FMO DATABASE

FMODB ID: 7MG8K

Calculation Name: 4DUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DUP

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KB38

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4657060.573783
FMO2-HF: Nuclear repulsion	4534492.594134
FMO2-HF: Total energy	-122567.97965
FMO2-MP2: Total energy	-122923.532955

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.
-4.228	-2.588	0.04	-0.784	-0.897	0.006

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 : -0.009 / q_NPA : 0.003

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	LEU	0	-0.020	-0.006	3.675	-3.777	-2.137	0.040	-0.784	-0.897	0.006
4	A	4	PRO	0	-0.006	-0.007	6.030	0.290	0.290	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.036	0.027	7.786	0.128	0.128	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.899	-0.952	10.279	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.077	0.001	11.974	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.772	0.862	14.316	0.190	0.190	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.026	-0.032	17.063	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.017	-0.002	20.195	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.867	-0.941	23.894	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.048	-0.033	26.200	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.860	0.933	29.968	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.010	-0.008	32.002	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.006	0.008	34.282	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.010	36.378	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.049	0.030	37.074	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.005	-0.012	33.887	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.905	-0.950	32.416	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	0.003	32.760	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.042	0.012	28.243	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.041	-0.022	25.750	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.011	0.013	20.377	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.033	21.851	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.827	0.894	14.551	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.931	0.980	17.306	0.097	0.097	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.043	0.009	14.939	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.009	0.010	10.282	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.031	-0.004	14.449	0.037	0.037	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.005	-0.012	13.734	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.019	-0.005	15.178	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.024	0.012	16.214	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.927	-0.986	18.971	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.032	-0.014	21.149	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.889	-0.935	19.555	-0.150	-0.150	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.031	0.012	16.806	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	-0.008	12.994	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	-0.011	15.183	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.825	0.910	10.120	0.663	0.663	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	-0.006	14.011	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.849	-0.917	15.498	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.025	-0.012	18.151	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.009	-0.010	20.164	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.028	0.014	23.749	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.037	-0.015	27.506	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.029	-0.049	29.902	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.994	0.994	32.937	0.046	0.046	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.050	0.007	34.068	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.732	-0.836	30.137	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.039	-0.014	32.531	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.016	-0.003	35.319	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.058	0.035	29.982	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.710	0.834	32.066	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.091	-0.054	34.043	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.011	36.640	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.075	-0.027	38.046	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.032	-0.022	37.485	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.023	0.027	35.950	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.027	-0.009	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.021	0.004	32.793	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.969	0.969	32.916	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.961	-0.982	31.153	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	0.022	28.844	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.027	0.013	23.729	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.003	-0.015	25.979	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.056	-0.023	22.741	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.020	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.066	0.017	25.386	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.025	-0.020	26.697	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.723	-0.802	26.262	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.022	-0.019	19.513	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.035	-0.026	21.654	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.037	0.012	17.617	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.821	-0.886	12.032	-0.622	-0.622	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.008	0.037	13.885	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.032	-0.021	9.808	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.013	0.005	10.165	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.033	-0.009	12.202	0.033	0.033	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.044	0.041	14.085	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.032	-0.043	15.950	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.009	-0.001	17.656	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.054	0.007	18.337	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.028	-0.025	19.270	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.017	-0.019	21.207	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.019	0.019	18.524	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.009	-0.005	14.316	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.017	-0.021	8.803	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.012	-0.007	12.219	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.855	-0.914	13.243	-0.320	-0.320	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.777	0.860	15.375	0.374	0.374	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.007	19.152	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.036	-0.030	21.403	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.059	0.021	24.043	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.023	0.002	25.640	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.030	0.008	24.367	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.034	0.018	26.091	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.003	-0.011	27.066	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.020	-0.035	23.042	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.014	0.000	21.684	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.051	-0.031	21.792	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	-0.015	18.316	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.799	-0.861	13.679	-0.255	-0.255	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.021	-0.014	9.339	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.061	-0.029	15.354	0.053	0.053	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.018	0.021	18.396	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.012	20.260	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.025	0.015	21.826	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.085	0.036	22.696	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.054	-0.025	23.913	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.054	-0.052	26.248	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.023	0.009	21.230	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	0.003	24.757	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.028	0.033	23.707	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.002	-0.023	20.832	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.014	0.032	25.727	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.893	0.914	28.016	0.102	0.102	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.072	-0.045	28.171	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.024	-0.009	27.426	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.802	-0.896	24.366	-0.137	-0.137	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.097	0.038	20.916	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.019	0.016	22.947	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.865	0.930	25.492	0.108	0.108	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.049	0.026	24.527	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.002	-0.006	23.917	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.066	-0.047	25.892	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.015	0.006	28.832	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.003	0.014	27.068	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.841	-0.929	30.412	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.070	-0.039	32.394	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.053	0.015	33.620	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.041	0.007	30.078	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.060	-0.037	35.342	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.008	0.003	37.918	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.006	-0.003	38.149	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.011	0.002	38.882	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.038	-0.018	40.778	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.019	-0.003	43.375	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.023	0.015	42.684	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.038	-0.038	38.428	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.089	-0.040	43.810	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.071	-0.040	46.330	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.009	0.019	47.401	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.052	-0.021	47.101	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.073	-0.067	48.187	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.953	-0.985	50.617	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.040	-0.022	52.493	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.849	-0.881	52.645	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.001	-0.018	53.999	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.006	-0.027	49.109	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.030	-0.007	52.007	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.006	0.006	45.389	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	HIS	1	0.823	0.891	48.046	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.026	0.013	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.067	0.023	43.756	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.029	0.004	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.028	-0.013	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.019	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.079	0.030	37.442	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.013	0.017	39.328	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.017	-0.012	38.174	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.041	-0.025	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.022	-0.010	39.441	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.053	-0.024	42.684	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.002	0.017	39.222	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.016	0.004	38.718	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.049	0.033	42.849	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.844	0.909	43.061	0.059	0.059	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.085	-0.051	43.835	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.002	-0.001	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.011	0.022	47.149	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.017	0.028	49.968	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.796	-0.883	51.685	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.049	-0.027	48.306	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.035	-0.037	51.735	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.031	0.007	48.303	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.002	0.026	49.621	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.044	-0.031	47.877	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.075	0.037	48.346	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.012	-0.009	48.533	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.120	0.054	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.067	0.057	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.829	0.907	42.692	0.038	0.038	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.037	0.005	47.444	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.807	-0.907	49.665	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.072	-0.035	44.252	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.060	-0.037	45.820	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.789	-0.891	47.194	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.826	0.913	45.393	0.038	0.038	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.033	-0.007	41.371	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.022	0.010	44.995	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.039	-0.005	48.046	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.870	0.934	50.222	0.034	0.034	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.816	0.894	53.334	0.030	0.030	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.016	-0.025	51.814	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.040	-0.020	52.441	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.050	-0.017	52.805	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.037	-0.032	49.025	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.857	0.924	51.735	0.026	0.026	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.030	-0.017	55.607	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.764	-0.839	57.191	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.822	-0.906	58.280	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.035	-0.004	55.430	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.045	0.035	57.814	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.030	-0.010	60.263	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.011	-0.010	58.546	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.051	0.028	55.862	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.948	0.992	59.933	0.022	0.022	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.054	-0.035	63.485	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.894	-0.952	59.378	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.018	-0.012	58.915	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.038	0.007	62.177	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.068	-0.054	61.777	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.012	-0.002	60.811	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.003	-0.013	54.844	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.795	-0.871	55.173	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.004	0.002	49.745	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.032	0.011	51.119	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.021	0.007	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.791	-0.934	47.806	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.022	-0.006	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.043	-0.022	45.693	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.108	0.055	48.663	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.040	-0.020	50.426	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.012	-0.001	52.668	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.038	-0.032	51.647	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.038	0.030	53.982	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.932	-0.974	55.785	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.916	0.941	57.966	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.035	0.041	52.344	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.040	0.029	56.604	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.082	-0.052	58.882	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.060	-0.037	57.714	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.024	0.013	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.056	0.037	59.132	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.829	0.876	60.461	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.790	-0.855	59.521	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.052	0.052	56.932	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	CYS	0	-0.030	-0.022	51.522	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.045	-0.010	51.498	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.046	0.015	47.144	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.062	-0.038	47.232	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.024	0.015	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.062	-0.035	42.054	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.026	0.002	43.948	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.025	-0.011	42.001	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.022	0.002	45.902	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.018	0.011	48.388	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.027	-0.012	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.031	-0.010	50.318	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.020	0.014	53.972	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.850	-0.914	56.739	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.827	0.890	60.164	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.047	0.041	58.396	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.011	-0.004	61.159	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.052	0.012	60.345	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.004	0.008	63.340	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.015	-0.001	63.143	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.026	0.018	58.893	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.010	0.015	62.044	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.051	-0.029	64.933	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.830	0.920	62.310	0.028	0.028	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.830	0.885	62.355	0.029	0.029	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.013	0.012	58.466	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.012	0.017	53.435	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.028	-0.019	53.016	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.002	-0.005	48.993	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.043	0.025	47.008	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.057	-0.027	42.461	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.040	0.007	39.809	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	MET	0	0.020	0.033	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.910	0.936	30.280	0.075	0.075	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.021	0.003	34.257	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.896	0.975	36.108	0.070	0.070	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.008	-0.045	34.653	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.018	-0.004	29.876	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.944	-0.977	31.768	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.801	-0.873	33.889	-0.070	-0.070	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.840	0.918	31.435	0.091	0.091	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.931	0.984	28.429	0.110	0.110	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.033	0.022	32.069	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.003	34.489	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.752	0.855	27.844	0.135	0.135	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.812	-0.903	31.633	-0.125	-0.125	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.749	-0.820	33.310	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.033	0.000	33.453	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.016	28.985	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.053	-0.043	32.757	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.895	-0.961	35.834	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.026	-0.025	36.063	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.004	-0.026	28.516	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.021	0.031	34.036	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.029	0.012	36.384	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.073	-0.029	32.494	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.855	-0.923	31.145	-0.130	-0.130	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.033	-0.012	34.648	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.039	-0.012	36.982	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.038	-0.016	38.071	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.021	0.014	37.745	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.010	0.009	35.198	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.005	0.007	31.688	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.022	0.015	34.750	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.028	-0.015	30.260	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.016	0.028	33.581	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.872	0.934	31.045	0.054	0.054	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.006	0.007	26.018	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.010	-0.010	27.273	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.055	0.044	22.939	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.003	0.010	19.836	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.816	-0.924	20.160	-0.081	-0.081	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.928	-0.959	23.483	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.026	0.005	25.376	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.010	-0.007	27.753	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.807	-0.916	30.390	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.018	0.008	29.513	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.019	-0.017	30.303	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.857	0.938	33.350	0.031	0.031	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.005	-0.001	34.928	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.027	-0.028	33.511	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.852	-0.928	37.090	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.951	-0.959	39.516	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.024	0.022	40.443	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.062	-0.040	40.649	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.093	-0.041	37.625	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.003	-0.014	39.164	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.041	0.035	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.778	0.882	31.210	0.097	0.097	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.022	0.012	30.793	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.033	-0.001	26.754	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.017	0.006	23.753	0.010	0.010	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.021	0.019	21.415	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.034	-0.021	15.901	0.016	0.016	0.000	0.000	0.000	0.000

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