FMO DATABASE

FMODB ID: K9NN3

Calculation Name: 2JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWK1

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4151634.560133
FMO2-HF: Nuclear repulsion	4038688.438853
FMO2-HF: Total energy	-112946.12128
FMO2-MP2: Total energy	-113280.510772

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.
-26.589	-16.589	14.662	-8.642	-16.022	-0.058

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 : -0.004 / q_NPA : 0.035

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	TYR	0	0.022	-0.001	2.721	-1.095	4.893	4.437	-3.174	-7.251	-0.020
4	A	4	THR	0	-0.002	0.008	4.616	-0.533	-0.469	-0.001	-0.011	-0.051	0.000
5	A	5	VAL	0	0.002	0.004	8.260	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.018	-0.010	10.838	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.027	0.003	14.136	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.037	0.005	16.779	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.002	0.009	16.104	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.027	-0.042	18.227	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.035	0.010	20.134	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.780	-0.886	22.565	0.162	0.162	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.027	-0.042	24.322	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.026	0.026	26.461	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.036	-0.028	29.166	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.031	0.026	30.698	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.019	-0.019	35.314	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.034	-0.012	38.878	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.902	-0.939	41.974	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.022	-0.009	39.806	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.968	0.983	42.425	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.027	0.007	42.911	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.904	-0.940	45.010	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.059	-0.029	45.673	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.048	-0.019	43.884	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.005	0.000	41.351	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.929	0.948	41.308	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.034	0.027	36.278	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.022	-0.019	38.428	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.019	0.013	33.584	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.071	-0.028	31.272	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.047	0.026	24.962	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.928	0.969	24.282	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.046	0.032	19.851	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.019	0.011	16.627	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.074	0.033	17.844	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.057	0.015	17.403	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.820	0.885	16.531	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.077	0.035	12.447	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.000	-0.002	11.609	0.202	0.202	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.009	-0.011	12.841	0.154	0.154	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.022	-0.005	10.505	0.041	0.041	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.040	0.016	7.588	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.879	0.962	9.930	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.003	-0.006	13.001	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.011	-0.010	7.603	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.853	0.929	7.325	-1.383	-1.383	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.053	-0.013	10.717	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.056	-0.034	12.805	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.891	-0.912	11.039	0.688	0.688	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.054	-0.028	6.902	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.842	-0.912	3.033	1.360	1.841	0.052	-0.101	-0.432	0.000
53	A	53	SER	0	0.011	-0.005	3.158	-0.476	0.170	1.072	-0.711	-1.008	0.000
54	A	54	THR	0	-0.046	-0.030	2.566	-6.533	-7.533	5.326	-1.362	-2.964	0.001
55	A	55	ALA	0	-0.005	-0.002	4.711	-1.422	-1.350	0.006	-0.010	-0.068	0.001
56	A	56	LEU	0	0.009	0.004	6.265	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.032	0.000	9.380	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.045	-0.009	13.047	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.021	-0.014	16.365	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.097	0.060	18.044	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.056	0.040	21.369	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.028	-0.031	22.297	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.010	-0.006	22.714	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.034	0.028	19.506	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.876	0.922	18.153	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.016	18.337	0.035	0.035	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.027	0.021	15.012	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.008	0.015	13.234	0.076	0.076	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.891	-0.949	13.951	0.329	0.329	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.105	-0.061	15.928	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.025	-0.019	10.802	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.021	0.010	11.370	0.147	0.147	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.062	-0.031	12.430	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.061	-0.019	12.630	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.032	-0.020	9.867	0.082	0.082	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.032	-0.009	7.364	0.152	0.152	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.026	0.015	2.882	-1.872	-1.037	0.312	-0.353	-0.794	-0.004
78	A	78	SER	0	0.008	-0.007	6.756	0.387	0.387	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.039	-0.023	7.324	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.005	0.007	9.503	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.023	-0.004	12.644	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.882	-0.945	15.134	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.028	-0.028	18.320	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.892	-0.936	21.223	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.904	-0.941	24.408	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.903	-0.970	23.854	0.073	0.073	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.005	-0.001	19.606	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.865	0.950	21.472	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.005	-0.020	23.697	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.021	0.008	23.762	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.019	-0.022	27.043	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.826	0.924	25.001	-0.145	-0.145	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.027	-0.020	30.382	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.899	0.939	29.939	-0.143	-0.143	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.020	-0.031	34.613	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.011	0.003	37.796	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.019	-0.018	38.102	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.820	-0.899	31.699	0.127	0.127	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.028	-0.010	34.234	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.805	-0.879	27.320	0.124	0.124	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.037	-0.027	30.747	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.022	-0.020	27.028	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.025	27.467	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	-0.003	26.800	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.007	-0.006	23.750	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.005	0.016	22.042	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.012	-0.024	24.424	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.063	-0.019	19.844	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.011	-0.019	23.104	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.044	0.002	22.269	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.044	0.027	21.559	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.023	0.000	19.202	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.044	0.012	17.171	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.903	-0.969	16.866	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.031	-0.026	15.514	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.003	0.014	11.202	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.023	0.011	12.034	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.017	0.000	13.331	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.008	-0.017	8.664	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.002	0.003	8.718	-0.339	-0.339	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.894	0.933	9.974	0.405	0.405	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.127	-0.059	8.789	0.121	0.121	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.023	0.012	5.760	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.015	-0.016	4.805	1.100	1.100	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.018	-0.017	6.625	-0.392	-0.392	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.979	-0.972	4.624	-0.409	-0.281	-0.001	-0.005	-0.122	0.000
127	A	127	ASP	-1	-0.809	-0.882	2.137	-18.580	-16.126	3.460	-2.845	-3.070	-0.036
128	A	128	ILE	0	-0.026	-0.017	4.089	2.192	2.524	-0.001	-0.070	-0.262	0.000
129	A	129	VAL	0	0.010	0.007	5.518	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.003	0.000	7.802	0.241	0.241	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.004	-0.001	10.154	0.130	0.130	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.025	0.006	12.808	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.018	-0.008	15.458	0.049	0.049	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.009	-0.002	18.553	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.024	-0.012	20.064	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.040	-0.011	20.398	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.035	-0.003	23.405	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.051	-0.006	24.517	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.026	0.005	18.814	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.001	0.008	20.917	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.055	0.018	22.365	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.857	-0.916	23.014	-0.229	-0.229	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.009	-0.003	18.320	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.010	-0.042	16.362	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.018	0.011	17.106	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.032	-0.037	18.621	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.003	0.005	12.205	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.002	-0.014	14.375	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.022	-0.017	15.874	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.011	0.001	12.586	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.023	0.012	10.383	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.030	0.000	12.722	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.077	-0.031	15.425	0.027	0.027	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.031	-0.017	10.201	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.009	0.007	10.992	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.049	-0.016	7.650	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.866	0.924	8.312	2.008	2.008	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.032	0.036	9.736	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.001	0.002	11.394	0.140	0.140	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.005	0.003	13.083	0.033	0.033	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.806	-0.887	15.817	0.076	0.076	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.005	-0.011	17.850	0.026	0.026	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.843	-0.902	20.410	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.897	0.924	23.651	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.906	-0.956	25.339	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.014	0.010	21.193	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.003	0.008	20.698	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.867	-0.956	21.775	-0.163	-0.163	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.098	-0.047	21.980	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.032	-0.002	17.581	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.023	0.014	19.923	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.012	-0.003	21.833	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.060	-0.033	17.890	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.015	0.008	17.318	-0.068	-0.068	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.016	0.019	15.565	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.002	-0.012	10.907	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.008	-0.009	13.484	0.091	0.091	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.027	0.024	16.692	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.809	0.877	19.232	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.060	0.059	21.032	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.051	0.014	24.451	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.890	0.921	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.876	-0.936	30.712	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.853	-0.922	25.778	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.007	0.009	27.982	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.811	-0.888	30.830	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.042	-0.021	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.053	-0.013	25.804	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.038	-0.022	29.801	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.084	-0.038	34.590	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.042	-0.015	36.154	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.009	0.013	37.397	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.050	-0.033	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.015	-0.024	36.554	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.018	-0.029	36.675	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.722	-0.867	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.009	-0.003	32.745	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.885	-0.916	34.380	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.007	-0.012	29.012	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.006	0.008	29.417	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.891	0.956	30.022	0.045	0.045	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.038	0.002	31.278	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.050	0.032	27.423	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.816	0.857	26.356	0.081	0.081	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.028	-0.008	27.916	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.026	-0.017	25.121	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.009	0.001	22.718	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.959	-0.978	24.610	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.787	0.887	26.706	0.143	0.143	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.017	0.007	23.076	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.044	-0.002	20.143	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.041	-0.033	14.414	0.033	0.033	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.010	0.001	17.469	0.044	0.044	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.024	-0.020	19.835	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.010	0.009	18.320	0.025	0.025	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.008	-0.004	22.033	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.021	-0.020	24.439	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.020	-0.014	26.219	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.016	0.022	28.315	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.027	-0.018	29.120	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.916	-0.957	31.470	0.040	0.040	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.034	-0.006	28.161	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.057	-0.035	24.610	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.019	-0.014	26.165	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.023	-0.018	18.314	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.061	-0.036	23.042	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.736	-0.835	20.463	-0.218	-0.218	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.887	0.941	23.045	0.196	0.196	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.963	-0.980	22.216	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.002	0.009	23.480	0.016	0.016	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.001	-0.032	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.009	0.000	22.399	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.849	0.908	26.356	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.007	25.010	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.009	-0.003	27.157	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.009	0.003	27.545	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.004	0.004	28.625	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.029	0.010	31.568	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.012	-0.005	33.557	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.902	0.952	34.212	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.040	0.019	30.184	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.115	-0.044	29.637	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.035	0.001	27.324	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.065	0.049	26.267	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.013	0.020	23.108	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.083	0.049	20.297	0.019	0.019	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.040	-0.024	19.728	0.026	0.026	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.003	0.000	20.969	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.742	-0.879	16.288	0.204	0.204	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.020	0.004	15.966	0.055	0.055	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.030	-0.015	17.194	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.037	-0.020	13.466	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.000	-0.002	12.604	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.054	0.014	12.854	0.063	0.063	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.030	0.006	14.749	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.007	-0.004	8.735	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.049	0.028	9.982	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.012	11.034	0.022	0.022	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	-0.004	9.830	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.022	-0.008	6.697	-0.072	-0.072	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.087	-0.056	8.164	0.116	0.116	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.008	-0.003	10.661	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.082	-0.027	12.798	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.028	-0.039	15.224	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.118	0.055	17.111	0.027	0.027	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.819	-0.894	18.236	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.841	0.910	19.207	-0.105	-0.105	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.021	0.026	15.221	0.041	0.041	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.058	0.007	17.017	0.030	0.030	0.000	0.000	0.000	0.000
270	A	270	GLN	0	0.002	-0.002	19.651	0.022	0.022	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.013	0.010	14.857	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.009	0.018	17.814	0.034	0.034	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.037	0.008	18.906	0.015	0.015	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.039	-0.003	21.546	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	CYS	0	-0.022	-0.003	18.058	0.025	0.025	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.002	0.009	20.457	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.057	-0.044	22.251	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.016	-0.031	22.613	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.027	-0.022	20.211	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.056	0.035	23.323	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.132	-0.059	26.572	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.849	-0.925	24.864	0.245	0.245	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-1.034	-1.013	26.852	0.168	0.168	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.921	-0.958	21.061	0.312	0.312	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.068	-0.042	16.783	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.006	0.011	20.288	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.054	0.018	19.429	0.044	0.044	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.842	0.890	15.365	-0.602	-0.602	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.916	-0.968	19.686	0.290	0.290	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.043	-0.019	23.324	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.047	0.018	18.137	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.836	-0.911	19.511	0.317	0.317	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.915	0.957	23.155	-0.221	-0.221	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.031	0.021	25.180	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.843	0.900	18.803	-0.337	-0.337	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.086	-0.033	24.733	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.065	-0.043	27.621	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.023	0.017	25.068	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.028	0.004	27.731	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.017	-0.003	23.968	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.057	-0.031	27.606	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.040	0.037	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.070	-0.030	29.243	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.815	-0.854	29.848	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.021	0.011	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.970	-0.983	26.288	-0.036	-0.036	0.000	0.000	0.000	0.000

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