FMO DATABASE

FMODB ID: 37J2L

Calculation Name: 3F4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F4L

Chain ID: A

ChEMBL ID:

UniProt ID: P46853

Base Structure: X-ray

Registration Date: 2023-09-27

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5479184.373577
FMO2-HF: Nuclear repulsion	5344962.701488
FMO2-HF: Total energy	-134221.672089
FMO2-MP2: Total energy	-134618.66502

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:VAL)

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

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.
-13.62	-4.592	7.494	-5.62	-10.904	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.015

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	ASN	0	0.040	0.018	3.624	-0.769	1.036	0.020	-0.705	-1.120	0.001
4	A	5	CYS	0	-0.055	-0.026	4.845	-0.005	0.056	-0.001	-0.005	-0.055	0.000
5	A	6	ALA	0	0.031	0.010	7.778	0.078	0.078	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.014	0.003	10.416	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.014	0.008	14.243	0.023	0.023	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.006	-0.008	17.827	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.022	0.006	16.288	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.063	0.011	19.583	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.865	0.911	20.562	0.070	0.070	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.013	0.004	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.048	0.011	15.670	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.019	-0.029	16.158	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.856	0.956	17.931	0.105	0.105	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.018	-0.027	18.206	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.002	0.028	13.486	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.015	0.017	11.882	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.002	0.008	11.875	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.013	-0.018	12.410	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.005	-0.006	7.177	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.030	-0.017	7.251	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.040	-0.026	9.020	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.805	0.895	6.870	0.495	0.495	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.932	0.947	3.889	-0.088	0.143	0.000	-0.027	-0.205	0.000
26	A	27	ASP	-1	-0.861	-0.899	3.044	-3.351	-1.687	0.375	-0.808	-1.232	-0.007
27	A	28	SER	0	-0.046	-0.040	2.385	-6.864	-3.645	2.264	-2.177	-3.306	-0.026
28	A	29	TRP	0	-0.047	-0.039	2.628	-1.859	-0.930	3.036	-1.510	-2.455	-0.019
29	A	30	HIS	0	0.014	0.016	2.584	-0.578	-0.070	1.756	-0.213	-2.052	0.000
30	A	31	VAL	0	-0.016	-0.011	3.832	-0.187	-0.176	0.010	0.034	-0.055	0.000
31	A	32	ALA	0	0.022	0.023	6.827	0.048	0.048	0.000	0.000	0.000	0.000
32	A	33	HIS	1	0.810	0.858	8.228	0.035	0.035	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.033	-0.011	11.866	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.024	0.038	14.644	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.773	0.850	17.919	0.031	0.031	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.951	0.983	21.020	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	HIS	0	0.033	0.030	24.626	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.029	0.016	23.134	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.830	0.920	22.530	0.066	0.066	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.035	0.009	23.319	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.829	-0.900	20.812	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.772	-0.885	18.729	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.013	-0.001	18.534	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.002	0.016	18.485	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.061	0.013	17.231	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.018	0.008	14.273	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.009	-0.024	12.814	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.019	-0.016	13.701	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.020	0.003	8.042	0.025	0.025	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.014	-0.005	10.092	0.014	0.014	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.042	0.046	12.005	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.023	0.000	14.094	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.003	-0.021	16.828	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.049	-0.049	19.157	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.855	-0.906	20.801	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.011	-0.024	18.608	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.781	-0.895	18.548	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.845	-0.893	17.187	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.067	-0.031	13.302	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.067	-0.034	14.263	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.029	-0.035	16.362	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.809	-0.861	10.617	0.068	0.068	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.009	-0.005	11.838	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.911	-0.946	6.988	0.355	0.355	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.085	-0.044	8.081	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.971	0.992	7.878	0.093	0.093	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.033	-0.008	9.518	0.029	0.029	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.001	0.005	10.659	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.016	0.004	12.229	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.013	-0.010	15.037	0.018	0.018	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.044	-0.022	17.791	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.050	-0.022	20.064	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.021	0.006	23.170	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.065	0.030	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.862	-0.916	27.752	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.039	-0.022	25.220	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.768	0.872	23.674	0.090	0.090	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.042	0.017	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.887	-0.938	25.223	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.012	-0.021	20.776	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.017	0.010	20.315	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.879	0.945	21.166	0.033	0.033	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.889	0.929	22.295	0.031	0.031	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.002	0.003	17.143	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.009	-0.008	18.321	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.971	-1.008	20.214	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.019	0.007	18.282	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.016	-0.005	17.507	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.783	0.900	12.659	0.036	0.036	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.042	0.021	12.687	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.017	-0.016	14.471	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.003	0.008	13.991	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.013	-0.002	16.764	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.773	-0.861	19.353	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.832	0.925	21.455	0.141	0.141	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.057	0.014	25.074	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.015	0.009	21.965	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.003	-0.023	25.375	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.019	-0.007	28.233	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.036	0.019	31.686	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.016	0.001	31.695	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.022	-0.014	32.507	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.057	0.036	29.836	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.020	0.017	27.894	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.924	0.962	27.962	0.043	0.043	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.869	-0.917	29.618	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.011	0.008	23.325	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.046	0.002	22.862	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.030	-0.009	25.262	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.005	0.009	24.235	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.012	0.023	20.953	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.850	0.897	21.918	0.061	0.061	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.106	-0.066	23.838	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.906	0.959	20.889	0.037	0.037	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.004	0.012	19.684	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.059	-0.003	16.519	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.002	-0.011	15.275	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.008	-0.005	17.398	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.008	0.001	16.736	0.010	0.010	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.024	0.024	19.308	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.013	-0.013	15.555	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.036	-0.009	19.613	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.005	-0.011	19.110	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.840	0.907	20.281	0.111	0.111	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.757	0.847	21.492	0.134	0.134	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.025	-0.022	17.377	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.744	-0.856	21.690	-0.126	-0.126	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.045	0.010	24.666	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	CYS	0	-0.059	0.008	26.199	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.049	0.020	25.147	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.006	-0.001	22.205	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.012	-0.019	26.611	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.019	0.014	29.822	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.795	0.883	25.366	0.111	0.111	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.865	0.905	28.416	0.090	0.090	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.006	0.000	30.346	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.005	0.019	32.980	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.813	-0.899	28.275	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.086	-0.043	32.580	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.019	0.008	34.674	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.802	0.889	36.999	0.058	0.058	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.017	0.010	37.736	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.011	0.005	40.879	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.846	-0.917	40.477	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.005	-0.006	37.305	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.009	-0.007	40.768	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.777	-0.862	42.157	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.005	0.001	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.792	-0.876	38.533	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.038	-0.018	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.814	0.891	35.890	0.056	0.056	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.016	-0.024	28.951	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.765	-0.871	34.623	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.007	-0.010	31.508	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.025	0.023	38.308	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.891	0.940	32.993	0.062	0.062	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.056	0.022	41.138	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.019	0.018	43.151	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.003	-0.013	42.252	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.860	-0.931	41.986	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.009	0.008	42.843	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.820	0.897	39.014	0.038	0.038	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.024	0.024	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.000	0.004	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.043	-0.023	38.526	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.045	0.013	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.004	-0.009	33.991	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.887	-0.927	33.943	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.003	0.011	35.823	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.036	-0.026	35.277	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.010	-0.009	34.753	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.051	0.015	32.421	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.016	0.000	30.865	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.075	-0.049	29.871	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.070	0.042	31.092	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.007	0.006	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.016	-0.003	24.969	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.002	-0.014	28.168	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.042	0.028	31.053	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.804	-0.860	25.445	-0.114	-0.114	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.017	-0.016	26.792	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.027	0.022	28.668	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.006	-0.001	29.243	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.104	-0.053	25.794	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.052	-0.017	27.805	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.012	0.006	30.415	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.015	0.007	31.231	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.865	0.918	32.215	0.054	0.054	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.005	0.029	35.039	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.850	-0.927	38.216	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.005	-0.017	41.693	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.002	-0.006	38.586	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.002	0.025	41.919	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.031	-0.041	39.169	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.813	-0.891	43.432	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.002	0.011	40.624	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.840	0.893	43.457	0.040	0.040	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.024	0.027	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.045	-0.026	44.922	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.805	0.878	39.651	0.046	0.046	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.016	-0.023	45.447	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.875	0.927	46.291	0.031	0.031	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.002	0.021	47.306	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.004	-0.002	42.218	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.061	0.039	39.358	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.841	-0.913	39.162	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.784	-0.868	39.418	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.005	-0.016	40.266	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.008	0.013	35.235	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.778	-0.887	40.558	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.008	0.000	38.347	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.056	-0.050	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.002	0.010	35.124	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.009	-0.012	39.594	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.003	-0.029	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.026	0.013	40.628	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.953	-0.983	44.114	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.078	-0.001	37.892	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.786	0.882	41.748	0.041	0.041	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.008	-0.006	36.797	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.032	-0.009	38.824	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.010	-0.015	34.533	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.773	0.891	37.401	0.049	0.049	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.039	-0.012	34.996	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.044	0.003	38.225	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.067	-0.041	36.808	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.001	-0.006	40.762	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.033	0.027	41.085	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.892	0.950	42.233	0.040	0.040	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.014	-0.016	43.679	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.917	-0.946	38.520	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.020	0.006	40.068	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.003	-0.003	38.636	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.819	0.921	30.942	0.079	0.079	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.028	-0.033	30.362	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.012	0.019	35.854	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.018	-0.006	35.966	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	HIS	0	0.071	0.049	39.302	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.055	0.022	42.144	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.779	0.881	43.216	0.036	0.036	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.844	0.917	43.905	0.039	0.039	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.014	0.007	43.918	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.012	-0.027	41.905	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.021	-0.006	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.008	-0.006	38.762	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.799	0.903	31.332	0.081	0.081	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.044	0.015	36.153	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.042	0.023	33.829	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.002	-0.009	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.770	-0.858	24.217	-0.137	-0.137	0.000	0.000	0.000	0.000
251	A	252	GLN	0	0.062	0.042	26.327	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.052	0.049	19.612	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.803	-0.880	22.987	-0.101	-0.101	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.020	-0.044	24.503	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.023	0.016	23.115	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.029	0.021	18.741	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.755	0.861	22.863	0.096	0.096	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.015	-0.001	26.364	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.077	-0.039	22.819	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.030	0.037	22.241	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.022	-0.029	16.991	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.009	-0.024	15.063	0.005	0.005	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.004	0.008	16.134	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.866	-0.913	17.588	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.023	-0.021	20.302	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.043	0.015	23.718	0.008	0.008	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.041	-0.020	19.363	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.067	-0.047	22.561	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.007	0.023	24.393	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.782	-0.883	27.537	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.922	-0.950	30.063	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.109	-0.064	32.835	0.005	0.005	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.041	-0.005	33.913	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.041	-0.032	34.597	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.030	0.000	35.431	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.022	-0.012	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.882	-0.930	40.017	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.015	-0.033	41.002	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.004	0.013	44.794	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.012	0.012	45.497	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.812	-0.907	44.906	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.945	-0.972	47.587	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.033	-0.008	50.127	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.049	-0.029	50.038	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.005	-0.010	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.028	-0.005	43.247	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.828	0.894	43.334	0.043	0.043	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.819	-0.877	37.914	-0.054	-0.054	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.844	-0.927	38.291	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.010	0.014	32.848	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.901	0.928	27.981	0.100	0.100	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.022	0.033	29.056	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.823	-0.893	25.410	-0.106	-0.106	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.001	0.000	18.726	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.033	0.023	22.096	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.833	-0.925	15.499	-0.309	-0.309	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.065	-0.059	17.226	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.029	0.014	13.096	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.893	0.951	12.357	0.168	0.168	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.057	-0.012	14.241	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.006	-0.032	9.250	0.006	0.006	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.764	-0.875	9.386	-0.596	-0.596	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.030	0.000	10.570	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.016	-0.006	11.119	0.010	0.010	0.000	0.000	0.000	0.000
305	A	306	TYR	0	0.018	0.020	3.156	-0.174	0.426	0.034	-0.209	-0.424	0.001
306	A	307	GLN	0	-0.024	-0.018	8.259	0.056	0.056	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.062	-0.034	10.470	0.050	0.050	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.059	-0.038	8.431	0.056	0.056	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.064	-0.029	6.072	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	311	HIS	0	-0.019	-0.016	8.106	0.148	0.148	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.008	0.022	11.720	0.028	0.028	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.010	0.006	13.707	0.016	0.016	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.002	0.001	15.483	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	315	ASN	0	0.023	-0.012	16.760	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.030	-0.028	16.933	0.015	0.015	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.043	-0.007	18.945	0.014	0.014	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.940	0.972	21.562	0.095	0.095	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.757	-0.862	24.197	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.015	-0.017	25.872	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.737	-0.833	25.080	-0.102	-0.102	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.020	0.012	24.166	0.002	0.002	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.028	-0.023	27.471	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.015	-0.009	30.601	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.029	-0.014	29.320	0.005	0.005	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.033	0.007	28.987	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.931	-0.962	32.517	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	328	ILE	0	0.002	0.001	34.643	0.003	0.003	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.018	-0.002	31.606	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.833	-0.917	35.649	-0.045	-0.045	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.773	0.832	37.979	0.039	0.039	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.002	0.011	39.649	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.052	-0.040	38.325	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.829	-0.860	43.050	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.061	-0.032	44.903	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.003	-0.003	47.108	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.062	0.050	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.013	-0.020	47.737	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.006	-0.002	45.802	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.026	-0.035	45.755	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.015	0.016	42.273	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.075	0.045	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.034	-0.015	37.479	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.026	0.025	40.939	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.889	0.940	35.736	0.035	0.035	0.000	0.000	0.000	0.000

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