FMO DATABASE

FMODB ID: LZR49

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	OptAll
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	-3505737.213717
FMO2-HF: Nuclear repulsion	3406305.587727
FMO2-HF: Total energy	-99431.62599
FMO2-MP2: Total energy	-99724.630222

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.
-36.167	-43.331	35.332	-15.262	-12.905	-0.148

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 : -0.054 / q_NPA : -0.059

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	-0.015	-0.013	3.821	-0.720	1.065	-0.005	-0.797	-0.983	0.001
4	A	5	GLU	-1	-0.887	-0.949	2.486	-6.042	-2.019	2.981	-3.216	-3.787	-0.035
5	A	6	VAL	0	-0.032	-0.007	5.127	0.346	0.417	-0.001	-0.004	-0.066	0.000
6	A	7	LEU	0	0.006	0.000	7.517	0.259	0.259	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.068	-0.029	8.907	0.127	0.127	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.027	-0.011	10.450	0.060	0.060	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.022	0.009	11.368	0.071	0.071	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.012	0.012	14.100	0.062	0.062	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.010	-0.016	16.043	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.020	-0.008	18.087	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.013	-0.011	17.037	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.000	-0.003	13.339	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.021	0.000	12.376	0.051	0.051	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.006	-0.001	9.745	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.018	-0.004	9.832	0.247	0.247	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.029	0.034	6.512	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.050	-0.028	9.600	0.160	0.160	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.089	0.040	12.628	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.033	-0.017	14.148	0.052	0.052	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.030	-0.013	15.942	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.002	0.006	15.700	0.029	0.029	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.029	-0.021	10.776	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.035	-0.014	8.562	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.037	0.024	5.099	0.256	0.326	-0.001	-0.003	-0.066	0.000
27	A	28	THR	0	-0.029	-0.030	7.118	-0.550	-0.550	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.060	0.030	6.931	0.701	0.701	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.017	0.014	8.796	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.887	-0.955	12.077	0.349	0.349	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.007	-0.017	12.916	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.028	0.018	15.695	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.903	0.969	18.370	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.000	0.003	20.116	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.007	-0.010	17.231	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.021	0.024	22.976	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.024	0.011	22.299	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.056	0.034	24.677	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.050	-0.022	26.727	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.018	0.028	21.203	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.020	-0.019	24.405	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.770	0.886	27.586	0.057	0.057	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.007	-0.007	23.719	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.044	0.037	24.348	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.002	0.002	27.651	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.019	-0.011	29.106	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.772	0.874	25.899	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.061	0.031	29.937	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.011	-0.014	32.953	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.030	-0.024	29.045	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.030	0.016	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.027	0.021	34.949	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.062	-0.035	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.812	-0.872	34.389	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.870	-0.910	38.308	0.011	0.011	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.050	-0.014	40.626	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.033	-0.004	41.392	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.033	-0.020	40.391	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.005	0.003	42.341	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.047	0.020	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.824	-0.898	40.552	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.020	0.010	43.617	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.054	-0.036	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.066	0.032	43.061	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.030	0.032	43.862	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.003	-0.002	44.782	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.020	-0.007	47.702	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.010	-0.003	48.569	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.048	-0.035	43.313	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.001	-0.008	42.363	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.076	0.031	38.506	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.808	0.879	37.541	0.040	0.040	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.028	-0.001	37.425	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.061	-0.025	38.159	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.006	0.013	32.986	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.003	0.013	33.204	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	HIS	0	0.046	0.034	31.633	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.018	0.000	35.780	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.019	0.015	39.046	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.006	0.005	41.255	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.033	0.012	41.214	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.031	0.013	40.524	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.006	0.017	34.714	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.043	0.013	35.415	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.003	0.000	39.749	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.821	-0.917	43.260	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.054	-0.022	45.511	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.051	0.018	45.172	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.019	-0.008	42.834	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.058	-0.026	44.057	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.992	1.007	46.112	0.042	0.042	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.028	0.038	43.994	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.002	0.001	41.889	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.110	-0.076	42.471	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.914	0.939	40.846	0.057	0.057	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.825	0.922	32.987	0.087	0.087	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.118	-0.052	36.678	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.046	0.044	29.781	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.039	-0.041	34.327	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.025	-0.011	33.050	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.002	0.010	35.389	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.001	0.000	38.187	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.053	0.006	31.346	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.000	0.018	36.136	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.023	0.011	38.635	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.038	0.007	34.982	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.029	0.017	36.456	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.875	-0.931	38.312	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.063	-0.043	41.845	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.023	0.020	37.904	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.045	0.037	40.963	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.729	0.857	42.235	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.915	-0.970	44.458	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.024	-0.022	42.078	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.027	0.000	44.187	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.067	-0.031	40.382	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.871	-0.933	39.138	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.068	0.019	33.916	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.016	0.012	35.086	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.765	0.850	34.900	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.039	-0.053	36.208	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.011	-0.010	29.751	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.035	-0.043	31.876	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.805	-0.880	32.515	0.035	0.035	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.006	0.012	34.006	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.033	-0.022	27.514	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.032	-0.022	27.700	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.960	-0.971	28.254	0.075	0.075	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.040	0.020	30.007	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.029	-0.012	24.822	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.001	0.001	24.980	0.015	0.015	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.105	-0.015	22.831	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.010	-0.022	25.699	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.074	-0.051	23.563	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.060	-0.029	24.769	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.803	0.866	26.928	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.022	-0.001	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.791	-0.839	32.387	0.032	0.032	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.009	-0.020	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.057	0.042	37.418	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.017	0.001	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.013	-0.013	38.044	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.030	0.018	34.626	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.017	0.014	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.014	0.003	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.076	-0.057	29.884	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.030	0.016	29.872	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.011	0.019	27.911	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.079	-0.061	25.936	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.046	-0.003	22.940	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.002	-0.012	19.752	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.015	0.006	13.380	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.024	0.009	16.523	0.016	0.016	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.751	-0.820	17.666	0.130	0.130	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.034	-0.002	18.446	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.007	0.009	15.112	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.018	0.013	16.768	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.020	-0.017	19.922	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.004	-0.012	16.642	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.027	0.020	18.632	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.720	-0.844	19.432	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.056	-0.031	20.666	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.038	0.000	16.307	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.702	0.792	20.142	0.041	0.041	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.053	0.007	23.135	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.029	-0.032	26.251	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.016	-0.007	27.964	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.019	-0.002	29.129	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.058	-0.067	30.552	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.034	-0.005	29.649	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.038	-0.014	30.651	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.029	0.031	32.197	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.055	0.034	23.889	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.006	0.011	28.819	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.805	-0.890	30.384	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.010	-0.016	29.438	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.068	-0.041	25.209	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.052	-0.026	27.912	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.042	-0.023	30.757	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.017	0.007	31.970	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.044	-0.023	34.900	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.059	0.031	34.928	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.003	-0.001	35.323	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.057	-0.018	36.757	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.762	-0.883	35.330	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.032	-0.017	34.951	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.056	-0.025	33.261	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.036	0.031	25.508	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.031	-0.032	29.084	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.022	0.007	26.946	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.044	0.024	20.919	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.023	0.033	27.552	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.069	-0.049	31.248	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.000	-0.007	28.513	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.845	0.920	31.760	0.114	0.114	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.044	0.034	32.038	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.008	-0.033	30.252	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.829	-0.926	29.525	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	200	TRP	0	-0.037	-0.021	28.871	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.071	0.051	29.175	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.063	-0.028	30.239	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.036	0.001	30.503	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.014	0.000	25.096	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.758	-0.839	24.665	-0.168	-0.168	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.009	-0.018	24.798	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.850	0.929	19.495	0.343	0.343	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.048	-0.037	24.001	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.009	-0.025	24.484	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.729	0.877	25.613	0.148	0.148	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.019	0.026	24.673	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.015	0.009	23.641	0.018	0.018	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.032	-0.026	21.451	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	TRP	0	-0.003	-0.014	18.218	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.055	-0.040	16.759	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.047	0.030	15.006	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.956	-0.987	15.884	-0.337	-0.337	0.000	0.000	0.000	0.000
217	A	218	CYS	0	-0.104	-0.060	14.821	0.052	0.052	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.019	-0.012	15.123	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.078	-0.067	17.410	0.051	0.051	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.000	-0.005	20.465	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.919	0.955	22.932	0.158	0.158	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.011	-0.002	18.252	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.019	-0.010	20.761	0.007	0.007	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.035	0.016	20.556	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.044	-0.050	21.266	0.012	0.012	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.030	0.034	21.033	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.022	0.014	22.240	0.014	0.014	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.008	-0.025	23.401	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.009	-0.004	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.002	0.029	21.035	0.008	0.008	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.017	0.011	18.340	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.047	-0.032	13.477	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ILE	0	0.031	0.022	16.902	0.027	0.027	0.000	0.000	0.000	0.000
234	A	235	TRP	0	-0.027	-0.016	12.193	0.028	0.028	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.056	0.020	16.171	0.012	0.012	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.674	-0.809	16.058	-0.349	-0.349	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.030	-0.030	17.847	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.834	0.921	19.343	0.256	0.256	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.023	0.013	14.060	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.820	-0.865	15.127	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.017	0.014	9.910	0.034	0.034	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.009	-0.001	13.122	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.012	0.017	9.597	0.046	0.046	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.001	0.002	12.521	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.017	0.005	11.951	0.077	0.077	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.022	-0.004	14.516	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.019	-0.037	15.560	0.011	0.011	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.029	-0.015	18.073	0.009	0.009	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.868	0.922	20.761	0.139	0.139	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.840	-0.903	21.909	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.003	-0.002	21.743	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.004	0.000	23.196	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.894	-0.956	22.853	-0.181	-0.181	0.000	0.000	0.000	0.000
254	A	255	TRP	0	-0.109	-0.069	16.724	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.015	0.009	18.227	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.064	-0.017	18.310	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.865	-0.929	17.049	-0.374	-0.374	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.035	-0.029	13.185	-0.078	-0.078	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.027	-0.008	13.226	-0.074	-0.074	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.056	0.046	14.226	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.039	0.025	11.621	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.038	-0.015	8.175	-0.232	-0.232	0.000	0.000	0.000	0.000
263	A	264	SER	0	0.003	-0.007	9.100	-0.142	-0.142	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.741	-0.867	10.888	-0.767	-0.767	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.026	-0.004	6.011	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.005	-0.010	6.332	-0.619	-0.619	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.025	-0.009	7.372	0.055	0.055	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.022	-0.005	8.274	0.133	0.133	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.769	-0.825	1.642	-29.429	-43.613	31.469	-10.468	-6.817	-0.118
270	A	271	TYR	0	-0.060	-0.055	2.133	1.004	2.075	0.889	-0.774	-1.186	0.004
271	A	272	THR	0	-0.065	-0.039	8.135	0.368	0.368	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.035	-0.012	11.771	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.992	-0.990	13.860	-0.247	-0.247	0.000	0.000	0.000	0.000

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