FMO DATABASE

FMODB ID: 98L22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4391094.587624
FMO2-HF: Nuclear repulsion	4271269.346189
FMO2-HF: Total energy	-119825.241435
FMO2-MP2: Total energy	-120171.972904

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.
-17.82	-7.727	13.477	-7.95	-15.618	-0.064

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 : -0.051 / q_NPA : -0.018

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	0.889	0.937	2.678	-2.637	0.360	3.120	-1.546	-4.570	-0.002
4	A	5	SER	0	0.026	0.000	5.022	0.075	0.110	-0.001	-0.006	-0.027	0.000
5	A	6	LYS	1	0.860	0.942	8.789	0.218	0.218	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.020	0.010	11.859	0.017	0.017	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.008	0.025	15.525	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.011	0.015	18.707	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.739	0.822	21.610	0.067	0.067	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.034	0.023	25.140	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.039	0.016	28.807	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.031	-0.018	31.399	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.021	0.009	33.840	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.053	0.039	35.307	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.026	-0.018	34.253	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.010	0.007	34.820	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.018	-0.026	36.450	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.725	-0.881	31.775	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.048	-0.017	34.118	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.019	-0.015	35.321	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.004	-0.015	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.039	-0.048	39.952	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.040	-0.017	36.765	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.746	-0.813	37.098	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.003	0.009	39.884	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.007	-0.005	42.691	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.009	0.027	40.080	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.016	-0.023	37.573	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.060	-0.026	36.978	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.040	-0.020	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.002	0.001	33.266	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.082	-0.057	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.064	0.036	27.471	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.003	0.012	22.060	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.026	-0.019	22.831	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.032	0.008	20.284	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.003	0.008	19.398	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.008	-0.013	15.267	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.007	0.016	14.491	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.012	-0.044	9.810	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.037	-0.022	8.470	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.013	0.011	3.086	-1.122	-0.167	0.116	-0.412	-0.659	-0.004
43	A	44	ILE	0	0.004	0.007	4.028	-0.013	0.326	-0.001	-0.062	-0.277	0.000
44	A	45	GLU	-1	-0.852	-0.920	2.297	-5.990	-3.008	4.113	-3.016	-4.078	-0.027
45	A	46	GLU	-1	-0.875	-0.934	3.311	0.983	0.585	0.073	0.533	-0.207	0.000
46	A	47	THR	0	-0.051	-0.021	5.644	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.002	-0.010	8.550	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.013	0.001	11.933	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.028	0.021	13.866	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.826	0.909	13.877	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.050	0.048	11.871	0.032	0.032	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.897	-0.958	10.319	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.025	0.005	10.872	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.001	-0.018	10.166	0.063	0.063	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.042	0.024	12.151	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.034	0.014	11.920	0.020	0.020	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.882	-0.956	15.224	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.044	-0.020	17.352	0.017	0.017	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.052	-0.024	19.201	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.048	-0.011	18.192	0.011	0.011	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.034	-0.027	14.447	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.844	0.902	16.041	0.080	0.080	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.004	0.003	15.149	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.002	-0.019	16.429	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.009	-0.005	17.113	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.039	-0.020	14.660	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.021	0.008	16.801	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.031	0.018	17.695	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.080	-0.046	19.532	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.008	-0.004	16.333	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.784	-0.884	20.898	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.004	-0.002	22.729	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.807	-0.884	22.607	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.013	0.007	24.429	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.795	-0.873	21.229	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.013	-0.005	16.908	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.027	0.009	18.307	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.031	0.023	17.857	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.030	0.019	12.754	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.764	0.872	15.653	0.049	0.049	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.033	0.020	17.940	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.015	-0.011	14.947	0.014	0.014	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.015	-0.018	13.151	0.026	0.026	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.005	-0.011	15.637	0.032	0.032	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.734	0.843	19.210	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.013	0.005	13.730	0.011	0.011	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.009	0.003	14.373	0.023	0.023	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.831	0.911	17.680	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.849	-0.926	20.463	0.036	0.036	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.017	-0.013	17.425	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.869	0.932	19.454	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.001	0.023	14.141	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.827	-0.913	16.277	0.255	0.255	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.031	-0.013	16.059	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.866	0.921	10.640	-0.266	-0.266	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.067	-0.021	11.143	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.027	-0.005	7.211	0.130	0.130	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.815	0.915	6.287	0.305	0.305	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.024	0.003	6.324	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.019	0.005	7.454	0.126	0.126	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.047	-0.039	8.519	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.021	0.017	10.909	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.046	-0.001	13.897	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.758	-0.854	16.543	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.017	-0.003	18.759	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.028	0.014	21.059	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.012	0.012	23.379	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.020	0.021	24.446	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.008	-0.022	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.032	0.029	27.593	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.022	-0.017	24.444	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.073	0.044	24.358	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.057	-0.031	20.532	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.015	-0.026	20.072	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.013	-0.046	20.248	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.000	-0.011	17.584	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.037	0.004	14.064	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.006	-0.002	15.600	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.009	0.004	16.606	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.056	0.007	11.210	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.016	0.010	11.774	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.005	0.009	12.371	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.860	0.923	12.182	0.135	0.135	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.013	0.009	8.192	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.021	-0.016	8.639	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.027	-0.010	10.668	0.090	0.090	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.880	-0.936	7.319	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.087	-0.050	5.651	0.239	0.239	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.021	-0.025	7.170	0.319	0.319	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.030	-0.013	10.328	0.046	0.046	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.024	0.011	12.265	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.013	-0.003	15.087	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.047	-0.029	16.924	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.084	0.055	18.319	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.812	-0.897	19.183	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.043	0.030	21.359	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.905	-0.952	21.896	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.022	-0.029	17.519	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.010	-0.032	20.425	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.845	0.912	22.951	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.031	0.018	19.207	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.031	0.005	20.260	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.004	0.002	21.768	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.807	-0.880	24.802	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.020	0.008	19.309	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.732	-0.824	23.055	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.810	0.914	24.410	0.052	0.052	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.818	0.908	27.277	0.024	0.024	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.809	-0.874	24.344	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.039	-0.013	21.504	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.019	-0.001	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.014	0.011	24.946	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.011	-0.002	29.046	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.010	-0.012	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.030	-0.004	30.978	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.809	0.892	28.978	0.021	0.021	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.031	0.006	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.820	-0.885	24.630	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.014	-0.009	22.326	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.054	0.018	22.279	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.045	-0.015	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.029	0.016	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.014	-0.017	18.844	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.024	-0.022	19.441	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.034	0.026	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.061	0.061	22.213	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.051	-0.032	25.164	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.039	-0.033	25.731	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.012	-0.025	29.768	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.029	-0.001	27.006	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.799	-0.898	32.670	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.004	0.000	29.548	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.025	0.007	35.243	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.019	-0.024	38.152	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.083	-0.051	39.704	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.929	-0.958	33.993	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.022	0.037	33.984	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.022	-0.019	29.815	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.010	0.004	32.094	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.003	-0.002	27.255	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.079	-0.035	30.464	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.068	0.027	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.071	-0.033	29.199	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	LYS	1	1.000	0.986	29.519	0.028	0.028	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.024	0.003	30.514	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.883	0.939	31.450	0.029	0.029	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.884	0.906	29.570	0.049	0.049	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.055	0.029	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.019	0.002	35.052	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.011	0.006	28.850	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.744	-0.848	31.866	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.898	-0.937	33.358	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.036	-0.008	32.710	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.804	-0.909	28.191	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.078	-0.054	32.616	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.022	0.000	35.426	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.036	-0.004	32.655	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.018	-0.004	33.584	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.005	0.012	28.107	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.040	0.009	32.068	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.022	0.014	26.541	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.011	-0.001	32.141	0.002	0.002	0.000	0.000	0.000	0.000
203	A	225	GLN	0	0.026	-0.003	49.376	0.000	0.000	0.000	0.000	0.000	0.000
204	A	226	THR	0	0.001	-0.003	49.922	0.000	0.000	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.007	0.002	45.336	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	228	ILE	0	0.013	0.016	45.342	0.001	0.001	0.000	0.000	0.000	0.000
207	A	229	GLU	-1	-0.799	-0.907	46.412	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	230	ALA	0	-0.011	-0.012	46.121	0.000	0.000	0.000	0.000	0.000	0.000
209	A	231	MET	0	-0.060	-0.009	39.554	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	232	HIS	0	0.024	0.030	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	233	LYS	1	0.906	0.945	44.978	0.019	0.019	0.000	0.000	0.000	0.000
212	A	234	ILE	0	-0.022	0.006	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	235	LYS	1	0.891	0.964	40.117	0.015	0.015	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.050	-0.032	40.991	0.000	0.000	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.005	-0.019	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.018	0.021	37.237	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	239	ILE	0	-0.044	-0.024	38.684	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.817	-0.901	41.145	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	241	THR	0	0.003	-0.024	37.448	0.000	0.000	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.870	0.961	36.913	0.023	0.023	0.000	0.000	0.000	0.000
221	A	243	LEU	0	-0.029	-0.016	38.444	0.000	0.000	0.000	0.000	0.000	0.000
222	A	244	ALA	0	0.014	0.019	41.333	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	LEU	0	0.053	0.018	35.350	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	LEU	0	0.007	0.001	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LYS	1	0.820	0.904	38.315	0.023	0.023	0.000	0.000	0.000	0.000
226	A	248	GLY	0	0.022	0.013	38.886	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.892	-0.926	39.932	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	250	VAL	0	0.045	-0.005	38.283	0.000	0.000	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.015	0.025	40.836	0.000	0.000	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.780	-0.874	44.408	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	253	PHE	0	-0.010	-0.014	35.685	0.000	0.000	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.023	0.009	41.448	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	ARG	1	0.811	0.867	42.707	0.023	0.023	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.032	-0.015	41.701	0.001	0.001	0.000	0.000	0.000	0.000
235	A	257	LEU	0	-0.033	-0.013	37.853	0.000	0.000	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.042	0.024	41.934	0.000	0.000	0.000	0.000	0.000	0.000
237	A	259	GLU	-1	-0.825	-0.900	45.164	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	260	GLY	0	0.000	0.008	43.204	0.001	0.001	0.000	0.000	0.000	0.000
239	A	261	TRP	0	0.008	-0.004	41.574	0.000	0.000	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.799	-0.896	44.387	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	263	ASN	0	-0.114	-0.070	46.762	0.002	0.002	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.928	0.972	40.551	0.029	0.029	0.000	0.000	0.000	0.000
243	A	265	LYS	1	0.837	0.913	45.225	0.024	0.024	0.000	0.000	0.000	0.000
244	A	266	LYS	1	0.862	0.949	47.615	0.020	0.020	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.973	-0.997	45.556	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.008	0.007	41.983	0.000	0.000	0.000	0.000	0.000	0.000
247	A	280	PHE	0	-0.014	-0.007	39.316	0.001	0.001	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.935	-0.976	41.321	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	282	VAL	0	0.029	0.004	42.028	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.013	0.007	39.208	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	THR	0	-0.024	-0.024	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	285	GLY	0	-0.005	0.016	43.186	0.001	0.001	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.034	-0.010	42.286	0.001	0.001	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.028	-0.019	43.757	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	ALA	0	-0.012	0.002	41.728	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	MET	0	-0.054	-0.024	42.730	0.002	0.002	0.000	0.000	0.000	0.000
257	A	290	ALA	0	-0.013	-0.005	42.059	0.001	0.001	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.021	0.004	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.825	0.923	34.561	0.043	0.043	0.000	0.000	0.000	0.000
260	A	293	VAL	0	0.013	0.021	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.004	-0.014	31.922	0.002	0.002	0.000	0.000	0.000	0.000
262	A	295	GLY	0	-0.022	-0.005	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	296	ALA	0	-0.005	0.012	31.074	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	297	GLY	0	0.092	0.037	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	298	GLY	0	-0.044	-0.028	33.923	0.001	0.001	0.000	0.000	0.000	0.000
266	A	299	GLY	0	-0.016	-0.035	36.012	0.002	0.002	0.000	0.000	0.000	0.000
267	A	300	GLY	0	-0.010	0.000	33.420	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	PHE	0	-0.011	0.014	28.824	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	302	ILE	0	0.004	-0.009	32.904	0.003	0.003	0.000	0.000	0.000	0.000
270	A	303	MET	0	-0.011	0.018	33.027	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	304	PHE	0	0.020	-0.012	34.873	0.003	0.003	0.000	0.000	0.000	0.000
272	A	305	VAL	0	0.007	-0.001	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	306	VAL	0	-0.004	-0.005	39.183	0.002	0.002	0.000	0.000	0.000	0.000
274	A	307	GLU	-1	-0.724	-0.840	40.621	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.057	0.031	39.061	0.000	0.000	0.000	0.000	0.000	0.000
276	A	309	THR	0	-0.067	-0.039	40.311	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.813	0.870	42.513	0.030	0.030	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.867	0.951	32.576	0.051	0.051	0.000	0.000	0.000	0.000
279	A	312	GLU	-1	-0.797	-0.887	37.518	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	313	GLU	-1	-0.848	-0.912	39.271	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	314	VAL	0	0.008	0.013	39.261	0.000	0.000	0.000	0.000	0.000	0.000
282	A	315	VAL	0	-0.010	-0.013	34.922	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	316	ARG	1	0.763	0.852	37.547	0.036	0.036	0.000	0.000	0.000	0.000
284	A	317	ALA	0	-0.006	0.007	39.686	0.000	0.000	0.000	0.000	0.000	0.000
285	A	318	LEU	0	0.010	0.001	37.174	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.022	-0.016	34.219	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	320	ASN	0	-0.073	-0.031	37.278	0.000	0.000	0.000	0.000	0.000	0.000
288	A	321	LEU	0	-0.023	0.007	39.235	0.002	0.002	0.000	0.000	0.000	0.000
289	A	322	ASN	0	-0.057	-0.032	37.266	0.000	0.000	0.000	0.000	0.000	0.000
290	A	323	GLY	0	-0.010	-0.014	34.554	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	324	PHE	0	-0.016	0.004	27.459	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	VAL	0	-0.007	-0.008	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	326	MET	0	-0.042	0.002	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	327	PRO	0	-0.021	-0.012	26.272	0.002	0.002	0.000	0.000	0.000	0.000
295	A	328	PHE	0	-0.033	-0.032	25.535	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	329	GLN	0	-0.053	-0.030	24.115	0.004	0.004	0.000	0.000	0.000	0.000
297	A	330	PHE	0	0.001	-0.021	24.678	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.059	-0.020	19.290	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.849	-0.955	22.772	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	333	ASP	-1	-0.943	-0.958	17.495	-0.114	-0.114	0.000	0.000	0.000	0.000
301	A	334	GLY	0	0.043	0.028	18.878	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	335	ALA	0	-0.073	-0.033	15.180	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	336	HIS	0	-0.035	-0.018	11.279	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	337	GLY	0	0.044	0.000	8.868	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	338	TRP	0	-0.011	0.006	5.709	0.098	0.098	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.899	0.958	4.173	-1.277	-1.047	-0.001	-0.050	-0.180	0.000
307	A	340	ILE	0	-0.067	-0.034	2.368	-0.755	0.745	2.212	-0.958	-2.755	-0.001
308	A	341	TYR	0	0.054	0.025	2.111	-7.233	-5.914	3.847	-2.429	-2.736	-0.030
309	A	342	SER	0	-0.008	0.004	4.381	-0.062	0.072	-0.001	-0.004	-0.129	0.000

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