FMO DATABASE

FMODB ID: KGY13

Calculation Name: 3KH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KH8

Chain ID: A

ChEMBL ID:

UniProt ID: E3T2G3

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4175730.782149
FMO2-HF: Nuclear repulsion	4061755.696172
FMO2-HF: Total energy	-113975.085977
FMO2-MP2: Total energy	-114307.372651

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:3:VAL)

Summations of interaction energy for fragment #1(A:3: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.
-2.003	1.633	0.249	-1.186	-2.698	0

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.000

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	5	VAL	0	0.076	0.030	3.830	-0.751	0.814	-0.008	-0.590	-0.968	0.001
4	A	6	ASP	-1	-0.824	-0.898	6.023	-0.174	-0.174	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.808	0.884	6.290	-1.280	-1.280	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.003	0.010	3.495	-0.249	-0.045	0.002	-0.041	-0.165	0.000
7	A	9	LEU	0	-0.042	-0.023	7.527	0.047	0.047	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.025	-0.006	10.474	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.010	0.016	10.314	0.061	0.061	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.008	-0.006	12.245	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.894	-0.931	15.836	0.015	0.015	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.013	0.016	17.978	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.010	-0.017	19.558	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.003	0.000	22.157	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.032	0.024	25.496	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.025	-0.013	28.273	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.011	0.001	30.126	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.051	-0.010	33.669	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.005	-0.009	35.751	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.078	0.021	39.202	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.993	1.000	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.762	-0.883	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.032	-0.002	36.771	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.021	0.026	38.754	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.043	-0.029	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.020	0.010	31.738	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.007	0.009	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.034	0.011	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.002	0.009	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.089	-0.046	34.151	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.049	-0.026	36.784	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.814	-0.882	40.298	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.010	-0.030	41.949	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.924	-0.958	45.143	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.067	0.028	45.853	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.029	-0.005	44.281	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.062	-0.058	40.787	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.075	-0.042	42.915	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.001	0.001	45.238	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.853	-0.939	46.664	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.069	-0.029	47.749	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.865	-0.927	48.697	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.947	-0.978	50.059	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.871	0.942	47.702	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.002	0.024	43.065	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.050	-0.035	41.676	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.027	0.017	37.212	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.003	-0.007	35.145	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.032	0.011	35.446	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.036	-0.016	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.046	0.012	30.789	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.059	0.015	29.295	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.037	-0.020	26.309	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.053	-0.025	26.120	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.008	0.016	27.875	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.007	0.000	22.476	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.068	-0.032	23.166	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.806	0.893	25.528	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.057	0.033	27.659	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.021	-0.036	28.305	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.012	0.029	30.808	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.044	-0.045	32.547	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.881	-0.920	34.284	0.016	0.016	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.069	-0.048	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.006	0.001	26.748	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.022	-0.020	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.015	0.020	20.653	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.050	-0.035	19.056	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.096	0.024	21.900	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.895	-0.948	20.943	0.063	0.063	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.040	-0.023	19.939	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.094	-0.044	18.188	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.043	-0.011	16.548	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.010	0.019	15.015	0.018	0.018	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.000	0.003	9.588	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.007	0.005	7.769	0.056	0.056	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.785	-0.862	7.983	1.381	1.381	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.035	-0.011	5.664	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.059	-0.018	3.695	0.062	0.329	0.004	-0.120	-0.151	-0.001
80	A	82	PRO	0	-0.003	-0.022	2.756	-0.173	0.600	0.158	-0.269	-0.662	0.001
81	A	83	SER	0	0.029	0.008	4.954	0.089	0.096	-0.001	-0.002	-0.004	0.000
82	A	84	PHE	0	-0.054	-0.020	8.465	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.081	0.045	10.568	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.054	-0.003	14.008	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.022	0.034	15.819	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.034	-0.028	13.353	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.013	0.011	12.216	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.016	-0.003	15.154	0.030	0.030	0.000	0.000	0.000	0.000
89	A	91	HIS	1	0.875	0.943	17.212	0.091	0.091	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.042	0.017	18.451	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.959	-0.981	19.099	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.015	0.006	20.733	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	SER	0	0.002	0.002	23.042	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.002	-0.010	24.666	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.860	-0.923	27.432	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.024	0.006	29.289	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.069	-0.024	29.471	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.799	0.868	33.635	0.017	0.017	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.010	-0.003	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.022	-0.006	33.111	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.789	-0.856	37.117	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.030	0.014	39.835	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.038	-0.041	41.861	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.028	-0.019	39.389	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.016	0.006	37.396	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.026	-0.020	33.658	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.037	-0.007	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.025	0.009	27.269	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.001	-0.007	25.412	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.853	0.928	22.589	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.012	-0.012	18.131	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.922	0.942	14.166	0.040	0.040	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.012	0.014	9.950	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.046	-0.025	13.213	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.051	-0.071	12.560	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.010	0.000	4.780	-0.018	0.053	-0.001	-0.003	-0.067	0.000
117	A	119	TYR	0	-0.006	-0.021	8.713	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.677	-0.838	8.091	-0.724	-0.724	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.851	0.916	9.892	0.432	0.432	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.007	0.014	11.682	0.071	0.071	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.935	0.949	12.896	0.221	0.221	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.003	-0.012	11.561	0.042	0.042	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.019	0.044	7.756	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.068	-0.028	10.208	0.092	0.092	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.031	0.028	9.913	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.791	-0.846	11.657	-0.171	-0.171	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.036	0.006	14.090	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.023	-0.017	15.871	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.005	-0.008	19.015	0.017	0.017	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.012	0.001	21.836	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.046	0.019	24.860	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.900	-0.950	28.049	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.721	-0.848	30.924	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.011	0.009	34.123	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.082	-0.048	36.542	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.024	0.026	33.774	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.001	-0.012	30.020	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.004	0.003	30.968	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.017	0.005	29.208	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.842	0.933	23.732	0.082	0.082	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.027	-0.008	23.173	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.012	-0.009	18.576	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.023	0.002	18.355	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.050	0.017	16.335	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.019	-0.016	13.482	0.038	0.038	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.022	-0.020	13.595	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.046	0.015	8.898	0.044	0.044	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.896	0.962	11.358	0.091	0.091	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.032	0.008	12.146	0.022	0.022	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.010	-0.005	4.920	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.051	-0.008	7.658	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.012	0.008	5.673	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.105	-0.063	2.916	-0.847	-0.174	0.096	-0.154	-0.614	-0.001
154	A	156	GLU	-1	-0.896	-0.939	4.893	-0.527	-0.451	-0.001	-0.007	-0.067	0.000
155	A	157	GLY	0	-0.031	-0.017	6.995	-0.284	-0.284	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.839	0.901	9.025	0.734	0.734	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.056	0.011	11.096	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.850	0.932	13.788	0.220	0.220	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.996	0.997	17.485	0.152	0.152	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.025	-0.007	16.683	0.020	0.020	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.006	0.006	20.614	0.009	0.009	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.026	0.014	23.570	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.980	0.983	21.232	0.179	0.179	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.009	0.017	25.607	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.062	-0.031	28.562	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.006	0.009	31.005	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.009	0.012	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.940	0.958	33.304	0.084	0.084	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.796	0.881	38.613	0.057	0.057	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.044	0.023	40.855	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.034	-0.020	40.057	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.769	-0.841	42.021	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.008	-0.006	42.854	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.038	-0.033	42.242	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.769	-0.859	41.704	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.852	-0.909	41.565	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.061	0.041	39.328	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.879	0.939	40.608	0.026	0.026	0.000	0.000	0.000	0.000
179	A	181	THR	0	0.008	-0.007	36.728	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.034	0.011	40.058	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.032	-0.003	39.202	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	HIS	0	0.022	0.006	38.688	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.004	-0.009	36.471	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.033	0.012	32.679	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.032	-0.025	33.979	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.038	0.028	36.409	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	TYR	0	0.047	0.001	29.313	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.871	0.931	30.596	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.010	0.006	31.809	0.003	0.003	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.011	0.002	32.206	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.006	-0.004	29.227	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.835	-0.909	25.664	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.056	0.020	27.602	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.002	0.014	22.679	0.006	0.006	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.076	0.026	26.322	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.034	0.023	23.761	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	HIS	1	0.780	0.883	26.013	0.036	0.036	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.062	-0.038	30.006	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.817	-0.899	30.740	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.001	-0.022	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.779	-0.865	32.385	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.006	0.004	26.296	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.047	-0.025	27.401	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.835	0.890	28.710	0.010	0.010	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.046	-0.007	26.045	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.076	-0.035	23.230	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.000	0.008	25.393	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.053	-0.018	25.396	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.915	0.963	30.294	0.043	0.043	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.005	-0.002	33.152	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.055	0.023	31.045	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.008	0.008	25.887	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	0.008	-0.013	30.341	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.065	-0.029	27.845	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.060	0.023	26.282	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.012	-0.007	24.561	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.019	0.027	28.052	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.020	0.007	30.236	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.021	0.002	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.043	0.029	30.797	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.009	-0.001	33.495	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.002	0.000	33.240	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	0.003	-0.024	32.906	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.802	0.897	35.441	0.033	0.033	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.003	0.015	38.617	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.013	-0.018	34.806	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.003	-0.019	39.001	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.876	0.924	40.487	0.033	0.033	0.000	0.000	0.000	0.000
229	A	231	GLN	0	-0.063	-0.019	42.386	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.018	-0.029	40.438	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	CYS	0	-0.040	0.000	40.406	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.009	0.012	43.134	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.015	0.009	45.726	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.821	-0.907	44.204	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.042	0.010	39.602	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.009	0.006	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.765	0.873	39.894	0.030	0.030	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.031	0.011	32.969	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.866	0.943	34.884	0.037	0.037	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.005	-0.006	29.918	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.020	0.020	29.551	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.786	0.882	24.935	0.113	0.113	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.007	0.003	25.682	0.004	0.004	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.860	0.920	23.044	0.118	0.118	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.032	-0.024	22.695	0.013	0.013	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.061	-0.034	23.637	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.041	-0.045	25.735	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.032	0.027	27.070	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	CYS	0	0.044	0.028	28.825	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.028	-0.016	31.773	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.008	0.008	33.541	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.004	0.007	36.440	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.737	-0.816	35.537	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.023	-0.042	39.109	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.029	-0.010	34.457	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	GLN	0	-0.021	-0.025	38.076	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.015	-0.009	36.245	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.903	0.964	36.153	0.064	0.064	0.000	0.000	0.000	0.000
259	A	261	MET	0	0.009	-0.006	37.313	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	TRP	0	-0.049	-0.035	35.801	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.023	-0.002	38.728	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.872	-0.943	36.755	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.001	0.015	39.893	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.030	-0.042	39.666	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.016	0.021	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.867	0.938	32.391	0.079	0.079	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.023	0.014	36.285	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.030	-0.006	32.329	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	271	PHE	0	0.004	-0.006	31.222	0.004	0.004	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.026	-0.023	31.563	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.021	0.017	32.685	0.005	0.005	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.010	-0.020	33.196	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.003	0.017	34.540	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.867	0.906	36.870	0.034	0.034	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.819	-0.887	40.099	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.748	0.831	32.685	0.056	0.056	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.009	0.024	37.529	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.026	0.001	32.602	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.021	0.006	29.958	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.027	0.007	29.676	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.004	0.006	28.413	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.766	-0.866	27.323	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.045	-0.040	27.430	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.037	0.027	28.131	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.803	-0.890	29.663	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	288	PHE	0	0.000	-0.012	31.094	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.003	0.010	32.736	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.022	0.011	35.278	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.008	-0.007	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.057	0.022	41.323	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.768	-0.887	44.087	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.018	0.003	47.639	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.071	-0.043	44.986	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	ALA	0	-0.026	0.001	46.596	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	ARG	1	0.960	0.995	46.426	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)