FMO DATABASE

FMODB ID: MV54Z

Calculation Name: 5GMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GMO

Chain ID: A

ChEMBL ID:

UniProt ID: A3LWG4

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5057324.111413
FMO2-HF: Nuclear repulsion	4930887.349961
FMO2-HF: Total energy	-126436.761452
FMO2-MP2: Total energy	-126814.022442

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.
11.288	-3.56	-0.32	16.461	-1.292	-0.02

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 : -0.048 / q_NPA : 0.017

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	0.028	0.000	2.484	10.938	-3.965	-0.319	16.463	-1.241	-0.020
4	A	4	SER	0	0.029	0.016	5.020	0.429	0.484	-0.001	-0.002	-0.051	0.000
5	A	5	VAL	0	-0.011	-0.015	7.960	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.022	0.015	11.288	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.012	0.015	14.392	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.007	-0.017	17.647	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.007	-0.010	20.893	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.030	0.005	20.428	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.045	0.020	22.189	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.018	0.010	25.267	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.031	-0.008	25.655	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.044	0.017	24.230	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.032	0.023	22.134	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.014	-0.019	21.149	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.008	-0.011	21.606	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.034	-0.010	17.975	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.019	-0.011	17.124	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.016	0.010	16.852	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	0.009	17.331	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.032	0.020	12.676	0.031	0.031	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	-0.002	12.744	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.122	-0.063	12.936	0.028	0.028	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.892	0.939	12.285	-0.228	-0.228	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.005	0.014	9.028	0.081	0.081	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.106	-0.070	7.820	0.253	0.253	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.889	0.923	6.543	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.009	0.001	9.933	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.028	-0.010	11.903	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.026	0.005	14.571	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.000	0.006	18.164	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.019	-0.013	21.055	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.931	0.939	24.409	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.004	-0.021	27.380	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.804	-0.902	25.217	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.959	-0.959	26.324	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	LYN	0	0.012	0.010	26.836	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.020	0.010	23.326	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	-0.005	22.644	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.045	-0.030	23.542	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.018	0.014	21.586	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.841	0.932	14.915	0.061	0.061	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.917	0.968	19.331	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.064	-0.018	21.320	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.019	-0.052	17.430	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.032	0.039	15.781	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.883	-0.966	11.651	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.889	-0.920	8.769	0.200	0.200	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.009	0.021	11.549	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.036	-0.021	14.120	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.041	-0.035	16.311	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.763	-0.860	17.889	-0.191	-0.191	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.038	-0.025	20.526	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.004	0.003	22.433	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.914	0.955	25.309	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.006	29.026	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.005	25.314	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.841	-0.929	27.477	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.029	-0.007	29.803	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.948	0.959	28.578	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.063	0.026	25.850	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.050	0.000	25.617	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.016	-0.032	20.246	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.782	-0.860	20.419	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.814	-0.906	20.369	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.024	-0.017	18.905	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.020	0.007	15.653	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.859	0.919	15.359	0.110	0.110	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.777	0.888	15.997	0.123	0.123	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.749	0.848	12.273	0.346	0.346	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.051	0.036	10.788	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.831	-0.900	6.579	-0.791	-0.791	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.029	-0.005	6.875	-0.220	-0.220	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.033	0.006	6.723	0.046	0.046	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.007	0.015	9.297	0.148	0.148	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.039	0.009	11.737	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.012	-0.010	15.211	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.075	0.037	17.725	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.003	-0.008	20.661	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.050	-0.011	23.344	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.008	-0.015	25.711	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.004	-0.006	29.314	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.011	0.008	31.532	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.026	-0.017	33.982	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.053	-0.029	37.770	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.856	-0.939	41.304	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.059	0.001	43.448	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.972	-0.984	44.955	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.796	-0.892	44.694	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.008	-0.032	42.555	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.840	-0.914	41.015	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.777	0.860	40.066	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.855	-0.919	39.080	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.035	-0.021	37.230	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.052	-0.027	36.266	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.004	-0.008	36.134	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.011	0.013	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.003	0.014	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.003	0.000	30.951	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.011	-0.011	30.965	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.046	0.028	29.160	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.079	-0.037	26.256	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.874	0.928	26.034	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.017	-0.019	26.342	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.015	0.025	21.611	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.002	0.009	21.461	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.080	-0.066	22.050	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.032	-0.045	21.500	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.040	-0.019	16.518	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.776	0.879	18.043	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.889	-0.931	19.899	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.072	-0.033	17.793	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.059	-0.023	14.286	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.057	0.037	15.029	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.006	-0.009	9.910	0.127	0.127	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.069	-0.023	10.668	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.015	0.007	10.396	0.081	0.081	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.800	0.893	13.052	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.017	0.014	14.763	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.007	0.014	17.109	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.013	0.002	19.550	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.001	-0.020	22.920	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.049	-0.044	24.945	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.001	-0.018	28.403	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.076	0.040	31.427	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.028	-0.002	34.293	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.007	0.014	32.986	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.097	-0.053	31.563	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.019	-0.013	36.434	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.012	0.030	39.954	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.011	-0.010	42.809	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.870	-0.945	44.083	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.875	-0.929	42.994	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.010	0.001	38.852	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.008	-0.002	42.725	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.003	0.000	45.726	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.021	0.012	46.059	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.839	-0.926	47.674	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.018	-0.003	42.378	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.025	-0.012	40.435	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.015	0.007	37.308	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.022	-0.006	35.460	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.756	-0.866	29.888	0.055	0.055	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.036	-0.009	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.031	0.000	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.017	-0.003	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.024	-0.022	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.006	-0.007	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.034	-0.005	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.028	-0.010	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.005	-0.023	39.918	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.783	-0.879	43.083	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.066	0.054	45.742	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.045	-0.018	41.550	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.877	0.928	43.148	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.105	-0.035	45.038	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.079	0.038	45.927	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.082	0.041	43.491	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.014	-0.010	41.880	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.012	0.004	41.398	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.061	0.045	41.027	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.003	0.000	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.028	-0.010	36.746	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.018	0.003	37.178	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.038	-0.014	35.287	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.890	0.934	28.541	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.016	0.023	32.533	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.027	-0.026	33.816	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.014	0.018	30.097	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.708	-0.800	28.426	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.854	0.918	29.566	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.004	0.007	30.636	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	-0.002	25.547	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.024	-0.024	24.689	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.826	-0.892	28.057	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.009	0.000	22.774	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.001	-0.006	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.971	-0.981	25.526	0.020	0.020	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.052	-0.029	28.727	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.867	-0.916	25.667	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.789	0.905	24.712	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.006	0.022	20.014	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.027	-0.028	15.955	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.002	16.115	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.013	-0.008	16.832	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.030	-0.012	18.182	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.010	0.000	19.751	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.001	-0.007	22.120	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.009	0.004	22.685	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.038	-0.043	25.494	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.012	0.016	27.907	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.022	-0.002	30.478	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.030	-0.009	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.025	0.004	29.022	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.004	0.000	32.999	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.074	0.042	31.249	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.001	0.022	29.316	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.020	0.009	28.653	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.010	0.005	23.479	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.822	0.912	21.777	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.752	-0.852	26.379	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.886	-0.954	25.130	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.837	-0.906	26.960	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.035	0.004	30.018	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.925	0.967	33.311	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.019	-0.016	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.028	-0.014	37.777	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.003	-0.001	38.526	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.002	0.028	38.036	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.006	-0.018	36.442	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.028	0.001	32.441	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.021	0.020	34.434	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.880	-0.954	35.332	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.055	-0.016	38.106	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.004	-0.003	38.101	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.000	-0.003	39.777	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.027	-0.009	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.013	-0.002	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	-0.010	42.034	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.856	0.956	45.805	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.025	-0.002	47.885	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.055	-0.037	50.839	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.907	0.949	54.414	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.950	-0.989	56.271	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.858	-0.901	53.805	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.919	-0.962	54.992	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.066	-0.028	50.622	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.013	-0.005	47.607	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.049	0.017	49.173	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.018	-0.017	44.391	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.040	-0.047	44.471	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.006	0.010	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.022	0.017	37.555	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.009	-0.009	34.061	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.001	0.003	29.932	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.707	-0.796	29.267	0.040	0.040	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.033	0.004	26.599	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.780	0.849	24.964	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.768	-0.873	24.299	0.079	0.079	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.007	0.002	25.064	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.012	0.014	21.578	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.843	0.901	20.563	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.002	-0.003	20.774	0.016	0.016	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.004	-0.004	19.117	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.002	0.012	14.151	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.019	0.010	16.260	0.024	0.024	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.018	0.000	18.211	0.013	0.013	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.000	-0.009	11.024	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.858	-0.906	12.596	0.386	0.386	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.846	0.928	14.399	-0.138	-0.138	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.835	-0.899	16.872	0.256	0.256	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.907	-0.978	18.555	0.174	0.174	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.019	-0.003	19.543	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.801	0.889	17.128	-0.213	-0.213	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.006	0.007	20.856	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.796	-0.869	23.451	0.068	0.068	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.781	0.863	24.895	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.019	-0.014	22.774	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.008	0.005	27.202	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.023	-0.013	26.192	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.013	-0.028	30.022	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.013	0.010	33.556	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.062	0.040	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.843	0.920	38.903	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.008	0.010	39.385	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.055	0.019	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.086	0.043	45.620	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.025	-0.018	47.500	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.003	-0.026	43.885	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.010	41.587	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.038	0.013	44.611	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.794	-0.885	47.748	0.016	0.016	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.025	-0.005	41.449	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.002	-0.008	43.146	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.839	0.907	45.109	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.822	0.919	46.668	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.080	-0.052	42.474	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.042	-0.015	39.700	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.063	0.033	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.003	-0.011	44.659	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	0.000	44.668	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.010	-0.010	49.345	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.922	-0.958	51.951	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.897	0.945	51.044	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.025	0.026	47.930	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.051	0.042	51.730	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.044	-0.025	53.046	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.069	0.031	53.900	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.885	0.937	54.838	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.014	0.005	52.654	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.007	0.000	48.181	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.071	-0.030	51.974	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.866	-0.906	47.650	0.020	0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.800	-0.878	50.399	0.022	0.022	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.054	-0.047	46.097	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.068	-0.051	47.338	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.004	0.003	49.183	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.065	-0.032	45.174	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.796	0.910	45.108	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.957	-0.970	39.514	0.042	0.042	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.011	-0.024	37.004	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.013	0.001	36.449	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.801	-0.903	32.315	0.057	0.057	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.924	0.947	31.874	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.778	0.881	28.544	-0.063	-0.063	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.071	-0.003	26.951	0.009	0.009	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.850	0.922	27.195	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.889	0.955	28.096	-0.097	-0.097	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.014	0.013	22.850	0.010	0.010	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.001	0.016	23.145	0.018	0.018	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.041	-0.017	23.526	0.014	0.014	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.052	-0.032	22.808	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.825	-0.909	26.659	0.066	0.066	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.067	-0.029	28.363	0.005	0.005	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.012	-0.012	26.996	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.790	-0.870	32.064	0.037	0.037	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.020	-0.012	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.827	-0.902	37.894	0.023	0.023	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.034	-0.047	33.378	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.036	-0.039	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.024	0.017	34.518	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.007	-0.014	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.815	-0.905	32.409	0.034	0.034	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.066	-0.041	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.026	0.005	35.168	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.877	0.942	34.906	-0.030	-0.030	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.064	-0.032	29.429	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.003	0.005	34.628	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.039	-0.018	37.110	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.788	0.907	31.159	-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)