FMO DATABASE

FMODB ID: GYNL1

Calculation Name: 2J3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J3H

Chain ID: A

ChEMBL ID:

UniProt ID: Q39172

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	OptH
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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5221536.164183
FMO2-HF: Nuclear repulsion	5089027.723456
FMO2-HF: Total energy	-132508.440727
FMO2-MP2: Total energy	-132889.711667

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.
-4.071	0.19	2.425	-2.04	-4.646	-0.007

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 : -0.013 / q_NPA : -0.022

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	ALA	0	0.005	0.034	2.932	-1.075	1.827	0.119	-1.294	-1.726	-0.004
4	A	4	THR	0	0.017	0.001	4.300	0.385	0.497	0.001	-0.025	-0.088	0.000
5	A	5	ASN	0	0.005	-0.018	7.786	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.923	0.990	9.792	0.725	0.725	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.010	-0.028	13.251	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	0.014	16.102	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.043	-0.029	19.620	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.026	0.024	21.953	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.935	0.951	25.521	0.218	0.218	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.867	-0.956	27.435	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.063	-0.040	30.632	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.030	0.026	32.363	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.107	-0.054	34.926	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.064	0.038	38.489	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.055	-0.049	36.439	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.026	0.005	31.532	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	-0.010	32.379	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.875	-0.966	28.027	-0.141	-0.141	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.012	0.006	27.572	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.888	-0.925	29.779	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.027	-0.036	24.196	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.924	-0.957	23.193	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.016	0.010	18.017	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.012	17.459	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.020	-0.036	11.534	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.014	0.025	12.317	0.028	0.028	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.006	-0.015	8.144	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	0.006	6.504	0.196	0.196	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.921	-0.957	4.865	-2.742	-2.742	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.017	2.157	-0.157	0.805	2.307	-0.708	-2.562	-0.003
33	A	33	ARG	1	0.927	0.959	4.554	1.162	1.359	-0.001	-0.011	-0.185	0.000
34	A	34	VAL	0	-0.001	-0.017	6.524	0.200	0.200	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.018	-0.006	9.935	0.052	0.052	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.904	-0.940	9.851	-1.288	-1.288	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.049	-0.033	13.486	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.018	0.023	16.934	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.062	-0.034	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.048	0.004	15.769	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.006	0.019	14.226	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.034	0.027	7.073	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.048	-0.037	11.320	0.134	0.134	0.000	0.000	0.000	0.000
44	A	44	LYS	1	1.018	1.001	7.165	0.221	0.221	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.009	-0.028	9.878	0.161	0.161	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.051	-0.007	12.036	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.005	0.001	14.185	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.013	0.005	16.945	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.056	-0.033	19.921	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	CYS	0	0.005	0.031	23.678	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.838	-0.959	26.071	-0.161	-0.161	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	-0.012	28.688	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.011	0.018	26.703	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.005	0.026	24.393	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.932	0.976	29.859	0.120	0.120	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.040	-0.030	32.549	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.924	0.970	25.564	0.217	0.217	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.029	0.025	28.077	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.007	0.030	31.408	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.933	0.981	34.425	0.125	0.125	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.048	-0.036	28.262	0.007	0.007	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.007	0.017	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.002	-0.022	26.125	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.012	-0.005	25.815	0.018	0.018	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.000	-0.005	25.904	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.014	0.003	24.540	0.005	0.005	0.000	0.000	0.000	0.000
67	A	76	GLN	0	-0.059	-0.023	20.741	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.010	-0.030	17.673	0.021	0.021	0.000	0.000	0.000	0.000
69	A	78	ILE	0	0.004	0.050	20.780	0.027	0.027	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.020	-0.006	20.073	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.001	-0.005	21.792	0.029	0.029	0.000	0.000	0.000	0.000
72	A	81	TYR	0	0.013	0.014	21.940	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.029	0.000	19.258	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.016	0.016	17.447	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	SER	0	0.024	-0.005	14.068	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.930	0.974	10.775	0.077	0.077	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.028	0.004	11.454	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.027	0.028	6.277	0.170	0.170	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.852	-0.956	7.512	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.100	-0.075	10.358	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.057	0.031	14.015	0.015	0.015	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.026	-0.011	16.160	0.052	0.052	0.000	0.000	0.000	0.000
83	A	92	PRO	0	0.001	-0.014	18.979	0.007	0.007	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.866	-0.914	21.403	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.041	-0.018	17.129	0.025	0.025	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.856	0.944	15.973	0.058	0.058	0.000	0.000	0.000	0.000
87	A	96	LYS	1	0.970	0.984	10.514	0.114	0.114	0.000	0.000	0.000	0.000
88	A	97	GLY	0	-0.025	-0.027	12.398	0.054	0.054	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.809	-0.911	13.683	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.037	-0.021	15.495	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.003	0.010	17.125	0.010	0.010	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.008	0.006	18.631	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.050	0.007	21.131	0.008	0.008	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.089	-0.034	21.569	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.031	0.029	16.731	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.015	0.005	16.541	0.043	0.043	0.000	0.000	0.000	0.000
97	A	106	TRP	0	0.017	-0.012	16.987	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.766	-0.891	12.981	-0.770	-0.770	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.873	-0.930	9.142	-0.945	-0.945	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.060	-0.047	4.935	-0.226	-0.138	-0.001	-0.002	-0.085	0.000
101	A	110	SER	0	0.031	0.028	10.034	0.059	0.059	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.029	0.013	11.906	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.013	0.000	14.083	0.069	0.069	0.000	0.000	0.000	0.000
104	A	113	THR	0	0.017	0.001	17.240	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	114	PRO	0	-0.051	-0.017	18.554	0.026	0.026	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.027	-0.022	21.394	0.020	0.020	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.045	0.002	25.219	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.065	0.053	27.975	0.004	0.004	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.050	-0.016	25.387	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	HIS	0	-0.069	-0.052	20.602	0.008	0.008	0.000	0.000	0.000	0.000
111	A	120	PHE	0	0.024	0.033	23.433	0.013	0.013	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.854	0.928	20.920	0.081	0.081	0.000	0.000	0.000	0.000
113	A	122	ILE	0	-0.070	-0.033	19.912	0.012	0.012	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.035	0.009	21.978	0.009	0.009	0.000	0.000	0.000	0.000
115	A	124	HIS	0	-0.005	0.007	24.680	0.017	0.017	0.000	0.000	0.000	0.000
116	A	125	THR	0	0.024	0.004	20.470	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.865	-0.913	23.637	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.000	0.012	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.018	-0.005	23.833	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.052	0.013	17.591	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.013	-0.005	21.282	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	131	TYR	0	0.071	0.035	22.677	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.034	-0.020	22.476	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.053	-0.026	21.720	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.016	-0.034	24.401	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.020	-0.005	28.075	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.013	0.006	27.243	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.046	0.042	26.682	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	138	MET	0	0.018	0.020	27.362	0.012	0.012	0.000	0.000	0.000	0.000
130	A	139	PRO	0	-0.004	-0.019	28.789	0.008	0.008	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.033	0.027	30.886	0.007	0.007	0.000	0.000	0.000	0.000
132	A	141	MET	0	-0.005	0.011	31.852	0.008	0.008	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.013	-0.032	33.170	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.007	-0.010	35.491	0.004	0.004	0.000	0.000	0.000	0.000
135	A	144	TYR	0	-0.003	-0.003	36.545	0.004	0.004	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.037	0.018	37.593	0.004	0.004	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.062	0.021	39.273	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.024	-0.009	41.182	0.002	0.002	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.014	-0.031	40.912	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.975	-0.965	41.732	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.012	-0.001	42.856	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	CYS	0	-0.062	-0.019	44.877	0.001	0.001	0.000	0.000	0.000	0.000
143	A	152	SER	0	-0.046	-0.016	47.601	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.005	0.011	46.619	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.978	0.997	49.873	0.032	0.032	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.895	-0.975	51.973	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.032	-0.001	52.983	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.869	-0.932	51.859	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	158	THR	0	-0.018	-0.013	52.562	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.007	-0.017	46.359	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.022	-0.058	47.489	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.000	0.012	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	SER	0	0.016	0.008	43.337	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.009	-0.009	38.489	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.005	0.003	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.021	0.019	37.670	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	GLY	0	-0.009	0.003	34.412	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.007	-0.011	31.056	0.004	0.004	0.000	0.000	0.000	0.000
159	A	168	VAL	0	-0.012	0.018	32.972	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.017	-0.011	35.665	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.005	-0.001	33.098	0.007	0.007	0.000	0.000	0.000	0.000
162	A	171	LEU	0	0.015	0.031	34.348	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.032	0.004	37.478	0.004	0.004	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.022	0.016	40.690	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	GLN	0	0.025	0.005	36.472	0.007	0.007	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.037	-0.028	38.558	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	ALA	0	-0.002	0.003	42.348	0.002	0.002	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.864	0.917	44.721	0.034	0.034	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.064	-0.029	42.091	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.048	0.000	45.799	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.023	0.010	48.310	0.001	0.001	0.000	0.000	0.000	0.000
172	A	181	CYS	0	-0.079	-0.021	48.825	0.000	0.000	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.008	0.008	50.025	0.001	0.001	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.035	-0.020	45.107	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.018	0.021	48.297	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.004	-0.006	44.582	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.033	-0.003	44.443	0.001	0.001	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.003	-0.023	41.190	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.012	0.005	41.209	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	SER	0	0.013	-0.002	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.997	0.999	42.716	0.040	0.040	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.843	-0.911	39.252	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.874	0.931	35.918	0.077	0.077	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.087	-0.045	40.009	0.001	0.001	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.865	-0.930	42.777	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.023	-0.001	36.548	0.002	0.002	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.018	-0.005	40.370	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.968	0.997	42.548	0.036	0.036	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.065	-0.035	41.951	0.002	0.002	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.902	0.941	36.324	0.032	0.032	0.000	0.000	0.000	0.000
191	A	200	PHE	0	-0.055	-0.037	35.837	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.037	0.038	41.339	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	PHE	0	-0.062	-0.047	41.048	0.000	0.000	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.811	-0.892	46.213	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.872	-0.928	48.844	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	205	ALA	0	-0.076	-0.055	46.154	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	PHE	0	0.006	0.005	47.583	0.002	0.002	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.056	0.014	45.385	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.033	-0.019	41.532	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.893	0.948	43.694	0.060	0.060	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.920	-0.958	47.345	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.770	-0.892	50.144	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	212	SER	0	-0.091	-0.035	51.970	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.881	-0.937	54.255	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	214	LEU	0	0.013	-0.020	49.740	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.009	0.006	53.730	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.039	-0.004	56.412	0.001	0.001	0.000	0.000	0.000	0.000
208	A	217	ALA	0	0.023	0.034	52.879	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.004	-0.017	50.686	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.912	0.968	54.421	0.036	0.036	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.838	0.938	53.237	0.036	0.036	0.000	0.000	0.000	0.000
212	A	221	CYS	0	-0.035	-0.027	52.868	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	PHE	0	0.013	0.015	50.649	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	PRO	0	0.017	0.009	56.432	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	ASN	0	-0.035	-0.022	58.908	0.001	0.001	0.000	0.000	0.000	0.000
216	A	225	GLY	0	0.030	0.030	57.668	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	ILE	0	-0.042	-0.011	51.629	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.802	-0.891	53.565	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.002	-0.005	47.555	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	TYR	0	-0.035	-0.048	46.214	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	PHE	0	-0.009	-0.010	39.548	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-0.794	-0.906	43.769	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	232	ASN	0	0.050	0.012	38.940	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.018	0.003	40.257	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.092	0.055	42.528	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.027	0.005	45.577	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	LYS	1	1.029	1.008	48.347	0.054	0.054	0.000	0.000	0.000	0.000
228	A	237	MET	0	-0.010	0.054	46.452	0.004	0.004	0.000	0.000	0.000	0.000
229	A	238	LEU	0	0.043	0.025	48.612	0.002	0.002	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.782	-0.895	50.332	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	240	ALA	0	-0.012	0.005	52.447	0.002	0.002	0.000	0.000	0.000	0.000
232	A	241	VAL	0	0.049	0.033	49.753	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.002	0.004	53.080	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.103	-0.038	55.343	0.002	0.002	0.000	0.000	0.000	0.000
235	A	244	ASN	0	-0.121	-0.123	55.335	0.004	0.004	0.000	0.000	0.000	0.000
236	A	245	MET	0	-0.050	0.011	51.986	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.004	0.006	56.657	0.002	0.002	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.077	-0.057	58.039	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	248	HIS	0	-0.008	-0.004	58.145	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.026	0.047	54.892	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.754	0.868	50.500	0.040	0.040	0.000	0.000	0.000	0.000
242	A	251	ILE	0	0.007	-0.001	47.869	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.001	0.001	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.046	-0.044	43.233	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	CYS	0	-0.059	-0.011	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	255	GLY	0	0.039	0.009	38.681	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	256	MET	0	-0.055	-0.025	39.646	0.005	0.005	0.000	0.000	0.000	0.000
248	A	257	ILE	0	0.029	-0.016	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.131	-0.058	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	GLN	0	0.036	-0.017	41.540	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	TYR	0	-0.008	0.009	36.157	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	ASN	0	-0.002	-0.011	36.255	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.023	0.012	39.234	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.941	-0.969	42.320	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	264	ASN	0	-0.056	-0.040	43.791	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLN	0	0.024	0.008	42.880	0.004	0.004	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.871	-0.922	47.042	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	267	GLY	0	-0.028	-0.005	49.676	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.027	-0.014	50.772	0.001	0.001	0.000	0.000	0.000	0.000
260	A	269	HIS	0	-0.045	-0.026	53.686	0.002	0.002	0.000	0.000	0.000	0.000
261	A	270	ASN	0	-0.036	-0.018	56.433	0.002	0.002	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.040	0.015	53.348	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	SER	0	0.049	0.028	57.125	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	ASN	0	-0.042	-0.032	58.607	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ILE	0	0.014	0.033	55.353	0.001	0.001	0.000	0.000	0.000	0.000
266	A	275	ILE	0	-0.004	0.005	58.388	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	TYR	0	-0.029	-0.031	61.818	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.920	0.960	59.571	0.035	0.035	0.000	0.000	0.000	0.000
269	A	278	ARG	1	0.945	0.976	59.724	0.033	0.033	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.042	-0.006	54.386	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ARG	1	0.917	0.967	49.312	0.049	0.049	0.000	0.000	0.000	0.000
272	A	281	ILE	0	0.045	0.024	48.957	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	GLN	0	-0.048	-0.022	45.785	0.003	0.003	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.005	0.020	44.204	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.049	-0.035	38.635	0.002	0.002	0.000	0.000	0.000	0.000
276	A	285	VAL	0	0.092	0.044	35.748	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	286	VAL	0	0.013	0.006	32.531	0.002	0.002	0.000	0.000	0.000	0.000
278	A	287	SER	0	0.019	-0.006	32.268	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	ASP	-1	-0.933	-0.946	33.818	-0.097	-0.097	0.000	0.000	0.000	0.000
280	A	289	PHE	0	-0.021	-0.027	36.174	0.006	0.006	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.002	-0.001	29.496	0.007	0.007	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.868	-0.926	32.979	-0.083	-0.083	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.864	0.935	35.242	0.075	0.075	0.000	0.000	0.000	0.000
284	A	293	TYR	0	0.016	-0.008	27.519	0.004	0.004	0.000	0.000	0.000	0.000
285	A	294	SER	0	0.062	0.007	32.493	0.001	0.001	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.927	0.984	33.375	0.058	0.058	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.028	-0.011	31.218	0.004	0.004	0.000	0.000	0.000	0.000
288	A	297	LEU	0	0.001	-0.006	28.299	0.004	0.004	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.945	-0.977	32.787	-0.034	-0.034	0.000	0.000	0.000	0.000
290	A	299	PHE	0	-0.044	0.000	35.138	0.004	0.004	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.004	-0.013	33.182	0.004	0.004	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.032	0.014	29.250	0.002	0.002	0.000	0.000	0.000	0.000
293	A	302	PRO	0	-0.018	-0.015	33.272	0.003	0.003	0.000	0.000	0.000	0.000
294	A	303	HIS	0	-0.004	-0.005	36.346	0.004	0.004	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.020	-0.002	30.828	0.002	0.002	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.880	0.927	30.645	0.020	0.020	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.969	-0.970	33.874	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	307	GLY	0	-0.048	-0.014	35.977	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.881	0.955	37.171	0.020	0.020	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.029	-0.020	35.251	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.007	-0.008	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	TYR	0	0.030	-0.006	27.165	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.016	0.015	32.315	0.004	0.004	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.845	-0.933	25.442	-0.098	-0.098	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.906	-0.960	28.514	-0.084	-0.084	0.000	0.000	0.000	0.000
306	A	315	VAL	0	-0.014	-0.018	22.377	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.028	0.037	22.659	0.006	0.006	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.959	-0.988	19.133	-0.128	-0.128	0.000	0.000	0.000	0.000
309	A	318	GLY	0	0.003	-0.007	16.058	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	319	LEU	0	0.002	-0.025	14.375	0.020	0.020	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.941	-0.970	17.375	-0.325	-0.325	0.000	0.000	0.000	0.000
312	A	321	LYS	1	0.919	0.965	19.502	0.175	0.175	0.000	0.000	0.000	0.000
313	A	322	ALA	0	0.039	0.033	20.239	0.016	0.016	0.000	0.000	0.000	0.000
314	A	323	PRO	0	0.026	-0.006	21.667	0.012	0.012	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.885	-0.952	24.620	-0.174	-0.174	0.000	0.000	0.000	0.000
316	A	325	ALA	0	-0.036	-0.002	24.740	0.015	0.015	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.037	-0.017	25.138	0.011	0.011	0.000	0.000	0.000	0.000
318	A	327	VAL	0	0.000	0.008	27.475	0.011	0.011	0.000	0.000	0.000	0.000
319	A	328	GLY	0	-0.006	-0.018	29.920	0.011	0.011	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.018	0.006	29.273	0.010	0.010	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.038	-0.020	29.817	0.009	0.009	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.007	0.006	34.263	0.004	0.004	0.000	0.000	0.000	0.000
323	A	332	GLY	0	-0.045	-0.029	35.720	0.006	0.006	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.911	0.955	33.018	0.108	0.108	0.000	0.000	0.000	0.000
325	A	334	ASN	0	0.010	0.033	31.103	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	VAL	0	0.004	-0.002	32.183	0.006	0.006	0.000	0.000	0.000	0.000
327	A	336	GLY	0	0.035	0.031	32.511	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.793	0.889	25.930	0.131	0.131	0.000	0.000	0.000	0.000
329	A	338	GLN	0	0.044	0.026	25.466	0.007	0.007	0.000	0.000	0.000	0.000
330	A	339	VAL	0	0.001	0.022	21.552	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	340	VAL	0	0.046	0.019	18.627	0.006	0.006	0.000	0.000	0.000	0.000
332	A	341	VAL	0	-0.038	-0.032	16.058	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	342	VAL	0	-0.007	-0.001	12.548	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	343	ALA	0	-0.014	-0.026	10.864	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	344	ARG	1	0.916	0.967	12.790	0.101	0.101	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.879	-0.948	11.426	-0.056	-0.056	0.000	0.000	0.000	0.000

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