FMO DATABASE

FMODB ID: 729QK

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5071227.57341
FMO2-HF: Nuclear repulsion	4944790.102758
FMO2-HF: Total energy	-126437.470652
FMO2-MP2: Total energy	-126814.76947

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.
5.095	-1.183	-0.056	7.386	-1.052	-0.005

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 : -0.012 / q_NPA : 0.011

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	-0.017	-0.020	2.682	4.513	-1.829	-0.055	7.392	-0.995	-0.005
4	A	4	SER	0	0.025	0.017	4.469	0.480	0.544	-0.001	-0.006	-0.057	0.000
5	A	5	VAL	0	-0.006	-0.004	7.385	0.036	0.036	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.029	0.011	10.932	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.015	0.004	14.022	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.010	-0.018	17.406	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.013	0.004	20.673	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.003	0.003	19.898	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.062	0.032	21.680	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.008	0.014	24.959	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.013	-0.016	25.343	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.046	0.016	23.902	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.020	0.022	21.833	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.000	-0.015	20.736	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.000	-0.009	21.373	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.036	-0.011	17.739	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.009	-0.001	16.803	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.012	16.580	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.019	0.007	17.495	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.007	0.004	12.362	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	-0.003	12.645	0.050	0.050	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.108	-0.060	13.033	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.813	0.899	12.110	-0.357	-0.357	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.010	0.009	9.200	0.087	0.087	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.105	-0.063	7.717	0.309	0.309	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.859	0.914	6.821	-0.139	-0.139	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.013	-0.012	9.614	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	0.013	11.531	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.027	0.011	14.283	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.002	0.001	17.903	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.014	-0.012	20.864	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.906	0.921	24.084	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.005	-0.020	26.966	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.776	-0.888	24.857	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.976	-0.963	26.265	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	LYN	0	0.027	0.023	26.207	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.021	0.009	22.696	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.020	0.001	22.652	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.074	-0.042	24.097	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.028	0.008	21.123	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.811	0.891	15.560	0.099	0.099	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.905	0.957	19.767	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.064	-0.019	22.184	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.005	-0.031	17.692	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.047	0.042	15.984	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.867	-0.936	12.233	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.844	-0.895	8.915	0.152	0.152	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.013	0.011	11.667	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.062	-0.035	13.583	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.043	-0.037	15.868	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.755	-0.861	17.273	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.055	-0.022	19.962	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.010	-0.001	21.992	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.899	0.943	24.856	0.052	0.052	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.004	0.008	28.311	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.011	24.965	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.811	-0.924	27.188	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.032	-0.005	29.304	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.943	0.962	28.195	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.082	0.035	25.372	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.074	-0.017	24.929	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.013	-0.013	19.869	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.779	-0.862	19.866	-0.099	-0.099	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.819	-0.910	19.773	-0.158	-0.158	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.038	-0.018	18.584	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.017	0.009	15.033	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.843	0.895	14.896	0.098	0.098	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.804	0.900	15.715	0.133	0.133	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.749	0.860	11.919	0.349	0.349	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.046	0.028	10.115	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.812	-0.900	5.896	-0.820	-0.820	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.057	-0.017	6.165	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.030	0.006	6.206	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.013	0.005	8.779	0.153	0.153	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.037	0.007	11.491	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.006	0.003	14.907	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.067	0.036	17.559	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.002	-0.022	20.315	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.034	-0.002	23.068	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.018	-0.022	25.590	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.010	0.004	29.227	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.024	-0.003	30.958	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.019	-0.008	33.585	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.048	-0.027	37.293	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.889	-0.935	40.785	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.073	-0.049	42.109	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.961	-0.954	44.544	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.805	-0.904	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.023	-0.014	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.830	-0.894	40.636	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.771	0.849	39.701	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.844	-0.916	38.736	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.020	-0.016	36.645	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.054	-0.022	35.753	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.006	0.000	35.556	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.006	0.001	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.021	0.020	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.010	0.008	30.393	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.000	-0.004	30.501	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.051	0.029	28.293	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.081	-0.038	25.797	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.844	0.909	25.522	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.027	-0.027	25.955	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.001	0.017	20.854	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.001	0.008	21.023	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.073	-0.051	21.625	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.035	-0.043	20.810	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.023	-0.022	16.014	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.780	0.878	17.520	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.877	-0.926	19.388	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.093	-0.046	17.980	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.045	-0.008	13.716	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.064	0.039	14.357	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.010	-0.006	9.480	0.133	0.133	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.076	-0.028	10.390	0.044	0.044	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.013	0.009	10.473	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.785	0.885	12.887	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.017	0.008	14.374	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	0.016	16.956	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.001	-0.006	19.458	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.014	-0.017	22.837	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.042	-0.030	24.913	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.018	-0.028	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.034	0.015	31.247	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.011	0.002	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.015	0.014	32.517	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.095	-0.042	31.184	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.018	-0.016	35.953	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.017	0.019	39.556	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.001	-0.008	42.330	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.862	-0.942	43.870	0.021	0.021	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.833	-0.894	42.446	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.014	-0.010	38.467	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.015	0.007	42.399	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.008	0.002	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.001	0.001	45.825	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.827	-0.923	47.318	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.008	0.014	42.281	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.024	-0.014	40.515	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	0.023	37.179	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.019	-0.009	35.355	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.732	-0.863	29.884	0.077	0.077	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.037	-0.008	31.990	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.036	-0.003	34.498	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.017	-0.013	31.276	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.045	-0.028	37.001	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.014	-0.019	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.056	-0.011	40.894	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.028	-0.009	41.672	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.008	-0.038	39.746	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.781	-0.884	42.834	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.055	0.050	45.428	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.044	-0.029	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.858	0.933	43.240	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.078	-0.029	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.064	0.031	45.726	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.085	0.047	42.889	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.013	-0.009	41.273	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.002	-0.005	40.851	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.070	0.041	40.593	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.015	0.012	33.166	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.037	0.004	36.255	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.032	0.014	36.782	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.064	-0.028	34.787	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.896	0.931	28.037	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.020	0.028	32.124	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.029	-0.022	33.554	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.012	0.016	29.634	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.710	-0.804	28.208	0.052	0.052	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.844	0.916	29.370	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.004	0.004	30.536	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.010	0.000	25.345	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.033	-0.025	24.531	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.803	-0.881	27.973	0.018	0.018	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.015	0.002	22.584	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.004	-0.011	22.842	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.955	-0.974	25.392	0.049	0.049	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.050	-0.007	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.868	-0.928	25.477	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.794	0.899	24.481	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.019	0.029	19.931	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.034	-0.032	15.758	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.011	15.833	0.028	0.028	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.018	-0.002	16.767	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.019	-0.005	17.958	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.017	-0.006	19.500	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.014	-0.016	21.987	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.020	-0.001	22.617	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.033	-0.040	25.482	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.002	0.011	27.692	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.015	0.005	30.420	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.029	-0.010	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.000	0.001	28.873	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.006	0.004	32.795	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.081	0.047	31.281	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.018	0.008	29.133	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.020	0.009	28.570	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.010	0.004	23.327	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.795	0.895	22.104	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.749	-0.849	26.659	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.876	-0.953	25.454	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.812	-0.879	27.204	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.032	0.006	30.447	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.935	0.970	33.222	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.003	-0.012	35.186	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.043	0.005	37.514	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.015	-0.011	38.882	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.003	0.020	37.265	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.013	-0.016	35.986	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.047	-0.025	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.028	0.013	33.074	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.864	-0.939	35.339	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.017	0.011	38.256	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.002	-0.003	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.045	0.015	38.827	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.046	-0.021	41.816	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.033	0.010	43.973	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	-0.016	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.868	0.954	45.354	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.036	0.002	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.061	-0.055	50.613	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.907	0.953	54.097	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.909	-0.968	56.122	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.845	-0.899	53.431	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.892	-0.955	54.644	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.058	-0.022	50.723	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.037	-0.021	47.337	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.035	0.015	48.681	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.032	-0.027	44.159	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.027	-0.041	44.223	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.019	0.007	40.898	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.004	0.016	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.021	-0.015	34.051	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.017	-0.008	29.869	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.698	-0.797	29.322	0.048	0.048	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.022	0.004	26.322	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.783	0.851	24.968	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.768	-0.868	24.400	0.094	0.094	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.020	0.006	25.041	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.012	0.015	21.379	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.829	0.900	20.460	-0.090	-0.090	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.002	0.000	20.820	0.020	0.020	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.012	0.003	19.281	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.009	0.008	14.461	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.002	0.004	16.440	0.033	0.033	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.006	-0.004	18.385	0.019	0.019	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.009	-0.004	11.020	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.781	-0.870	12.911	0.457	0.457	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.814	0.913	14.487	-0.174	-0.174	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.811	-0.890	17.167	0.312	0.312	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.855	-0.944	18.455	0.225	0.225	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.001	0.005	19.611	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.764	0.875	17.334	-0.290	-0.290	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.021	0.018	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.812	-0.886	23.350	0.093	0.093	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.791	0.865	24.819	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.001	-0.007	22.572	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.016	0.013	26.964	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.022	-0.009	26.217	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.009	-0.023	29.926	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.042	0.029	33.459	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.028	0.011	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.872	0.938	39.093	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.008	0.018	39.191	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.049	0.017	43.289	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.085	0.040	45.542	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.014	0.005	47.164	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.013	-0.022	43.983	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.041	-0.017	41.569	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.015	0.006	44.641	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.772	-0.874	47.786	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.009	0.028	41.283	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.010	-0.002	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.816	0.888	45.240	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.769	0.881	46.721	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.082	-0.053	42.482	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.034	-0.015	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.055	0.023	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.013	-0.010	44.669	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.018	0.013	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.018	-0.009	49.773	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.912	-0.954	52.078	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.862	0.922	50.520	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.008	0.030	47.761	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.039	0.040	51.343	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.034	-0.026	52.917	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.040	0.017	54.079	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.887	0.930	54.562	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.009	0.004	52.850	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.005	-0.001	47.679	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.042	-0.025	52.043	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.854	-0.908	47.884	0.024	0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.793	-0.862	49.330	0.029	0.029	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.040	-0.042	46.111	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.091	-0.068	47.545	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.005	0.002	49.297	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.075	-0.032	45.170	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.792	0.893	44.912	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.888	-0.934	39.427	0.057	0.057	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.001	-0.012	37.235	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.037	-0.031	35.360	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.784	-0.877	31.873	0.076	0.076	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.893	0.935	31.673	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.773	0.883	28.844	-0.090	-0.090	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.039	-0.007	26.962	0.012	0.012	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.836	0.912	27.236	-0.073	-0.073	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.906	0.960	28.035	-0.120	-0.120	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.004	0.005	22.945	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.011	-0.004	23.387	0.020	0.020	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.037	-0.013	23.476	0.015	0.015	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.039	-0.029	22.682	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.819	-0.897	26.710	0.078	0.078	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.078	-0.057	28.377	0.007	0.007	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.015	-0.012	27.035	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.797	-0.877	32.104	0.044	0.044	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.027	-0.001	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.828	-0.903	37.993	0.026	0.026	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.040	-0.061	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.041	-0.039	32.779	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.044	0.030	34.675	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.005	-0.002	37.768	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.809	-0.895	32.507	0.038	0.038	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.054	-0.042	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.009	0.003	35.117	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.854	0.917	34.974	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.055	-0.026	29.299	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.020	0.001	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.020	-0.009	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.773	0.893	31.007	-0.015	-0.015	0.000	0.000	0.000	0.000

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