FMO DATABASE

FMODB ID: RY858

Calculation Name: 1N9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIC2

Base Structure: X-ray

Registration Date: 2023-09-27

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5480085.93213
FMO2-HF: Nuclear repulsion	5339442.09395
FMO2-HF: Total energy	-140643.838181
FMO2-MP2: Total energy	-141060.959271

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.
-4.688	-0.458	0.198	-1.786	-2.642	-0.001

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 : 0.067 / q_NPA : 0.037

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	VAL	0	0.041	0.018	2.960	-3.329	-0.090	0.196	-1.564	-1.872	-0.001
4	A	4	LEU	0	-0.054	-0.013	5.731	0.589	0.589	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.044	0.012	8.931	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.870	0.921	12.293	0.723	0.723	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.869	-0.935	9.591	-0.975	-0.975	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	0.023	8.900	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.882	0.918	11.095	0.898	0.898	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.041	-0.015	10.497	0.140	0.140	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.027	-0.021	6.106	-0.411	-0.411	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.016	0.000	9.483	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.015	0.002	12.333	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.015	-0.007	7.175	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.794	-0.893	6.432	-0.967	-0.967	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.005	0.004	3.759	-0.989	-0.705	0.000	-0.053	-0.230	0.000
17	A	17	GLU	-1	-0.816	-0.896	3.744	-1.009	-0.260	0.003	-0.154	-0.598	0.000
18	A	18	LEU	0	-0.014	0.005	5.095	-0.294	-0.336	-0.001	-0.015	0.058	0.000
19	A	19	LEU	0	0.031	-0.002	5.878	0.273	0.273	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.010	-0.005	9.248	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.014	0.000	12.791	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	0.008	16.546	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.031	0.032	19.211	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.022	-0.004	21.279	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.877	0.950	21.844	0.230	0.230	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.945	0.978	23.690	0.305	0.305	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.755	-0.886	24.837	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.083	-0.046	25.789	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.011	0.015	27.315	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.939	0.957	25.692	0.180	0.180	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.025	0.020	21.922	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.016	-0.015	21.108	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.014	0.019	20.488	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.006	-0.003	17.238	0.040	0.040	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.032	-0.003	18.890	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.015	0.016	12.300	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.796	0.859	16.199	0.414	0.414	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.659	-0.801	10.942	-1.301	-1.301	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.926	0.957	8.688	0.834	0.834	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.117	-0.081	12.776	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.084	0.050	14.788	0.049	0.049	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.033	-0.017	16.093	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.013	0.016	13.321	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.026	-0.030	16.800	0.058	0.058	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.000	0.001	13.607	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.008	0.003	15.794	0.095	0.095	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.026	-0.004	15.616	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.009	-0.001	17.741	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.028	-0.003	19.370	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.014	-0.001	17.240	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	LYN	0	0.040	0.012	20.835	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.012	21.048	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.047	0.032	19.604	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.024	0.018	22.849	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.027	0.014	22.673	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.807	-0.879	20.622	-0.386	-0.386	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.037	0.014	19.241	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.056	-0.017	14.596	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.045	-0.032	13.885	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.740	0.823	6.818	0.604	0.604	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.016	-0.006	9.563	0.218	0.218	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.898	0.932	5.088	0.195	0.195	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	-0.005	7.438	0.484	0.484	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.010	0.026	8.299	-0.374	-0.374	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.012	0.004	8.767	0.077	0.077	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.026	-0.012	11.484	0.129	0.129	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.872	-0.939	15.264	-0.509	-0.509	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.051	-0.062	18.144	0.094	0.094	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.024	0.009	20.995	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.877	0.938	23.494	0.343	0.343	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.001	0.022	19.995	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.007	-0.017	19.845	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.014	0.008	18.977	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.006	0.010	19.462	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.026	-0.004	14.082	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.822	-0.884	15.861	-0.502	-0.502	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.005	-0.002	9.913	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.037	-0.029	13.028	0.106	0.106	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.023	-0.018	11.612	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.772	0.862	10.722	0.789	0.789	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.789	-0.860	9.982	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.021	-0.017	11.129	-0.192	-0.192	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.849	-0.904	11.404	-0.207	-0.207	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.012	-0.020	14.007	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.012	0.009	10.139	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.021	0.005	14.851	0.060	0.060	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.022	-0.008	18.154	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.020	0.002	21.036	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.020	-0.018	23.590	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.873	-0.939	27.177	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.028	-0.020	28.045	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.003	0.009	25.523	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.054	-0.023	28.655	0.004	0.004	0.000	0.000	0.000	0.000
94	A	111	TYR	0	0.096	0.030	29.990	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.858	0.912	28.785	0.162	0.162	0.000	0.000	0.000	0.000
96	A	113	TYR	0	0.054	0.016	26.216	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.015	-0.001	23.902	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	115	THR	0	-0.004	-0.001	24.453	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.001	-0.002	24.062	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.825	0.915	20.099	0.312	0.312	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.017	0.018	20.734	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.793	-0.898	19.642	-0.502	-0.502	0.000	0.000	0.000	0.000
103	A	120	LYS	1	0.886	0.940	23.070	0.265	0.265	0.000	0.000	0.000	0.000
104	A	121	ALA	0	-0.029	0.006	25.611	0.021	0.021	0.000	0.000	0.000	0.000
105	A	122	ARG	1	0.820	0.877	16.716	0.542	0.542	0.000	0.000	0.000	0.000
106	A	123	ALA	0	0.003	0.007	23.502	0.008	0.008	0.000	0.000	0.000	0.000
107	A	124	PRO	0	0.031	0.010	24.540	0.005	0.005	0.000	0.000	0.000	0.000
108	A	125	LEU	0	-0.009	0.009	24.204	0.012	0.012	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.788	0.899	18.251	0.402	0.402	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.033	0.006	22.918	0.006	0.006	0.000	0.000	0.000	0.000
111	A	128	GLN	0	0.054	0.046	25.802	0.015	0.015	0.000	0.000	0.000	0.000
112	A	129	ALA	0	-0.004	-0.008	22.984	0.013	0.013	0.000	0.000	0.000	0.000
113	A	130	ALA	0	-0.038	-0.016	23.545	0.009	0.009	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.005	0.007	25.020	0.012	0.012	0.000	0.000	0.000	0.000
115	A	132	VAL	0	0.020	0.005	27.289	0.012	0.012	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.797	0.876	21.327	0.206	0.206	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.026	0.008	26.472	0.010	0.010	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.013	-0.005	28.796	0.008	0.008	0.000	0.000	0.000	0.000
119	A	136	ARG	1	0.792	0.875	27.564	0.074	0.074	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.799	0.879	23.988	0.121	0.121	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.034	0.012	29.699	0.008	0.008	0.000	0.000	0.000	0.000
122	A	139	LEU	0	0.021	0.018	33.043	0.007	0.007	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.817	-0.889	30.093	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	141	ARG	1	0.741	0.849	31.130	0.071	0.071	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.048	-0.031	33.855	0.003	0.003	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.929	-0.947	36.494	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.060	-0.038	36.635	0.002	0.002	0.000	0.000	0.000	0.000
128	A	145	THR	0	-0.027	-0.008	35.870	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.779	-0.864	30.786	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	147	ILE	0	-0.049	-0.028	34.826	0.007	0.007	0.000	0.000	0.000	0.000
131	A	148	PHE	0	-0.027	-0.016	30.895	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	149	THR	0	-0.061	-0.036	36.439	0.006	0.006	0.000	0.000	0.000	0.000
133	A	150	PRO	0	-0.059	-0.035	39.160	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.040	-0.006	43.289	0.001	0.001	0.000	0.000	0.000	0.000
135	A	180	GLN	0	0.008	0.004	44.750	0.000	0.000	0.000	0.000	0.000	0.000
136	A	181	LEU	0	0.034	0.016	46.771	0.001	0.001	0.000	0.000	0.000	0.000
137	A	182	TYR	0	0.011	0.007	43.331	0.003	0.003	0.000	0.000	0.000	0.000
138	A	183	LYS	1	0.872	0.925	40.560	0.045	0.045	0.000	0.000	0.000	0.000
139	A	184	GLN	0	0.036	0.022	44.090	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	ILE	0	-0.006	-0.013	46.587	0.002	0.002	0.000	0.000	0.000	0.000
141	A	186	MET	0	-0.011	0.001	41.325	0.002	0.002	0.000	0.000	0.000	0.000
142	A	187	VAL	0	-0.003	0.015	44.173	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	-0.018	-0.011	45.834	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	VAL	0	-0.102	-0.043	43.561	0.003	0.003	0.000	0.000	0.000	0.000
145	A	190	PHE	0	-0.011	-0.020	39.943	0.003	0.003	0.000	0.000	0.000	0.000
146	A	191	GLU	-1	-0.878	-0.922	42.755	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.849	0.909	40.838	0.019	0.019	0.000	0.000	0.000	0.000
148	A	193	VAL	0	0.008	0.008	39.070	0.002	0.002	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.041	-0.061	31.673	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.787	-0.863	35.401	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.014	-0.005	30.193	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	197	ALA	0	-0.001	-0.002	32.593	0.001	0.001	0.000	0.000	0.000	0.000
153	A	198	PRO	0	-0.015	-0.007	33.103	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.003	0.015	35.895	0.004	0.004	0.000	0.000	0.000	0.000
155	A	213	GLU	-1	-0.830	-0.881	35.663	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	214	TYR	0	-0.088	-0.049	36.366	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.003	-0.013	30.097	0.004	0.004	0.000	0.000	0.000	0.000
158	A	216	SER	0	-0.029	-0.040	34.623	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	217	LEU	0	-0.045	-0.022	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	218	ASP	-1	-0.761	-0.846	35.992	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	219	VAL	0	-0.003	-0.009	37.848	0.001	0.001	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.784	-0.868	40.291	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	221	MET	0	0.002	0.001	42.820	0.000	0.000	0.000	0.000	0.000	0.000
164	A	222	GLY	0	0.041	-0.001	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	223	PHE	0	-0.080	-0.037	47.925	0.000	0.000	0.000	0.000	0.000	0.000
166	A	224	ILE	0	-0.034	0.018	47.844	0.000	0.000	0.000	0.000	0.000	0.000
167	A	225	ALA	0	-0.015	-0.016	50.587	0.002	0.002	0.000	0.000	0.000	0.000
168	A	226	ASP	-1	-0.895	-0.964	52.213	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.842	-0.954	50.419	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	228	GLU	-1	-0.833	-0.893	49.170	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	229	ASP	-1	-0.780	-0.878	47.636	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	230	LEU	0	-0.065	-0.014	45.185	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	231	MET	0	-0.029	0.001	44.095	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	232	ARG	1	0.856	0.908	44.097	0.037	0.037	0.000	0.000	0.000	0.000
175	A	233	LEU	0	-0.027	0.004	39.412	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	234	GLU	-1	-0.786	-0.900	39.870	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	235	GLU	-1	-0.767	-0.870	39.191	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	236	ALA	0	0.003	0.002	38.045	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	237	LEU	0	-0.022	0.006	34.445	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	238	LEU	0	0.012	-0.014	34.399	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	239	ALA	0	-0.004	0.007	34.290	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	240	GLU	-1	-0.733	-0.840	29.807	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	241	MET	0	-0.064	-0.012	29.973	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.009	-0.015	29.506	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	243	GLU	-1	-0.842	-0.910	28.745	-0.172	-0.172	0.000	0.000	0.000	0.000
186	A	244	GLU	-1	-0.771	-0.833	23.982	-0.177	-0.177	0.000	0.000	0.000	0.000
187	A	245	ALA	0	-0.015	-0.001	24.791	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	246	LEU	0	-0.006	-0.005	25.012	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	247	ASN	0	-0.078	-0.060	23.526	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	248	THR	0	-0.085	-0.044	20.472	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	249	ALA	0	-0.065	-0.038	20.213	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.110	0.060	22.441	0.001	0.001	0.000	0.000	0.000	0.000
193	A	251	ASP	-1	-0.840	-0.895	18.275	-0.516	-0.516	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.808	-0.907	20.292	-0.400	-0.400	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.034	0.030	23.405	0.018	0.018	0.000	0.000	0.000	0.000
196	A	254	ARG	1	0.883	0.930	21.526	0.378	0.378	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.050	-0.015	21.972	0.010	0.010	0.000	0.000	0.000	0.000
198	A	256	LEU	0	-0.055	-0.048	25.822	0.010	0.010	0.000	0.000	0.000	0.000
199	A	257	GLY	0	0.014	0.011	28.785	0.009	0.009	0.000	0.000	0.000	0.000
200	A	258	ALA	0	-0.019	0.005	30.543	0.013	0.013	0.000	0.000	0.000	0.000
201	A	259	THR	0	0.001	0.003	32.363	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	260	TRP	0	0.026	0.004	29.414	0.000	0.000	0.000	0.000	0.000	0.000
203	A	261	PRO	0	-0.010	-0.002	34.550	0.004	0.004	0.000	0.000	0.000	0.000
204	A	262	SER	0	0.027	0.021	37.222	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	263	PHE	0	-0.010	-0.011	34.867	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	264	PRO	0	-0.018	0.000	36.315	0.004	0.004	0.000	0.000	0.000	0.000
207	A	265	GLN	0	-0.049	-0.041	39.489	0.000	0.000	0.000	0.000	0.000	0.000
208	A	266	ASP	-1	-0.882	-0.931	42.219	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	267	ILE	0	-0.045	0.001	41.632	0.000	0.000	0.000	0.000	0.000	0.000
210	A	268	PRO	0	0.001	0.001	45.992	0.004	0.004	0.000	0.000	0.000	0.000
211	A	269	ARG	1	0.771	0.855	46.620	0.056	0.056	0.000	0.000	0.000	0.000
212	A	270	LEU	0	-0.001	0.004	51.644	0.001	0.001	0.000	0.000	0.000	0.000
213	A	271	THR	0	0.037	0.026	54.230	0.000	0.000	0.000	0.000	0.000	0.000
214	A	272	HIS	0	0.060	0.025	55.882	0.001	0.001	0.000	0.000	0.000	0.000
215	A	273	ALA	0	0.009	-0.004	57.296	0.000	0.000	0.000	0.000	0.000	0.000
216	A	274	GLU	-1	-0.868	-0.926	58.490	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	275	ALA	0	0.053	0.024	55.588	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	276	LYS	1	0.832	0.918	57.401	0.042	0.042	0.000	0.000	0.000	0.000
219	A	277	ARG	1	0.932	0.982	60.088	0.042	0.042	0.000	0.000	0.000	0.000
220	A	278	ILE	0	0.009	0.018	56.624	0.000	0.000	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.007	-0.005	55.254	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	280	LYS	1	0.841	0.924	59.090	0.041	0.041	0.000	0.000	0.000	0.000
223	A	281	GLU	-1	-0.919	-0.971	62.794	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.875	-0.911	59.824	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	283	LEU	0	-0.038	-0.017	55.200	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	284	GLY	0	-0.020	0.011	59.206	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	285	TYR	0	0.042	0.012	56.736	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	286	PRO	0	-0.050	-0.025	60.242	0.002	0.002	0.000	0.000	0.000	0.000
229	A	287	VAL	0	-0.014	-0.002	57.853	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.012	0.017	59.383	0.002	0.002	0.000	0.000	0.000	0.000
231	A	289	GLN	0	-0.033	-0.035	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	290	ASP	-1	-0.865	-0.941	55.596	-0.044	-0.044	0.000	0.000	0.000	0.000
233	A	291	LEU	0	-0.020	-0.007	52.894	0.000	0.000	0.000	0.000	0.000	0.000
234	A	292	SER	0	0.014	0.000	52.923	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.836	-0.938	45.880	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	294	GLU	-1	-0.811	-0.870	49.510	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	295	ALA	0	-0.013	-0.006	51.874	0.000	0.000	0.000	0.000	0.000	0.000
238	A	296	GLU	-1	-0.844	-0.939	47.751	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	297	ARG	1	0.708	0.821	47.596	0.076	0.076	0.000	0.000	0.000	0.000
240	A	298	LEU	0	-0.002	0.001	49.170	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	299	LEU	0	0.000	-0.003	51.459	0.000	0.000	0.000	0.000	0.000	0.000
242	A	300	GLY	0	-0.006	-0.004	47.570	0.000	0.000	0.000	0.000	0.000	0.000
243	A	301	GLU	-1	-0.880	-0.940	48.080	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	302	TYR	0	-0.029	-0.036	49.486	0.000	0.000	0.000	0.000	0.000	0.000
245	A	303	ALA	0	-0.016	-0.006	48.427	0.001	0.001	0.000	0.000	0.000	0.000
246	A	304	LYS	1	0.802	0.881	42.599	0.101	0.101	0.000	0.000	0.000	0.000
247	A	305	GLU	-1	-0.948	-0.964	48.023	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	306	ARG	1	0.749	0.857	51.393	0.055	0.055	0.000	0.000	0.000	0.000
249	A	307	TRP	0	0.012	-0.005	49.302	0.002	0.002	0.000	0.000	0.000	0.000
250	A	308	GLY	0	0.012	0.026	47.110	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	309	SER	0	-0.037	-0.030	44.414	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	310	ASP	-1	-0.822	-0.894	40.961	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	311	TRP	0	-0.011	-0.017	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	312	LEU	0	0.027	0.025	44.087	0.002	0.002	0.000	0.000	0.000	0.000
255	A	313	PHE	0	0.039	0.028	43.796	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	314	VAL	0	-0.016	0.003	48.486	0.003	0.003	0.000	0.000	0.000	0.000
257	A	315	THR	0	0.023	-0.010	51.133	0.001	0.001	0.000	0.000	0.000	0.000
258	A	316	ARG	1	0.815	0.882	53.443	0.034	0.034	0.000	0.000	0.000	0.000
259	A	317	TYR	0	0.016	-0.014	51.300	0.001	0.001	0.000	0.000	0.000	0.000
260	A	318	PRO	0	0.010	0.000	56.764	0.002	0.002	0.000	0.000	0.000	0.000
261	A	319	ARG	1	0.956	0.978	58.605	0.025	0.025	0.000	0.000	0.000	0.000
262	A	320	SER	0	-0.007	-0.008	59.919	0.001	0.001	0.000	0.000	0.000	0.000
263	A	321	VAL	0	-0.023	0.000	56.148	0.000	0.000	0.000	0.000	0.000	0.000
264	A	322	ARG	1	0.870	0.911	50.945	0.046	0.046	0.000	0.000	0.000	0.000
265	A	323	PRO	0	0.002	0.005	51.558	0.002	0.002	0.000	0.000	0.000	0.000
266	A	324	PHE	0	0.071	0.028	54.885	0.000	0.000	0.000	0.000	0.000	0.000
267	A	325	TYR	0	0.032	0.043	49.943	0.000	0.000	0.000	0.000	0.000	0.000
268	A	326	THR	0	-0.009	-0.008	53.241	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	327	TYR	0	-0.040	-0.036	54.908	0.001	0.001	0.000	0.000	0.000	0.000
270	A	328	PRO	0	-0.036	-0.017	56.979	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	329	GLU	-1	-0.755	-0.867	59.199	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.933	-0.973	62.009	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	331	ASP	-1	-0.834	-0.872	62.996	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	332	GLY	0	-0.002	0.009	64.526	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	333	THR	0	-0.125	-0.070	59.400	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	334	THR	0	-0.011	-0.016	56.388	0.001	0.001	0.000	0.000	0.000	0.000
277	A	335	ARG	1	0.827	0.915	54.417	0.027	0.027	0.000	0.000	0.000	0.000
278	A	336	SER	0	-0.029	-0.036	51.704	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	337	PHE	0	-0.005	-0.020	45.075	0.001	0.001	0.000	0.000	0.000	0.000
280	A	338	ASP	-1	-0.744	-0.794	47.365	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	339	LEU	0	-0.040	-0.001	41.476	0.000	0.000	0.000	0.000	0.000	0.000
282	A	340	LEU	0	-0.004	-0.001	44.383	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	341	PHE	0	-0.011	-0.024	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	342	ARG	1	0.748	0.836	36.201	0.129	0.129	0.000	0.000	0.000	0.000
285	A	343	GLY	0	0.036	0.034	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	344	LEU	0	-0.044	-0.039	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	345	GLU	-1	-0.849	-0.903	43.705	-0.075	-0.075	0.000	0.000	0.000	0.000
288	A	346	ILE	0	-0.091	-0.047	39.159	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	347	THR	0	0.022	-0.022	40.510	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	348	SER	0	-0.017	-0.012	42.824	0.002	0.002	0.000	0.000	0.000	0.000
291	A	349	GLY	0	0.031	-0.008	45.114	0.000	0.000	0.000	0.000	0.000	0.000
292	A	350	GLY	0	-0.014	0.000	47.226	0.000	0.000	0.000	0.000	0.000	0.000
293	A	351	GLN	0	0.015	0.021	49.546	0.000	0.000	0.000	0.000	0.000	0.000
294	A	352	ARG	1	0.772	0.864	46.256	0.038	0.038	0.000	0.000	0.000	0.000
295	A	353	ILE	0	-0.056	-0.021	52.877	0.001	0.001	0.000	0.000	0.000	0.000
296	A	354	HIS	0	0.008	0.008	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	355	ARG	1	0.886	0.946	55.851	0.016	0.016	0.000	0.000	0.000	0.000
298	A	356	TYR	0	0.038	0.013	59.537	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	357	GLU	-1	-0.854	-0.943	61.072	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	358	GLU	-1	-0.823	-0.903	61.436	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	359	LEU	0	-0.027	0.005	56.744	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	360	LEU	0	0.037	0.009	60.494	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	361	GLU	-1	-0.880	-0.933	63.450	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	362	SER	0	-0.043	-0.043	59.449	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	363	LEU	0	-0.035	-0.003	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	364	LYS	1	0.894	0.938	62.454	0.016	0.016	0.000	0.000	0.000	0.000
307	A	365	ALA	0	-0.044	-0.018	64.592	0.000	0.000	0.000	0.000	0.000	0.000
308	A	366	LYS	1	0.798	0.896	58.550	0.030	0.030	0.000	0.000	0.000	0.000
309	A	367	GLY	0	-0.017	-0.001	64.015	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	368	MET	0	-0.091	-0.033	57.825	0.000	0.000	0.000	0.000	0.000	0.000
311	A	369	ASP	-1	-0.795	-0.908	63.537	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	370	PRO	0	-0.007	-0.017	62.624	0.000	0.000	0.000	0.000	0.000	0.000
313	A	371	GLU	-1	-0.917	-0.950	62.256	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	372	ALA	0	-0.060	-0.034	60.889	0.000	0.000	0.000	0.000	0.000	0.000
315	A	373	PHE	0	-0.017	-0.013	55.596	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	374	HIS	0	-0.001	0.001	58.093	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	375	GLY	0	-0.032	-0.029	56.037	0.001	0.001	0.000	0.000	0.000	0.000
318	A	376	TYR	0	-0.069	-0.059	51.235	0.000	0.000	0.000	0.000	0.000	0.000
319	A	377	LEU	0	0.015	-0.007	54.897	0.000	0.000	0.000	0.000	0.000	0.000
320	A	378	GLU	-1	-0.769	-0.857	56.230	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	379	VAL	0	0.043	0.017	51.377	0.001	0.001	0.000	0.000	0.000	0.000
322	A	380	PHE	0	-0.018	-0.014	52.830	0.001	0.001	0.000	0.000	0.000	0.000
323	A	381	LYS	1	0.802	0.900	56.840	0.009	0.009	0.000	0.000	0.000	0.000
324	A	382	TYR	0	-0.124	-0.061	55.621	0.002	0.002	0.000	0.000	0.000	0.000
325	A	383	GLY	0	-0.020	-0.004	55.782	0.000	0.000	0.000	0.000	0.000	0.000
326	A	384	MET	0	-0.014	0.009	50.323	0.000	0.000	0.000	0.000	0.000	0.000
327	A	385	PRO	0	0.043	0.034	50.451	0.000	0.000	0.000	0.000	0.000	0.000
328	A	386	PRO	0	0.007	-0.008	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	387	HIS	0	-0.002	0.005	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	388	GLY	0	0.043	0.007	48.218	0.000	0.000	0.000	0.000	0.000	0.000
331	A	389	GLY	0	0.037	0.038	44.870	0.001	0.001	0.000	0.000	0.000	0.000
332	A	390	PHE	0	-0.040	-0.032	39.427	0.000	0.000	0.000	0.000	0.000	0.000
333	A	391	ALA	0	0.012	0.017	40.378	0.001	0.001	0.000	0.000	0.000	0.000
334	A	392	ILE	0	0.006	0.009	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	393	GLY	0	0.043	0.016	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	394	ALA	0	-0.012	-0.004	32.297	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	395	GLU	-1	-0.752	-0.876	32.703	-0.116	-0.116	0.000	0.000	0.000	0.000
338	A	396	ARG	1	0.836	0.916	34.405	0.075	0.075	0.000	0.000	0.000	0.000
339	A	397	LEU	0	0.046	0.044	34.145	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	398	THR	0	-0.001	-0.037	30.099	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	399	GLN	0	-0.071	-0.042	32.892	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	400	LYS	1	0.862	0.944	35.159	0.096	0.096	0.000	0.000	0.000	0.000
343	A	401	LEU	0	-0.010	0.019	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	402	LEU	0	-0.039	-0.041	29.085	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	403	GLY	0	0.013	0.028	32.875	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	404	LEU	0	-0.060	-0.024	31.037	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	405	PRO	0	0.020	-0.001	35.269	0.009	0.009	0.000	0.000	0.000	0.000
348	A	406	ASN	0	0.007	-0.010	36.773	0.007	0.007	0.000	0.000	0.000	0.000
349	A	407	VAL	0	0.143	0.080	35.957	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	408	ARG	1	0.927	0.958	34.756	0.116	0.116	0.000	0.000	0.000	0.000
351	A	409	TYR	0	-0.062	-0.038	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	410	ALA	0	0.017	0.026	30.334	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	411	ARG	1	0.759	0.844	30.404	0.104	0.104	0.000	0.000	0.000	0.000
354	A	412	ALA	0	0.027	0.024	26.668	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	413	PHE	0	0.017	-0.008	25.659	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	414	PRO	0	-0.003	0.021	31.095	0.010	0.010	0.000	0.000	0.000	0.000

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