FMO DATABASE

FMODB ID: 3JK4L

Calculation Name: 3K85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K85

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAJ0

Base Structure: X-ray

Registration Date: 2023-09-22

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4385339.309511
FMO2-HF: Nuclear repulsion	4265517.630287
FMO2-HF: Total energy	-119821.679225
FMO2-MP2: Total energy	-120168.692742

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-12.916	-15.757	28.402	-8.583	-16.977	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.012

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	ARG	1	0.899	0.961	2.291	-0.375	-6.638	14.777	-2.304	-6.211	0.005
4	A	5	SER	0	0.004	-0.006	4.591	0.146	0.205	-0.001	-0.014	-0.043	0.000
5	A	6	LYS	1	0.953	0.969	8.374	0.209	0.209	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.008	-0.002	11.601	0.026	0.026	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.007	0.014	15.235	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.013	0.031	18.469	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.798	0.881	21.452	0.095	0.095	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.041	0.016	24.868	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.015	-0.009	28.516	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.002	-0.011	31.155	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.005	-0.015	33.616	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.053	0.041	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.066	-0.030	34.282	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.026	0.003	34.790	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.032	-0.010	36.512	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.685	-0.866	31.739	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.028	-0.016	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.034	0.006	35.306	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.020	-0.022	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.035	-0.033	39.593	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.044	-0.002	36.286	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.830	-0.891	37.210	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.031	-0.008	39.687	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.004	-0.008	42.584	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.019	0.033	39.582	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.038	-0.053	36.895	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.070	-0.042	36.353	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.038	-0.012	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.002	0.025	32.546	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.073	-0.048	28.088	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.060	0.027	27.046	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.003	0.015	21.616	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.005	-0.013	22.690	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.016	0.009	19.838	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.009	0.003	19.268	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.006	-0.030	14.749	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.015	0.016	14.710	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.032	-0.043	9.434	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.014	-0.010	8.635	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.022	-0.006	3.769	-1.376	-0.830	0.010	-0.170	-0.386	-0.001
43	A	44	ILE	0	0.026	0.000	3.950	0.277	0.606	-0.001	-0.057	-0.272	0.000
44	A	45	GLU	-1	-0.885	-0.955	2.161	-5.944	-4.344	5.426	-3.243	-3.783	-0.022
45	A	46	GLU	-1	-0.929	-0.965	3.372	1.079	0.680	0.064	0.510	-0.174	0.000
46	A	47	THR	0	-0.059	-0.014	5.553	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.049	0.018	8.695	0.014	0.014	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.022	-0.014	12.019	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.058	0.034	13.616	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.854	0.933	13.970	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.027	0.024	12.373	0.033	0.033	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-1.002	-0.998	11.072	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.035	0.009	11.055	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.014	-0.013	10.603	0.094	0.094	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.018	0.005	12.079	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.014	0.001	11.627	0.033	0.033	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.871	-0.955	15.915	-0.256	-0.256	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.042	-0.016	17.761	0.025	0.025	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.032	-0.007	18.919	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.017	-0.002	18.056	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.006	-0.014	15.795	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.908	0.976	16.654	0.143	0.143	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.031	0.020	15.776	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.058	0.015	16.467	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.003	-0.021	17.164	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.037	-0.023	14.688	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.032	0.022	16.921	0.014	0.014	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.027	0.019	17.630	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.054	-0.025	19.200	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.002	-0.008	16.454	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.851	-0.926	20.897	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.013	-0.009	22.817	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.888	-0.950	23.264	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.000	0.006	24.129	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.922	-0.966	21.510	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.029	0.003	16.829	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.048	0.017	18.524	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.056	0.027	17.695	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.045	0.025	12.703	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.823	0.923	15.664	0.125	0.125	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.014	0.012	18.029	0.022	0.022	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.025	-0.015	14.560	0.019	0.019	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.008	-0.014	13.024	0.032	0.032	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.003	-0.006	15.501	0.042	0.042	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.865	0.944	19.027	0.055	0.055	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.011	0.009	13.853	0.015	0.015	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.022	-0.002	14.744	0.029	0.029	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.835	0.905	17.791	0.034	0.034	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.880	-0.937	20.039	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.034	-0.020	17.442	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.872	0.937	19.556	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.049	-0.014	14.242	0.028	0.028	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.927	-0.962	16.761	0.192	0.192	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.040	-0.029	15.766	0.010	0.010	0.000	0.000	0.000	0.000
95	A	96	LYS	1	1.012	1.011	10.660	-0.279	-0.279	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.055	0.011	11.276	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.003	-0.025	7.064	0.151	0.151	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.925	0.983	6.586	0.557	0.557	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.008	0.000	6.279	-0.231	-0.231	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.025	-0.006	7.157	0.219	0.219	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.039	-0.039	9.064	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.008	0.019	10.205	0.039	0.039	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.058	0.018	13.873	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.777	-0.870	16.612	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.030	-0.020	18.705	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.011	-0.005	21.403	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.014	0.007	23.780	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.005	0.009	25.197	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.010	-0.014	24.921	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.083	0.047	27.394	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.059	-0.042	24.187	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.061	0.034	24.122	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.006	-0.008	20.413	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.016	-0.008	19.972	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.009	-0.018	20.017	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.012	0.003	17.154	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.047	0.002	14.235	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.010	0.015	15.217	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.007	0.004	16.007	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.040	0.012	10.903	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.004	0.002	11.466	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.020	0.001	11.769	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.943	0.976	11.251	0.219	0.219	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.001	0.020	7.468	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.031	-0.009	8.278	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.035	-0.007	10.250	0.117	0.117	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.910	-0.956	7.474	-0.199	-0.199	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.102	-0.065	5.971	0.320	0.320	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.062	-0.055	7.233	0.338	0.338	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.027	0.000	10.519	0.036	0.036	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.024	0.005	12.588	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.009	0.002	15.150	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.035	-0.023	16.884	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.056	0.035	18.019	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.877	-0.937	20.110	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.043	0.011	21.357	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.903	-0.957	21.614	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.014	-0.005	17.265	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.003	-0.004	20.123	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.973	0.990	22.502	0.021	0.021	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.009	0.011	18.876	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.027	0.005	19.951	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.056	-0.028	21.527	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.932	-0.984	25.064	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.015	0.002	19.206	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.806	-0.909	22.947	-0.112	-0.112	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.848	0.928	24.467	0.080	0.080	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.893	0.961	27.537	0.044	0.044	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.864	-0.936	24.023	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.043	-0.017	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.026	-0.002	26.419	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.023	0.007	24.703	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.022	0.011	28.987	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.010	-0.017	29.992	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.034	-0.007	30.825	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.866	0.909	28.318	0.040	0.040	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.007	0.006	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.821	-0.895	24.357	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.029	0.007	22.299	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.018	0.002	21.985	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.031	-0.006	23.336	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.026	0.018	18.709	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.018	-0.023	18.411	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.027	-0.015	19.460	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.029	0.017	21.286	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.061	0.058	22.038	0.010	0.010	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.047	-0.030	24.966	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.024	0.005	25.233	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.039	0.004	29.387	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.055	-0.025	26.527	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.885	-0.947	32.099	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.004	-0.007	29.546	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.028	0.015	34.771	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.005	-0.005	37.359	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.116	-0.068	39.033	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.926	-0.966	33.789	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.059	0.082	33.492	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.062	-0.054	29.044	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.003	0.002	31.532	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.002	-0.002	26.780	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.096	-0.043	29.969	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.065	0.019	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.066	-0.028	29.008	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.975	0.994	29.505	0.028	0.028	0.000	0.000	0.000	0.000
185	A	186	MET	0	0.007	0.016	29.845	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.915	0.950	30.988	0.030	0.030	0.000	0.000	0.000	0.000
187	A	188	ARG	1	1.030	1.002	29.937	0.037	0.037	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.043	0.016	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.012	0.016	34.609	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.007	0.003	28.468	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.829	-0.916	30.904	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.954	-0.978	32.699	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.056	-0.031	32.262	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.802	-0.903	27.609	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.089	-0.043	32.051	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.028	0.008	34.790	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.050	-0.008	32.288	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.028	-0.011	33.276	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.012	0.021	27.697	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.028	0.017	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.015	0.030	26.767	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.014	0.010	32.120	0.002	0.002	0.000	0.000	0.000	0.000
203	A	225	GLN	0	0.037	0.007	48.827	0.000	0.000	0.000	0.000	0.000	0.000
204	A	226	THR	0	0.002	0.000	49.856	0.000	0.000	0.000	0.000	0.000	0.000
205	A	227	ALA	0	0.020	0.004	45.349	0.000	0.000	0.000	0.000	0.000	0.000
206	A	228	ILE	0	0.020	0.025	45.206	0.001	0.001	0.000	0.000	0.000	0.000
207	A	229	GLU	-1	-0.876	-0.956	46.361	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	230	ALA	0	-0.039	-0.022	45.979	0.000	0.000	0.000	0.000	0.000	0.000
209	A	231	MET	0	-0.037	-0.003	39.423	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	232	HIS	0	0.077	0.047	42.905	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	233	LYS	1	0.952	0.990	45.099	0.025	0.025	0.000	0.000	0.000	0.000
212	A	234	ILE	0	0.001	0.020	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	235	LYS	1	0.917	0.982	39.921	0.026	0.026	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.035	-0.012	40.793	0.000	0.000	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.004	-0.023	40.557	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.018	0.015	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	239	ILE	0	-0.040	-0.020	38.630	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.843	-0.935	40.995	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	241	THR	0	-0.009	-0.020	36.833	0.000	0.000	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.903	0.973	36.269	0.030	0.030	0.000	0.000	0.000	0.000
221	A	243	LEU	0	-0.043	-0.034	37.990	0.000	0.000	0.000	0.000	0.000	0.000
222	A	244	ALA	0	0.020	0.028	40.761	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	LEU	0	0.062	0.012	34.588	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	LEU	0	-0.038	-0.014	35.594	0.000	0.000	0.000	0.000	0.000	0.000
225	A	247	LYS	1	0.861	0.922	38.085	0.025	0.025	0.000	0.000	0.000	0.000
226	A	248	GLY	0	-0.003	0.007	38.702	0.001	0.001	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.884	-0.911	39.696	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	250	VAL	0	0.068	0.010	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.017	0.016	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.815	-0.908	43.813	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	253	PHE	0	-0.031	-0.029	35.775	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.015	0.005	41.195	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	255	ARG	1	0.865	0.932	42.406	0.027	0.027	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.020	-0.001	41.789	0.000	0.000	0.000	0.000	0.000	0.000
235	A	257	LEU	0	-0.010	-0.009	37.503	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.023	0.009	41.692	0.000	0.000	0.000	0.000	0.000	0.000
237	A	259	GLU	-1	-0.985	-1.003	44.867	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	260	GLY	0	-0.031	-0.025	43.242	0.001	0.001	0.000	0.000	0.000	0.000
239	A	261	TRP	0	0.004	0.006	41.257	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.829	-0.935	44.427	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	263	ASN	0	-0.112	-0.067	46.574	0.002	0.002	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.890	0.973	39.985	0.042	0.042	0.000	0.000	0.000	0.000
243	A	265	LYS	1	0.954	0.977	45.069	0.029	0.029	0.000	0.000	0.000	0.000
244	A	266	LYS	1	0.910	0.979	47.933	0.026	0.026	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.986	-1.004	45.367	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.008	0.001	42.141	0.000	0.000	0.000	0.000	0.000	0.000
247	A	280	PHE	0	-0.009	-0.004	39.216	0.001	0.001	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.934	-0.970	41.064	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	282	VAL	0	0.023	0.006	41.506	0.001	0.001	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.006	-0.010	39.117	0.001	0.001	0.000	0.000	0.000	0.000
251	A	284	THR	0	-0.010	-0.018	41.106	0.000	0.000	0.000	0.000	0.000	0.000
252	A	285	GLY	0	0.009	0.028	42.963	0.002	0.002	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.052	-0.023	42.472	0.002	0.002	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.020	-0.008	43.486	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	ALA	0	0.013	-0.002	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	289	MET	0	-0.057	-0.017	41.900	0.002	0.002	0.000	0.000	0.000	0.000
257	A	290	ALA	0	0.002	0.001	41.849	0.001	0.001	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.039	0.021	39.246	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.906	0.967	35.322	0.052	0.052	0.000	0.000	0.000	0.000
260	A	293	VAL	0	-0.015	0.018	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.032	-0.019	31.772	0.001	0.001	0.000	0.000	0.000	0.000
262	A	295	GLY	0	-0.046	0.007	32.474	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	296	ALA	0	-0.240	-0.120	31.321	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	297	GLY	0	0.235	0.100	31.859	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	298	GLY	0	0.048	-0.044	34.028	0.002	0.002	0.000	0.000	0.000	0.000
266	A	299	GLY	0	0.013	0.001	35.324	0.002	0.002	0.000	0.000	0.000	0.000
267	A	300	GLY	0	-0.018	0.014	33.431	0.002	0.002	0.000	0.000	0.000	0.000
268	A	301	PHE	0	-0.031	-0.005	28.494	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	302	ILE	0	0.005	0.007	32.959	0.002	0.002	0.000	0.000	0.000	0.000
270	A	303	MET	0	-0.019	-0.005	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	304	PHE	0	0.000	-0.009	34.733	0.003	0.003	0.000	0.000	0.000	0.000
272	A	305	VAL	0	0.018	0.013	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	306	VAL	0	-0.048	-0.044	38.215	0.002	0.002	0.000	0.000	0.000	0.000
274	A	307	GLU	-1	-0.867	-0.940	39.759	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.095	0.050	38.717	0.000	0.000	0.000	0.000	0.000	0.000
276	A	309	THR	0	-0.055	-0.031	39.892	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.935	0.961	42.115	0.032	0.032	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.911	0.969	32.031	0.053	0.053	0.000	0.000	0.000	0.000
279	A	312	GLU	-1	-0.884	-0.955	37.173	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	313	GLU	-1	-0.922	-0.952	38.806	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	314	VAL	0	-0.010	-0.001	38.427	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	315	VAL	0	-0.008	-0.014	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	316	ARG	1	0.944	0.983	37.103	0.037	0.037	0.000	0.000	0.000	0.000
284	A	317	ALA	0	-0.022	-0.003	39.104	0.000	0.000	0.000	0.000	0.000	0.000
285	A	318	LEU	0	0.025	0.007	37.049	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.059	-0.047	33.671	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	320	ASN	0	-0.061	-0.011	36.724	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	321	LEU	0	-0.075	-0.031	38.786	0.002	0.002	0.000	0.000	0.000	0.000
289	A	322	ASN	0	-0.036	-0.029	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	323	GLY	0	0.015	0.023	34.374	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	324	PHE	0	0.023	0.004	27.033	0.001	0.001	0.000	0.000	0.000	0.000
292	A	325	VAL	0	-0.025	-0.016	31.366	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	326	MET	0	-0.024	-0.003	25.165	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	327	PRO	0	-0.045	-0.023	25.711	0.003	0.003	0.000	0.000	0.000	0.000
295	A	328	PHE	0	-0.014	-0.017	24.835	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	329	GLN	0	-0.029	-0.023	23.886	0.008	0.008	0.000	0.000	0.000	0.000
297	A	330	PHE	0	-0.022	-0.025	24.099	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.068	-0.023	19.067	0.000	0.000	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.932	-1.005	22.535	-0.071	-0.071	0.000	0.000	0.000	0.000
300	A	333	ASP	-1	-0.863	-0.902	17.640	-0.107	-0.107	0.000	0.000	0.000	0.000
301	A	334	GLY	0	0.029	0.014	18.638	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	335	ALA	0	-0.071	-0.048	14.381	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	336	HIS	0	-0.065	-0.027	10.995	0.010	0.010	0.000	0.000	0.000	0.000
304	A	337	GLY	0	0.055	0.009	8.622	-0.063	-0.063	0.000	0.000	0.000	0.000
305	A	338	TRP	0	-0.019	0.002	5.315	0.097	0.097	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.962	0.984	4.154	-1.864	-1.603	-0.001	-0.052	-0.208	0.000
307	A	340	ILE	0	-0.062	-0.030	1.909	0.986	0.546	5.557	-1.499	-3.618	0.004
308	A	341	TYR	0	0.017	0.007	2.202	-6.174	-4.858	2.572	-1.749	-2.139	-0.024
309	A	342	SER	0	0.005	0.007	4.681	-0.021	0.129	-0.001	-0.005	-0.143	0.000

Top

Graph

Overview

Highlights

Manual

Support

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