FMO DATABASE

FMODB ID: JLKG9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3504462.82472
FMO2-HF: Nuclear repulsion	3405032.238137
FMO2-HF: Total energy	-99430.586583
FMO2-MP2: Total energy	-99723.774336

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.
-36.727	-23.635	12.026	-13.507	-11.611	-0.115

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 : -0.017 / q_NPA : -0.013

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	-0.030	-0.026	3.718	-2.370	-0.345	-0.005	-0.923	-1.097	0.004
4	A	5	GLU	-1	-0.849	-0.923	2.070	-6.649	-4.029	9.007	-6.704	-4.923	-0.058
5	A	6	VAL	0	-0.056	-0.015	4.824	0.160	0.246	-0.001	-0.006	-0.079	0.000
6	A	7	LEU	0	0.008	-0.010	7.057	0.137	0.137	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.067	-0.021	8.692	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.026	-0.010	10.286	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.014	0.000	10.718	0.053	0.053	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.014	0.013	13.901	0.035	0.035	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.007	-0.009	15.759	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.016	-0.008	17.788	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.005	-0.015	16.725	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.003	0.005	13.453	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.016	0.005	12.536	0.035	0.035	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.008	-0.008	9.678	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.012	-0.005	9.688	0.181	0.181	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.040	0.041	6.696	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.066	-0.029	9.762	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.084	0.035	12.803	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.023	-0.017	14.129	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.029	-0.014	15.520	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.013	0.013	15.563	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.035	-0.022	10.685	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.018	-0.011	8.397	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.029	0.019	5.174	0.013	0.079	-0.001	-0.002	-0.063	0.000
27	A	28	THR	0	-0.036	-0.022	7.131	-0.295	-0.295	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.084	0.035	7.073	0.605	0.605	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.003	0.012	8.983	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.878	-0.950	12.191	0.302	0.302	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.010	-0.019	13.065	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.045	0.022	15.801	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.909	0.968	18.661	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.015	-0.007	20.256	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.043	-0.025	17.497	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.025	0.014	22.669	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.028	0.005	21.904	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.066	0.048	24.423	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.023	0.006	26.782	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.013	0.024	21.102	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.006	-0.018	24.306	0.007	0.007	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.738	0.851	27.273	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.022	0.012	23.936	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.060	0.032	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.005	0.004	27.669	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.032	-0.009	29.271	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.783	0.908	26.210	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.055	0.028	30.084	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.015	-0.020	32.912	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.026	-0.013	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.031	0.022	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.051	0.026	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.073	-0.044	37.472	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.833	-0.877	34.700	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.892	-0.896	38.329	0.015	0.015	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.030	-0.008	40.712	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.050	-0.009	41.598	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.045	-0.026	40.708	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.025	0.009	42.229	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.059	0.010	36.965	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.905	-0.957	40.929	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.003	0.006	43.980	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.036	-0.027	44.775	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.065	0.031	43.374	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.022	0.028	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.014	-0.009	45.006	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.047	0.011	47.946	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.012	-0.007	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.055	-0.030	43.788	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.002	-0.014	42.860	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.075	0.033	38.754	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.906	0.955	37.819	0.019	0.019	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.017	0.011	37.680	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.050	-0.016	38.402	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.002	0.010	33.290	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.001	0.013	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	HIS	0	0.028	0.021	31.465	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.009	-0.010	36.299	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.043	0.025	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.006	0.003	41.567	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.020	0.000	41.309	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.003	0.009	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.005	0.025	34.632	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.029	-0.008	35.739	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.010	0.013	39.982	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.855	-0.923	43.454	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.019	-0.005	45.084	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.023	-0.002	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.028	-0.018	43.211	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.071	-0.038	44.334	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.955	0.994	46.447	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.079	0.054	44.291	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.026	-0.018	42.035	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.120	-0.074	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.968	0.971	41.001	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.869	0.951	33.391	0.036	0.036	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.098	-0.047	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.028	0.025	29.508	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.033	-0.054	34.460	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.064	0.036	33.232	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.035	0.028	35.609	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.038	0.043	38.355	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.034	-0.005	31.209	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.100	-0.034	36.444	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.060	0.022	38.917	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.032	-0.008	35.253	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.018	0.007	36.864	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.973	-1.001	38.636	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.068	-0.034	42.033	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.035	0.028	37.937	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.038	0.046	41.167	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.873	0.933	42.469	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.938	-0.980	44.486	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.025	-0.012	42.218	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.029	-0.003	44.246	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.040	-0.019	40.182	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.907	-0.950	39.111	0.028	0.028	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.070	-0.001	34.030	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.019	0.021	35.149	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.840	0.891	34.882	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.061	-0.072	36.077	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.010	-0.007	29.641	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.036	-0.031	31.667	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.843	-0.914	32.275	0.033	0.033	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.009	0.022	33.908	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.033	-0.016	27.662	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.045	-0.041	27.011	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.976	-0.981	28.053	0.056	0.056	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.033	0.026	29.963	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.035	-0.021	24.497	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.005	0.013	24.804	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.136	-0.022	22.679	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.003	-0.013	25.425	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.090	-0.039	23.967	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.000	-0.011	24.581	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.879	0.948	26.668	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.016	0.003	29.617	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.872	-0.921	32.139	0.047	0.047	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.010	-0.021	35.003	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.025	0.023	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.041	0.002	37.406	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.003	0.005	38.149	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.028	0.003	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.026	0.022	33.386	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.011	0.003	32.285	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.115	-0.082	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.037	0.012	29.795	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.004	0.026	27.342	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.022	-0.008	25.972	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.019	-0.020	22.625	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.045	0.035	19.643	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.025	0.009	13.310	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.012	0.004	16.562	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.724	-0.844	17.567	0.120	0.120	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.009	-0.022	18.091	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.024	-0.003	15.211	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.028	0.014	16.759	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.007	-0.022	19.882	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.002	-0.019	17.001	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.027	0.018	18.893	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.707	-0.859	19.609	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.084	-0.038	20.812	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.017	0.000	16.108	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.689	0.811	20.170	0.045	0.045	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.057	-0.007	23.420	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.028	-0.014	26.451	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.010	-0.010	27.980	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.022	-0.004	29.335	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.055	-0.074	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.035	-0.007	29.872	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.022	-0.007	30.890	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.040	0.029	32.573	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.064	0.033	24.298	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.011	0.009	28.824	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.905	-0.934	30.186	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.041	0.005	29.610	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.091	-0.049	25.419	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.041	-0.026	28.115	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.047	-0.026	30.885	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.009	0.006	32.344	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.047	-0.021	35.389	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.039	0.009	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.022	0.004	36.137	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.066	-0.011	36.981	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.729	-0.863	35.689	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.049	-0.036	35.234	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.035	-0.011	33.189	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.027	0.040	25.641	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.034	-0.030	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.028	0.009	27.151	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.031	0.013	21.634	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.000	0.013	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.049	-0.043	31.255	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.028	0.019	28.075	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.807	0.915	32.158	0.055	0.055	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.064	0.035	32.039	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.000	-0.030	30.380	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.886	-0.965	29.460	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	200	TRP	0	-0.014	-0.018	28.767	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.040	0.039	29.569	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.067	-0.035	30.691	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.034	-0.002	30.655	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.021	-0.002	25.490	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.774	-0.861	25.056	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.015	-0.004	25.050	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.893	0.950	20.118	0.168	0.168	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.003	0.005	24.339	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.053	-0.051	24.792	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.789	0.919	25.615	0.061	0.061	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.029	0.013	24.708	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.026	0.001	23.572	0.008	0.008	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.040	-0.036	21.823	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.001	-0.008	18.342	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.085	-0.047	17.206	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.060	0.025	15.224	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-1.010	-1.019	16.178	-0.208	-0.208	0.000	0.000	0.000	0.000
217	A	218	CYS	0	-0.091	-0.052	14.681	0.011	0.011	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.001	0.022	15.174	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.071	-0.055	17.605	0.024	0.024	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.004	-0.010	20.666	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.917	0.948	23.185	0.112	0.112	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.007	0.001	18.491	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.007	-0.003	21.081	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.025	0.009	20.859	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.041	-0.032	21.360	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.039	0.043	21.213	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.003	-0.008	22.315	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.010	-0.027	23.540	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.029	0.028	24.226	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.013	0.030	20.982	0.007	0.007	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.007	0.003	18.469	0.018	0.018	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.035	-0.034	13.789	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.023	0.016	17.107	0.032	0.032	0.000	0.000	0.000	0.000
234	A	235	TRP	0	-0.013	-0.005	12.357	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.050	0.024	16.374	0.018	0.018	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.712	-0.846	16.237	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.005	-0.022	17.864	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.835	0.931	19.756	0.164	0.164	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.017	0.012	14.421	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.815	-0.877	15.482	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.014	-0.004	10.333	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.002	0.005	13.334	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.024	0.011	9.869	0.072	0.072	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.000	0.002	12.641	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.021	0.004	11.882	0.105	0.105	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.027	-0.006	14.397	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.004	-0.015	15.553	0.023	0.023	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.041	-0.021	17.906	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.848	0.911	20.227	0.008	0.008	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.852	-0.920	21.749	0.023	0.023	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.038	-0.029	21.633	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.009	-0.003	22.722	0.004	0.004	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.873	-0.958	22.498	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	255	TRP	0	-0.118	-0.066	16.334	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.005	-0.002	17.552	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.047	0.000	17.726	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.845	-0.914	16.391	-0.177	-0.177	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.057	-0.038	12.487	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.045	-0.018	12.870	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.060	0.037	14.068	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.039	0.024	10.997	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.036	-0.021	8.187	-0.143	-0.143	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.003	0.003	9.463	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.727	-0.864	11.189	-0.426	-0.426	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.043	-0.007	6.250	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.003	-0.010	6.580	-0.373	-0.373	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.042	-0.014	7.647	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.014	-0.007	8.418	0.012	0.012	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.835	-0.917	2.345	-23.753	-16.823	2.668	-5.154	-4.444	-0.067
270	A	271	TYR	0	-0.031	-0.028	2.535	-3.008	-1.643	0.358	-0.718	-1.005	0.006
271	A	272	THR	0	-0.053	-0.024	8.157	0.271	0.271	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.037	-0.016	11.799	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.995	-0.993	13.831	-0.253	-0.253	0.000	0.000	0.000	0.000

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