FMO DATABASE

FMODB ID: K9523

Calculation Name: 4R6F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R6F

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4676096.456623
FMO2-HF: Nuclear repulsion	4550720.918969
FMO2-HF: Total energy	-125375.537654
FMO2-MP2: Total energy	-125749.859479

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:1:THR)

Summations of interaction energy for fragment #1(A:1: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.
-4.484	0.198	7.431	-4.033	-8.08	-0.012

Interaction energy analysis for fragmet #1(A:1: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 : 0.008

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	3	THR	0	-0.029	-0.026	2.391	-0.287	2.053	1.506	-1.253	-2.594	0.003
4	A	4	VAL	0	0.013	0.014	3.391	1.130	1.158	0.033	0.138	-0.199	0.000
5	A	5	SER	0	-0.035	-0.005	6.973	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.015	-0.010	8.153	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.021	-0.003	10.591	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.086	0.043	12.123	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.957	0.972	13.034	0.417	0.417	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.068	-0.036	12.537	0.155	0.155	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.048	-0.006	7.596	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.052	-0.027	9.301	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.000	0.007	12.585	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.789	-0.901	15.512	-0.275	-0.275	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.875	-0.939	17.779	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.024	0.018	20.130	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.006	-0.012	12.451	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.028	0.004	15.568	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.838	-0.923	16.625	-0.220	-0.220	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.025	-0.008	17.113	0.049	0.049	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.020	-0.002	12.057	0.065	0.065	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.830	0.913	15.221	0.240	0.240	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.021	-0.012	17.276	0.040	0.040	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.074	-0.029	15.564	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.015	0.003	11.833	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.879	0.951	16.273	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.817	0.910	14.287	0.168	0.168	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.958	0.965	18.957	0.129	0.129	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.003	0.002	20.040	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.096	0.048	17.402	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.048	-0.037	16.711	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.835	-0.920	16.707	-0.306	-0.306	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.042	-0.015	12.409	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.006	-0.003	9.043	0.139	0.139	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.015	0.009	7.045	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.082	0.029	2.054	-4.127	-2.832	3.600	-1.900	-2.994	-0.015
37	A	37	ASN	0	-0.013	-0.012	4.591	0.735	0.826	-0.001	-0.009	-0.081	0.000
38	A	38	GLU	-1	-0.794	-0.881	7.147	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.028	5.493	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.006	-0.011	5.125	0.191	0.191	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.070	-0.034	8.396	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	0.010	10.893	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.760	-0.878	12.093	0.424	0.424	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.041	-0.017	14.721	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.001	-0.005	14.041	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.037	-0.025	17.719	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.010	0.008	20.116	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.066	0.027	22.020	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.090	-0.047	24.855	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.007	-0.001	22.938	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.911	-0.954	24.035	-0.167	-0.167	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.054	-0.017	18.416	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.988	0.986	20.867	0.267	0.267	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.014	-0.003	15.983	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.023	0.013	14.071	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.058	0.040	9.156	0.106	0.106	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	-0.008	8.323	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.003	0.001	7.899	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.022	0.001	6.142	0.120	0.120	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.088	-0.034	2.129	-1.716	-0.817	2.294	-1.008	-2.185	0.000
61	A	61	LEU	0	0.022	0.010	5.151	0.451	0.480	-0.001	-0.001	-0.027	0.000
62	A	62	PRO	0	0.019	0.014	5.604	-0.143	-0.143	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.021	-0.019	8.351	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.068	-0.015	11.241	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.880	0.939	13.302	-0.337	-0.337	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.048	-0.033	16.838	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.053	0.025	15.238	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.059	-0.031	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.023	0.010	17.059	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.014	0.018	21.642	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.006	25.339	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.082	-0.028	22.674	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.898	0.939	23.526	0.175	0.175	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.041	-0.016	18.697	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.089	0.029	21.401	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.823	-0.873	17.026	-0.294	-0.294	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.002	-0.014	16.919	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.040	-0.039	15.305	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.040	-0.026	11.085	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.010	-0.013	11.017	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.930	0.980	11.513	0.260	0.260	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.911	-0.974	9.040	0.297	0.297	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.023	0.005	9.337	0.217	0.217	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.006	-0.011	11.877	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.015	-0.002	11.974	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.055	-0.017	14.910	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.058	0.038	17.073	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.050	-0.027	20.218	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.055	0.033	18.402	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.052	-0.029	21.341	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.034	0.007	19.377	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.043	-0.015	23.414	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.002	-0.009	26.569	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.050	-0.018	23.653	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.006	-0.010	25.334	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.004	0.008	21.954	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.863	-0.928	25.705	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.069	-0.040	25.145	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.002	-0.005	22.903	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.023	0.009	18.674	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.058	0.020	21.499	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.022	0.005	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.048	-0.014	16.950	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.030	-0.002	17.444	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.882	-0.922	18.603	0.169	0.169	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.922	0.954	13.643	-0.250	-0.250	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.044	-0.003	15.140	0.063	0.063	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.000	-0.009	18.207	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.016	-0.005	17.391	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.035	-0.009	19.825	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.001	0.004	22.019	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.020	-0.010	24.371	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.034	0.030	22.436	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.019	-0.004	24.938	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.055	0.011	23.457	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.049	-0.012	26.995	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.029	-0.019	29.406	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.043	-0.017	26.300	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.022	0.009	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.004	0.009	26.510	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.067	0.012	30.550	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.065	-0.033	31.463	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.027	0.009	28.232	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.022	0.021	25.210	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.048	0.022	28.314	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.080	0.037	27.407	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.060	-0.012	24.091	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.022	-0.018	24.143	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.916	-0.955	25.585	0.103	0.103	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.864	0.928	22.274	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.044	-0.006	21.746	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.046	0.021	24.859	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.018	-0.021	24.398	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.028	0.003	25.083	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.007	27.370	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.011	0.008	28.896	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.037	0.022	27.689	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.030	-0.026	29.190	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.082	0.036	28.664	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.056	-0.005	31.500	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.022	-0.023	33.069	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.030	-0.008	30.274	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.012	0.012	33.825	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.038	-0.017	31.606	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	-0.013	35.356	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.073	-0.039	35.402	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.047	0.030	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.035	-0.024	33.633	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.877	-0.970	36.057	0.037	0.037	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	-0.003	34.079	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.060	-0.006	31.105	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.034	-0.037	30.954	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.850	-0.917	32.970	0.071	0.071	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.013	-0.011	31.595	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.016	0.012	28.064	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.005	-0.009	31.393	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.011	-0.003	29.788	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.017	0.003	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.027	0.007	33.058	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.024	0.005	33.474	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.036	0.014	33.260	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.034	-0.020	33.932	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.077	0.025	34.222	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.055	-0.011	36.512	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.008	-0.006	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.025	-0.006	34.810	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.017	-0.009	38.432	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.051	0.013	37.249	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.007	0.017	41.162	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.950	0.962	42.940	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.009	0.001	39.144	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.010	-0.007	42.853	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.866	0.957	46.333	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.060	-0.057	49.074	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.000	-0.005	51.440	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.054	-0.016	43.867	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.001	-0.015	46.593	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.022	-0.005	45.901	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.012	46.696	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.027	-0.015	45.659	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.017	0.004	39.328	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.009	-0.008	42.496	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.024	-0.004	37.267	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.046	-0.026	37.692	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.938	0.982	39.653	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.013	-0.009	38.536	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.035	0.001	35.060	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.019	-0.020	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.018	-0.011	36.017	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.020	0.010	36.373	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.002	-0.013	38.260	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.025	-0.003	37.920	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.046	0.027	38.129	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.021	-0.008	38.568	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.049	0.014	39.178	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.054	-0.031	41.627	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.023	0.008	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.005	-0.022	39.738	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.018	0.017	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.012	-0.015	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.818	-0.925	47.541	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.846	-0.891	49.984	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.026	-0.022	47.860	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.013	0.028	46.502	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.933	0.954	49.654	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.900	-0.962	49.478	0.034	0.034	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.017	0.008	44.305	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.012	-0.014	44.108	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.969	0.997	46.035	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.812	-0.902	42.634	0.057	0.057	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.049	-0.006	40.838	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.021	-0.007	43.595	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.037	-0.031	41.390	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.045	-0.006	41.614	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.010	-0.018	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.003	0.012	42.342	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.050	0.031	43.030	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.036	-0.017	42.926	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.056	0.017	43.986	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.049	-0.017	45.728	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.020	-0.001	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.055	-0.020	45.164	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.030	-0.011	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.008	-0.005	48.650	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.039	0.007	52.694	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.053	-0.023	55.319	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.046	0.036	52.452	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	0.006	54.999	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.954	56.421	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.004	-0.011	55.558	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.025	0.007	50.643	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	-0.014	49.730	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.878	-0.927	51.875	0.034	0.034	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.007	-0.007	51.108	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.020	0.012	46.904	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.022	-0.006	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.039	-0.008	46.522	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.005	0.024	46.852	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.008	-0.017	47.181	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.013	0.001	46.354	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.034	0.019	47.533	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.021	-0.009	46.817	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.057	0.014	48.553	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.048	-0.012	49.890	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.005	-0.006	50.320	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.037	-0.011	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.011	0.002	53.310	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.023	0.003	54.307	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.017	0.027	58.004	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.962	0.967	61.506	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.002	0.010	58.025	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.047	-0.036	59.804	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.798	0.906	64.392	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	HIS	0	-0.029	-0.041	67.638	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.009	70.666	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.040	-0.014	64.455	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.011	0.020	67.465	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	-0.022	66.715	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.008	-0.005	68.794	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.021	-0.018	65.502	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.003	0.023	59.401	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.021	-0.012	61.447	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.015	-0.019	55.875	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.024	0.001	55.609	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.838	0.932	57.678	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.023	-0.010	57.355	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.024	0.006	52.819	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.010	-0.011	55.680	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.007	-0.004	51.901	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.017	0.012	51.219	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.009	-0.008	50.745	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.019	-0.004	50.002	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.052	0.033	51.615	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.024	0.002	50.506	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.045	0.014	52.879	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.030	-0.024	53.729	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.001	-0.005	54.345	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.010	-0.019	54.347	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.009	0.005	57.548	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.026	-0.009	58.177	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.733	-0.858	62.751	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.841	-0.904	65.827	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.019	-0.012	63.036	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.021	0.016	64.801	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.910	0.957	66.846	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.893	-0.965	67.362	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.043	-0.011	61.553	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.035	-0.001	59.679	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.881	0.945	62.522	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.787	-0.886	60.404	0.027	0.027	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.035	0.006	57.082	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	-0.003	59.436	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.007	-0.018	55.476	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.044	-0.004	55.489	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.036	-0.020	54.816	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.011	-0.009	53.416	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.035	0.029	55.333	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.023	0.003	53.633	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.051	0.014	56.799	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.028	-0.021	56.829	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.013	0.004	56.123	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.055	-0.013	58.818	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.011	-0.017	61.598	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.010	0.016	63.525	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.074	0.017	66.944	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.059	-0.030	70.301	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.013	0.000	66.422	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.009	0.017	69.172	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.085	0.030	71.391	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.067	0.009	71.815	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.073	-0.019	66.237	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.022	-0.006	63.672	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.936	-0.964	66.345	0.017	0.017	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.925	0.968	65.630	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.032	-0.006	61.214	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	THR	0	0.007	-0.016	63.100	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.034	-0.006	58.897	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.025	0.005	59.194	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.915	0.947	57.401	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.030	-0.009	56.521	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.046	0.029	58.657	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.004	0.020	56.522	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.071	0.022	59.977	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.045	-0.029	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.017	-0.030	60.008	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.008	0.003	62.305	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.016	-0.019	65.161	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.017	0.021	66.483	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.005	0.007	70.052	0.000	0.000	0.000	0.000	0.000	0.000

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