FMO DATABASE

FMODB ID: 6NV9Z

Calculation Name: 3QYJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QYJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Z0Q1

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4615724.014856
FMO2-HF: Nuclear repulsion	4498644.675837
FMO2-HF: Total energy	-117079.339019
FMO2-MP2: Total energy	-117420.744571

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-14.534	-4.043	8.801	-5.147	-14.144	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.018	0.014	2.860	-1.625	1.011	0.043	-1.254	-1.426	0.003
4	A	4	ASN	0	-0.021	-0.024	5.087	0.663	0.787	-0.001	-0.007	-0.116	0.000
5	A	5	PHE	0	-0.018	0.000	7.164	0.504	0.504	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.837	-0.887	9.176	-0.810	-0.810	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.031	-0.033	9.168	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.007	-0.002	11.421	0.086	0.086	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.002	-0.012	13.748	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.000	0.015	16.225	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.785	-0.853	19.246	-0.239	-0.239	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.061	-0.031	21.708	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.037	-0.049	24.433	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.873	-0.918	25.944	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.024	0.004	21.024	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.818	0.872	18.917	0.299	0.299	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.013	0.012	16.019	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.001	-0.005	9.495	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.023	-0.012	11.581	0.127	0.127	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.005	6.753	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.836	0.908	9.997	0.763	0.763	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.005	-0.001	10.407	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.066	0.033	12.428	0.130	0.130	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.030	-0.012	14.622	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.048	0.035	18.413	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	0.003	20.882	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	0.017	19.150	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.014	-0.007	15.495	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.022	0.018	15.617	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.007	10.861	0.059	0.059	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.002	0.002	13.270	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.005	-0.004	11.479	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.042	0.017	13.147	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.002	0.010	13.515	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.059	-0.017	13.045	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.031	-0.046	9.553	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.042	0.007	6.778	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.889	0.912	5.804	0.870	0.870	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.005	-0.007	2.468	-0.460	-0.356	2.024	-0.340	-1.788	0.002
40	A	40	MET	0	0.023	0.041	5.085	1.754	1.988	0.001	-0.022	-0.213	0.000
41	A	41	TRP	0	-0.009	-0.009	7.491	0.201	0.201	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.052	-0.029	2.586	-2.857	-0.798	1.165	-0.770	-2.453	-0.003
43	A	43	LYS	1	0.794	0.891	4.344	-3.563	-3.372	-0.001	-0.026	-0.163	0.000
44	A	44	ILE	0	0.009	0.002	6.972	-0.380	-0.380	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.012	0.016	7.258	-0.236	-0.236	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.008	-0.020	5.174	-0.248	-0.248	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.018	0.014	8.218	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.041	0.015	11.258	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.009	0.002	11.083	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.071	-0.035	12.297	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.042	15.235	0.051	0.051	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.017	0.007	16.299	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.025	-0.015	15.887	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.011	-0.003	10.927	0.054	0.054	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.003	-0.004	13.185	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	0.000	9.450	0.129	0.129	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.000	-0.018	10.993	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.762	-0.852	10.429	0.039	0.039	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.024	0.013	13.020	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.747	0.827	16.386	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	-0.036	18.685	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.048	-0.061	13.597	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.029	-0.003	10.820	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.829	-0.887	9.534	-0.654	-0.654	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.030	-0.021	12.725	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.049	-0.005	15.638	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.868	0.921	14.680	0.161	0.161	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.017	0.029	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.033	0.024	24.351	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.042	0.017	26.640	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.055	-0.014	28.552	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.017	-0.005	31.748	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.031	0.008	33.957	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.010	-0.021	28.478	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.048	0.024	28.801	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.020	-0.004	27.348	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.034	-0.019	21.275	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.007	-0.004	25.306	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.745	0.844	22.982	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.794	0.862	25.566	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.015	0.007	26.047	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.058	-0.025	20.190	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.018	0.006	21.821	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.013	-0.019	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.767	-0.850	20.727	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.029	0.012	17.750	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.003	0.008	20.889	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.768	-0.852	24.010	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.018	-0.014	17.480	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.028	0.001	18.800	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.000	-0.024	21.396	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.813	0.888	22.867	0.177	0.177	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.050	-0.012	17.325	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.013	0.011	21.542	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.058	-0.049	18.795	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.738	-0.840	24.250	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.067	-0.041	26.379	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.031	-0.021	21.100	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.027	0.001	20.161	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.007	-0.002	19.249	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.018	0.015	15.896	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.019	0.012	16.473	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.038	0.009	13.915	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.791	-0.895	16.904	0.415	0.415	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.778	0.860	17.606	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.075	0.040	17.236	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.026	-0.006	18.239	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.858	0.917	20.493	-0.292	-0.292	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	0.007	20.443	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.017	0.012	20.317	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.037	-0.023	22.354	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.750	0.843	25.712	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.024	0.008	22.192	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.007	-0.010	26.020	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.069	-0.024	27.572	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.743	-0.855	29.323	0.041	0.041	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.004	-0.006	27.805	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.045	0.031	28.947	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.022	-0.003	30.809	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.783	0.879	26.392	0.038	0.038	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.017	0.009	24.224	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.908	0.951	25.548	0.023	0.023	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.749	0.825	23.715	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.027	0.017	22.526	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.002	0.004	19.713	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.044	-0.016	20.355	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.006	-0.007	15.668	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.757	-0.882	19.323	0.471	0.471	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.073	-0.025	20.925	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.073	0.058	23.620	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.043	0.015	26.974	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.010	-0.005	26.764	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.003	0.004	28.728	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.839	0.899	31.558	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.025	0.019	26.709	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.044	0.009	28.544	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.787	0.874	32.615	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.074	-0.053	33.940	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.028	-0.018	33.750	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.752	-0.860	34.559	0.162	0.162	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.029	0.005	34.525	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.839	-0.887	31.728	0.218	0.218	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.023	0.003	28.309	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.000	29.622	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.026	-0.015	30.103	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.034	-0.021	26.883	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.002	-0.018	23.980	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.049	0.031	22.881	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.035	0.025	21.163	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.015	-0.011	23.520	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.027	0.011	26.865	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.018	0.003	23.538	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.012	-0.018	21.299	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.007	0.001	25.484	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.065	-0.024	28.561	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.022	0.005	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.883	-0.956	31.785	0.048	0.048	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.017	-0.002	28.497	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.028	0.046	28.336	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.006	-0.004	24.749	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.685	-0.825	23.558	0.093	0.093	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.053	-0.030	23.946	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.051	-0.036	25.581	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.049	-0.013	19.313	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.018	-0.002	20.987	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.023	-0.003	22.132	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.044	-0.029	18.958	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.070	0.046	16.200	0.036	0.036	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.767	-0.860	13.493	0.416	0.416	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.022	-0.013	15.357	0.080	0.080	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.048	0.019	18.293	0.027	0.027	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.029	0.021	10.936	0.032	0.032	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.824	0.883	12.137	-0.551	-0.551	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.859	0.906	15.393	-0.366	-0.366	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.055	-0.018	16.377	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.022	-0.005	10.841	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.832	-0.896	15.535	0.500	0.500	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.826	0.934	18.397	-0.337	-0.337	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.026	-0.018	17.473	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.021	0.035	16.101	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.747	0.843	17.089	-0.611	-0.611	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.769	-0.862	14.525	1.012	1.012	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.031	-0.017	12.607	0.074	0.074	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.040	-0.045	12.189	0.138	0.138	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.045	-0.003	10.686	0.282	0.282	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.006	0.006	8.063	0.508	0.508	0.000	0.000	0.000	0.000
187	A	187	HIS	0	0.091	0.051	3.799	-1.514	0.013	0.166	-0.406	-1.288	-0.001
188	A	188	PRO	0	0.031	0.000	5.759	0.001	0.134	-0.001	-0.012	-0.120	0.000
189	A	189	GLN	0	0.005	-0.005	2.243	-4.125	-2.700	3.278	-1.494	-3.209	-0.009
190	A	190	ALA	0	0.029	0.014	2.785	-4.383	-2.691	1.787	-0.989	-2.490	-0.008
191	A	191	LEU	0	-0.018	-0.006	3.453	-1.018	-1.207	0.049	0.315	-0.175	0.000
192	A	192	ALA	0	0.009	0.008	5.358	-0.358	-0.358	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.816	-0.877	2.673	-2.058	-1.588	0.292	-0.140	-0.621	0.000
194	A	194	TYR	0	-0.034	-0.046	5.294	0.033	0.118	-0.001	-0.002	-0.082	0.000
195	A	195	ILE	0	-0.002	0.004	8.097	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.716	0.809	6.973	0.821	0.821	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.042	0.010	8.596	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.007	-0.011	11.476	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.012	-0.030	13.346	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.018	0.000	12.973	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.046	0.008	16.997	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.013	0.009	19.923	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.006	0.019	14.523	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.004	0.026	17.864	0.029	0.029	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.007	-0.012	19.703	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.030	19.853	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.059	-0.047	16.611	0.025	0.025	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.036	-0.010	20.023	0.025	0.025	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.791	-0.877	23.440	0.059	0.059	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.720	-0.814	20.427	0.199	0.199	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.006	-0.016	19.613	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.748	0.847	24.865	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.016	0.024	26.540	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.062	-0.035	25.595	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.003	0.004	27.715	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.030	-0.039	30.765	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.081	0.051	30.310	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.761	-0.880	27.416	0.097	0.097	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.071	-0.024	30.767	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.926	-0.956	33.493	0.052	0.052	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.014	-0.011	30.632	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.770	-0.863	31.612	0.114	0.114	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.826	-0.888	34.205	0.084	0.084	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.041	-0.013	37.501	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.793	-0.857	34.753	0.060	0.060	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.010	0.009	35.005	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.905	0.942	37.740	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.032	-0.002	33.781	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.793	0.895	34.495	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.005	-0.007	28.317	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.018	-0.004	31.793	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.034	0.007	27.894	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.065	0.029	27.955	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.013	-0.010	25.803	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.010	0.024	21.172	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.024	-0.026	23.540	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.002	0.012	19.059	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	TRP	0	0.017	-0.004	21.384	0.017	0.017	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.043	0.015	20.959	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.979	-0.999	21.536	0.335	0.335	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.944	0.968	20.150	-0.602	-0.602	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.018	-0.006	23.119	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.021	-0.018	23.754	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.008	0.003	23.681	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.036	0.009	26.408	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.827	0.920	26.368	-0.333	-0.333	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.759	0.865	30.263	-0.203	-0.203	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.000	-0.010	29.375	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.769	-0.869	31.108	0.190	0.190	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.024	0.000	26.093	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.034	0.034	28.035	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.031	-0.016	30.972	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.076	-0.050	30.423	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	TRP	0	0.037	-0.007	26.107	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.916	0.961	31.122	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.820	-0.874	34.390	0.116	0.116	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.765	0.854	31.570	-0.120	-0.120	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.003	0.009	30.617	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	-0.004	32.740	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.902	-0.943	31.827	0.105	0.105	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.050	-0.024	29.553	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.013	0.005	27.666	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.043	-0.014	25.752	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.076	-0.034	23.877	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.009	0.018	24.329	0.018	0.018	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.045	0.020	18.361	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.062	0.052	19.589	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.085	-0.038	17.204	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.008	0.005	18.127	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.789	0.853	17.050	-0.535	-0.535	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.033	0.000	12.281	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.035	0.025	13.059	0.184	0.184	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.008	0.001	10.534	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.797	-0.883	7.422	3.098	3.098	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.732	-0.883	10.235	0.900	0.900	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.008	0.022	13.668	-0.076	-0.076	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.005	0.025	10.508	-0.077	-0.077	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.899	-0.954	12.590	0.421	0.421	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.833	-0.940	14.968	0.613	0.613	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.029	-0.038	14.515	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.009	-0.008	13.247	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.003	0.007	15.287	-0.092	-0.092	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.005	-0.002	18.722	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.006	-0.009	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.020	0.016	17.776	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.030	0.013	19.383	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.014	0.018	21.915	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.032	-0.023	18.535	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.080	-0.049	21.738	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.051	-0.025	24.242	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	291	CYM	-1	-0.845	-0.845	27.310	0.078	0.078	0.000	0.000	0.000	0.000

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