	19.480	0.042	0.042	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.873	-0.946	17.247	0.842	0.842	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.031	-0.011	19.619	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	195	GLN	0	0.019	0.013	22.016	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.857	-0.934	17.330	0.759	0.759	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.886	-0.957	20.093	0.536	0.536	0.000	0.000	0.000	0.000
171	A	198	VAL	0	-0.053	-0.026	22.333	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	199	VAL	0	-0.009	-0.004	21.239	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	200	LEU	0	0.010	0.016	19.132	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	201	LEU	0	0.006	0.003	21.936	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.025	0.034	25.457	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	203	THR	0	0.035	0.007	22.605	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	204	ALA	0	0.007	0.026	24.258	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	205	ARG	1	0.895	0.949	25.730	-0.294	-0.294	0.000	0.000	0.000	0.000
179	A	206	GLN	0	-0.030	-0.012	28.138	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	207	THR	0	-0.096	-0.063	25.103	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	208	ALA	0	0.020	0.004	28.067	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.855	0.930	29.663	-0.195	-0.195	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.910	0.957	32.484	-0.194	-0.194	0.000	0.000	0.000	0.000
184	A	211	ARG	1	0.948	0.982	31.828	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.027	0.038	26.541	0.012	0.012	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.031	-0.017	27.441	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.040	0.013	24.644	0.033	0.033	0.000	0.000	0.000	0.000
188	A	215	LYS	1	0.882	0.971	23.353	-0.553	-0.553	0.000	0.000	0.000	0.000
189	A	216	ARG	1	0.813	0.888	23.279	-0.478	-0.478	0.000	0.000	0.000	0.000
190	A	217	PRO	0	0.069	0.027	25.748	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	218	ARG	1	0.956	0.988	28.165	-0.264	-0.264	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.025	-0.022	31.909	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.002	0.016	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.860	-0.919	27.629	0.374	0.374	0.000	0.000	0.000	0.000
195	A	222	HIS	0	-0.035	-0.033	28.839	0.006	0.006	0.000	0.000	0.000	0.000
196	A	223	LEU	0	0.032	0.021	23.163	0.007	0.007	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.014	0.013	26.048	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	225	GLY	0	-0.031	-0.010	27.322	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	226	GLN	0	-0.050	-0.022	30.366	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	227	ALA	0	0.013	0.013	32.102	0.014	0.014	0.000	0.000	0.000	0.000
201	A	228	PRO	0	-0.060	-0.012	32.598	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	229	ALA	0	-0.034	-0.013	34.351	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	230	TYR	0	-0.028	-0.023	35.904	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	231	GLN	0	-0.016	-0.006	34.072	0.002	0.002	0.000	0.000	0.000	0.000
205	A	232	TYR	0	0.002	0.022	33.708	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	233	THR	0	0.019	-0.005	33.648	0.023	0.023	0.000	0.000	0.000	0.000
207	A	234	GLY	0	0.009	0.005	33.763	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	235	LYS	1	0.939	0.966	32.255	-0.252	-0.252	0.000	0.000	0.000	0.000
209	A	236	SER	0	-0.011	-0.028	30.071	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	237	THR	0	0.023	0.007	28.525	0.032	0.032	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.704	0.826	29.465	-0.356	-0.356	0.000	0.000	0.000	0.000
212	A	239	PHE	0	0.033	0.007	26.461	0.021	0.021	0.000	0.000	0.000	0.000
213	A	240	ASP	-1	-0.710	-0.832	29.677	0.300	0.300	0.000	0.000	0.000	0.000
214	A	241	VAL	0	0.006	-0.005	30.103	0.021	0.021	0.000	0.000	0.000	0.000
215	A	242	TYR	0	-0.003	-0.021	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	243	LEU	0	0.000	0.004	32.618	0.002	0.002	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.009	0.003	32.558	0.009	0.009	0.000	0.000	0.000	0.000
218	A	245	TYR	0	-0.067	-0.060	30.204	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	246	GLY	0	-0.020	-0.010	35.034	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	247	ALA	0	-0.024	0.008	37.351	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	248	ASP	-1	-0.847	-0.923	39.215	0.140	0.140	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.982	0.960	40.800	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	250	GLY	0	-0.058	-0.021	41.880	0.000	0.000	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.026	-0.011	43.400	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.963	-0.973	37.687	0.196	0.196	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)