FMO DATABASE

FMODB ID: 39GRL

Calculation Name: 3I7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I7J

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3503515.20346
FMO2-HF: Nuclear repulsion	3404083.907795
FMO2-HF: Total energy	-99431.295665
FMO2-MP2: Total energy	-99724.383032

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.
-41.767	-36.954	21.509	-13.704	-12.619	-0.136

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 : -0.053 / q_NPA : -0.045

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	LEU	0	-0.017	-0.021	3.727	-1.733	0.215	-0.003	-0.859	-1.086	0.003
4	A	5	GLU	-1	-0.870	-0.933	2.401	-6.768	-2.598	3.812	-3.869	-4.113	-0.038
5	A	6	VAL	0	-0.062	-0.022	4.846	0.104	0.186	-0.001	-0.006	-0.075	0.000
6	A	7	LEU	0	0.019	-0.002	7.293	0.145	0.145	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.071	-0.024	8.710	0.045	0.045	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.027	-0.009	10.258	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.014	-0.003	11.201	0.060	0.060	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.007	0.016	14.070	0.048	0.048	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.008	-0.016	15.707	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.014	-0.004	17.809	0.013	0.013	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.011	-0.013	16.753	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.002	0.001	13.452	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.020	0.001	12.547	0.056	0.056	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.005	-0.005	9.682	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.022	-0.004	9.693	0.248	0.248	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.025	0.036	6.551	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.068	-0.032	9.643	0.097	0.097	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.090	0.044	12.714	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.024	-0.019	14.072	0.052	0.052	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.036	-0.016	15.496	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.014	0.013	15.536	0.025	0.025	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.039	-0.026	10.749	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.019	-0.010	8.454	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.033	0.022	5.167	0.175	0.238	-0.001	-0.002	-0.061	0.000
27	A	28	THR	0	-0.031	-0.023	7.197	-0.453	-0.453	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.067	0.032	7.060	0.829	0.829	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.012	0.014	8.996	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.865	-0.944	12.200	0.404	0.404	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.009	-0.024	13.080	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.033	0.018	15.801	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.896	0.967	18.668	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.013	-0.010	20.256	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.040	-0.021	17.279	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.014	0.008	22.669	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.032	0.011	21.892	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.065	0.042	24.423	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.026	-0.011	26.630	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.012	0.023	20.992	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.015	-0.025	24.306	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.759	0.871	27.273	0.010	0.010	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.021	0.013	23.774	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.048	0.031	24.169	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.006	0.002	27.605	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.036	-0.012	29.049	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.773	0.875	25.966	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.054	0.027	29.947	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.016	-0.020	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.029	-0.017	29.311	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.029	0.018	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.041	0.026	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.071	-0.048	37.411	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.820	-0.876	34.474	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.878	-0.899	38.336	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.036	-0.012	40.603	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.055	-0.012	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.036	-0.022	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.016	0.010	42.098	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.074	0.017	36.637	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.863	-0.929	40.786	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.010	0.013	43.838	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.037	-0.026	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.056	0.028	43.217	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.026	0.026	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.017	-0.009	44.828	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.047	0.010	47.775	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.019	-0.010	48.889	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.049	-0.025	43.573	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.001	-0.013	42.733	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.071	0.029	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.873	0.926	37.867	0.026	0.026	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.019	0.004	37.518	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.056	-0.016	38.230	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.004	0.012	33.142	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.000	0.011	33.157	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	HIS	0	0.036	0.032	31.489	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.004	-0.009	36.121	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.048	0.028	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.013	-0.001	41.385	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.003	-0.009	41.181	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.005	0.011	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.002	0.023	34.690	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.041	-0.002	35.498	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.015	0.016	39.979	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.824	-0.905	43.438	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.057	-0.029	44.999	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.041	0.006	45.185	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.010	-0.006	42.914	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.063	-0.032	44.158	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.977	1.003	46.261	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.068	0.049	44.113	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.035	-0.020	41.864	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.112	-0.070	42.629	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.936	0.952	40.824	0.035	0.035	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.868	0.937	33.132	0.058	0.058	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.098	-0.043	36.526	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.032	0.033	29.613	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.029	-0.045	34.273	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.045	0.012	33.182	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.014	0.011	35.559	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.020	0.019	38.190	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.050	-0.009	31.361	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.008	0.016	36.345	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.002	0.007	38.894	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.020	0.006	35.149	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.023	0.006	36.767	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.909	-0.954	38.589	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.082	-0.046	41.895	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.034	0.027	37.860	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.027	0.041	41.066	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.801	0.891	42.455	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.930	-0.976	44.440	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.019	-0.014	42.111	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.034	-0.006	44.176	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.052	-0.024	40.205	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.895	-0.938	39.049	0.035	0.035	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.078	0.009	34.008	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.012	0.010	35.150	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.784	0.859	34.882	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.058	-0.061	35.968	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.008	-0.007	29.699	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.042	-0.034	31.660	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.793	-0.881	32.275	0.049	0.049	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.007	0.025	33.862	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.033	-0.024	27.520	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.033	-0.035	27.235	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.972	-0.981	28.053	0.087	0.087	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.037	0.024	29.963	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.033	-0.022	24.682	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.004	0.017	24.804	0.017	0.017	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.131	-0.023	22.765	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.008	-0.016	25.406	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.077	-0.032	23.847	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.027	-0.021	24.566	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.796	0.862	26.668	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.024	0.006	29.617	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.802	-0.843	32.139	0.061	0.061	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.006	-0.012	35.003	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.029	0.026	37.487	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.046	0.003	37.406	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.011	0.000	38.149	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.026	0.004	34.406	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.027	0.022	33.386	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.000	-0.001	32.271	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.087	-0.069	29.619	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.030	0.009	29.795	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.000	0.024	27.496	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.026	-0.012	26.020	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.027	-0.014	22.612	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.012	0.011	19.720	0.013	0.013	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.029	0.009	13.296	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.026	0.012	16.562	0.012	0.012	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.737	-0.838	17.567	0.170	0.170	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.018	-0.010	18.197	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.017	0.000	15.094	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.024	0.011	16.759	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.002	-0.017	19.872	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.004	-0.019	16.891	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.027	0.019	18.808	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.717	-0.843	19.521	0.012	0.012	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.077	-0.034	20.682	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.041	-0.004	16.290	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.692	0.792	20.065	0.038	0.038	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.058	-0.007	23.345	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.008	-0.012	26.363	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.045	-0.028	27.899	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.016	0.001	29.235	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.056	-0.065	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.037	-0.006	29.787	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.035	-0.015	30.791	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.046	0.037	32.375	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.066	0.047	24.069	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.013	0.008	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.891	-0.936	30.072	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.014	-0.002	29.511	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.090	-0.050	25.268	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.041	-0.022	27.976	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.043	-0.025	30.745	0.006	0.006	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.017	0.009	32.192	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.048	-0.019	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.050	0.015	35.478	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.012	0.002	35.974	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.067	-0.012	36.855	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.740	-0.869	35.514	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.043	-0.033	35.064	0.007	0.007	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.037	-0.015	33.080	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.026	0.039	25.502	0.008	0.008	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.032	-0.031	29.457	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.031	0.012	27.303	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.039	0.012	21.255	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.003	0.014	27.902	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.057	-0.045	31.336	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.017	0.013	28.501	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.817	0.923	32.002	0.086	0.086	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.062	0.031	31.805	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.005	-0.029	30.253	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.835	-0.923	29.389	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	200	TRP	0	-0.007	-0.009	28.704	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.048	0.042	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.068	-0.036	30.533	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.031	-0.003	30.492	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.021	-0.002	25.362	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.769	-0.851	24.824	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.012	-0.004	24.883	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.862	0.925	19.603	0.276	0.276	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.048	-0.040	24.170	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.018	-0.029	24.636	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.735	0.881	25.462	0.104	0.104	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.005	0.019	24.587	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.030	0.006	23.908	0.014	0.014	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.044	-0.030	21.738	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.006	-0.011	18.286	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.068	-0.046	17.021	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.059	0.033	15.129	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.981	-0.996	16.067	-0.300	-0.300	0.000	0.000	0.000	0.000
217	A	218	CYS	0	-0.097	-0.053	14.674	0.022	0.022	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.011	-0.002	15.234	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.088	-0.080	17.458	0.038	0.038	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.001	-0.008	20.533	0.012	0.012	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.927	0.957	23.046	0.147	0.147	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.009	0.003	18.333	0.012	0.012	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.008	-0.004	20.922	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.029	0.011	20.700	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.046	-0.046	21.183	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.042	0.042	21.103	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.018	0.008	22.222	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.013	-0.025	23.540	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.031	0.029	24.380	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.002	0.023	20.992	0.009	0.009	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.016	0.008	18.469	0.020	0.020	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.040	-0.038	13.695	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.016	0.013	16.943	0.036	0.036	0.000	0.000	0.000	0.000
234	A	235	TRP	0	-0.009	-0.001	12.245	0.009	0.009	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.048	0.021	16.219	0.016	0.016	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.689	-0.824	16.131	-0.299	-0.299	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.011	-0.019	17.753	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.838	0.933	19.691	0.234	0.234	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.014	0.014	14.339	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.796	-0.859	15.410	-0.119	-0.119	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.027	0.010	10.267	0.014	0.014	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.015	-0.002	13.218	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.013	0.015	9.603	0.072	0.072	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.001	0.001	12.557	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.012	0.001	11.867	0.114	0.114	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.017	0.001	14.397	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.004	-0.024	15.462	0.031	0.031	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.036	-0.018	17.940	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.861	0.923	20.412	0.042	0.042	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.865	-0.927	21.788	0.007	0.007	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.019	-0.018	21.823	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.011	-0.001	22.979	0.009	0.009	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.892	-0.961	23.026	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	255	TRP	0	-0.117	-0.066	16.651	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.012	0.006	18.108	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.048	-0.010	18.328	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.864	-0.922	17.223	-0.281	-0.281	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.050	-0.033	12.967	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.034	-0.013	13.398	-0.051	-0.051	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.065	0.044	14.152	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.030	0.021	11.698	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.034	-0.018	8.114	-0.203	-0.203	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.004	-0.004	9.277	-0.074	-0.074	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.726	-0.864	11.024	-0.659	-0.659	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.041	-0.007	6.081	-0.159	-0.159	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.001	-0.010	6.422	-0.577	-0.577	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.037	-0.007	7.491	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.018	0.001	8.469	0.059	0.059	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.778	-0.861	1.708	-33.047	-35.433	16.807	-8.278	-6.143	-0.103
270	A	271	TYR	0	-0.056	-0.049	2.118	1.089	2.025	0.895	-0.690	-1.141	0.002
271	A	272	THR	0	-0.057	-0.040	8.118	0.388	0.388	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.040	-0.014	11.753	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.988	-0.990	13.832	-0.305	-0.305	0.000	0.000	0.000	0.000

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