FMO DATABASE

FMODB ID: 2LNVR

Calculation Name: 2YXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL69

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	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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4073014.597664
FMO2-HF: Nuclear repulsion	3962389.789919
FMO2-HF: Total energy	-110624.807745
FMO2-MP2: Total energy	-110955.661286

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.
-6.469	-1.234	4.827	-2.349	-7.715	-0.016

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 : 0.016 / q_NPA : 0.002

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	LEU	0	0.092	0.029	2.571	-4.386	-1.732	0.881	-1.491	-2.044	-0.008
4	A	4	LYS	1	0.954	0.976	4.976	0.682	0.882	-0.001	-0.009	-0.190	0.000
5	A	5	ASP	-1	-0.925	-0.958	2.406	-2.010	-1.278	1.250	-0.513	-1.469	-0.003
6	A	6	LEU	0	-0.072	-0.025	2.814	-1.713	1.069	2.645	-1.831	-3.597	-0.004
7	A	7	GLY	0	0.059	0.035	3.627	1.281	0.148	0.052	1.495	-0.415	-0.001
8	A	8	GLU	-1	-0.850	-0.924	7.242	-0.295	-0.295	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.911	0.945	10.084	0.122	0.122	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.040	0.020	6.586	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.041	-0.021	7.499	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.057	0.015	8.798	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.012	0.014	11.367	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.904	0.955	6.923	0.671	0.671	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.045	-0.048	10.652	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.020	0.029	13.141	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.010	0.001	14.771	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.067	-0.023	12.723	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.006	0.001	17.374	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.036	-0.031	20.593	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.033	-0.015	22.343	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.001	-0.011	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.921	-0.953	26.958	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.039	-0.015	27.258	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.092	-0.036	29.250	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.012	0.007	26.926	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.001	0.027	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.031	-0.002	19.992	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.003	-0.007	19.083	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.779	-0.858	19.761	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.753	-0.917	22.483	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.011	-0.008	24.581	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.048	0.038	24.837	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.020	-0.012	25.595	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.003	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.020	0.012	31.023	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.017	-0.016	34.574	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.948	-0.982	37.052	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.012	-0.002	39.866	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.900	0.957	38.510	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.049	0.037	33.335	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.011	-0.009	33.614	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	-0.010	29.752	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.021	-0.018	26.842	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.866	0.943	21.718	0.096	0.096	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.018	-0.026	22.205	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.818	-0.896	22.040	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.038	-0.036	21.077	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.010	0.009	20.483	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.028	0.024	18.286	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.042	0.006	22.126	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.901	0.928	18.817	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.960	-0.976	18.413	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.021	23.037	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.055	-0.024	25.725	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.015	0.001	27.583	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.867	0.936	30.310	0.048	0.048	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.039	-0.032	33.417	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.077	-0.001	30.239	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.055	0.030	33.785	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.033	-0.032	32.716	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.036	0.046	33.647	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.767	-0.871	33.886	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.008	0.006	28.414	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.028	0.017	30.152	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.058	-0.023	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.928	0.941	27.141	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.021	27.707	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.028	-0.009	28.547	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.034	-0.015	31.214	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.008	0.018	26.024	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.093	0.042	26.893	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.069	-0.050	28.081	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.041	-0.022	29.217	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.753	-0.861	24.871	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.095	-0.057	28.011	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.025	30.573	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.024	0.032	29.387	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.751	0.899	27.069	0.062	0.062	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.049	-0.020	31.366	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.026	0.016	33.934	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.943	0.962	34.993	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.014	-0.006	34.001	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.040	-0.015	35.803	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.039	-0.031	35.645	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.023	0.013	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.037	-0.001	30.767	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.009	-0.013	29.524	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.026	0.042	26.823	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.033	-0.036	26.821	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.025	0.017	23.051	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.002	-0.031	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.051	0.032	27.778	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.850	-0.937	29.978	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.940	-0.950	33.110	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.100	-0.032	31.393	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.878	-0.943	34.510	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.912	-0.973	37.020	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.001	0.000	38.773	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.011	0.001	30.931	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.056	0.014	33.748	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	0.004	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.925	-0.976	36.845	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.029	-0.005	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.005	0.001	34.335	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.932	0.955	35.962	0.027	0.027	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.049	0.039	36.032	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.016	0.003	33.158	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.016	-0.026	34.909	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.892	-0.925	38.264	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.016	0.004	35.239	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.013	0.002	36.461	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.950	0.978	37.654	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.799	0.897	39.540	0.036	0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.017	-0.004	35.355	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.055	-0.018	39.887	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.034	0.000	37.669	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.028	-0.030	38.663	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.014	0.016	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.054	-0.046	35.700	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.003	0.009	36.032	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.007	-0.026	31.982	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.895	-0.940	29.177	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.077	-0.026	30.457	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.021	-0.012	27.155	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.869	0.933	28.696	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.019	0.001	25.325	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.027	-0.010	22.901	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.948	-0.976	20.116	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.014	-0.004	24.830	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.012	0.002	22.105	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.038	-0.015	23.876	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.017	0.001	22.122	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.031	0.009	24.749	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.031	0.025	26.404	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.015	0.008	27.946	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.018	0.003	29.904	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.035	0.003	32.407	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.029	0.011	34.374	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.058	0.025	34.589	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.956	-0.962	36.573	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.025	-0.026	37.815	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.029	0.008	32.251	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.028	0.001	32.072	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.016	0.001	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.816	0.925	20.728	0.079	0.079	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.909	0.949	26.763	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.024	-0.006	28.991	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.007	0.006	30.522	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.003	0.000	31.849	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.020	-0.018	34.070	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.756	-0.862	34.446	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.036	-0.029	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.000	0.013	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.057	-0.048	34.337	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.013	0.011	31.407	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.011	0.001	34.155	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.004	-0.020	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.992	-0.996	36.943	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.849	0.910	31.999	0.053	0.053	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.031	0.018	28.743	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.056	0.022	31.499	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.724	0.821	32.808	0.040	0.040	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.016	0.003	28.626	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.099	0.054	28.369	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.038	-0.009	29.389	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.000	-0.008	31.499	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.032	0.028	25.248	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.898	0.949	27.999	0.058	0.058	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.014	-0.011	29.669	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	HIS	0	0.003	-0.007	27.371	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.030	-0.011	24.687	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.959	-0.979	28.687	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.035	-0.003	31.699	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.891	0.937	33.933	0.042	0.042	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.001	0.005	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.072	0.022	34.718	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-1.003	-0.996	38.979	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.021	0.011	42.719	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.028	-0.023	39.566	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.003	-0.012	39.897	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	1.005	1.000	40.292	0.034	0.034	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.013	0.020	34.899	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.950	0.975	35.575	0.033	0.033	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.970	-0.980	36.315	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.009	-0.005	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.025	0.016	31.822	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.031	-0.032	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.121	-0.089	34.687	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.023	0.023	31.219	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.015	-0.002	33.982	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.009	0.027	33.275	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.831	0.913	35.091	0.044	0.044	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.083	0.039	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.929	-0.965	39.555	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.032	0.025	34.133	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.029	0.011	37.181	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.119	-0.053	39.843	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.024	-0.014	38.490	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.037	0.000	38.836	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.024	-0.015	38.794	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.078	-0.037	40.170	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.030	-0.007	35.656	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.815	0.901	33.201	0.038	0.038	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.016	-0.016	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.097	-0.057	29.760	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.015	0.005	23.577	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.825	-0.914	26.079	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.021	-0.008	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.034	0.016	21.894	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.888	-0.940	19.506	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.038	0.025	21.262	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.019	0.013	23.648	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.008	0.004	23.437	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.761	-0.839	17.740	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.009	-0.006	20.904	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.036	-0.030	23.258	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.003	-0.014	20.010	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.007	0.018	18.849	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	-0.005	21.009	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.011	0.001	22.847	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.840	-0.918	17.877	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.134	-0.060	21.063	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.070	-0.029	23.618	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.100	-0.048	24.829	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.050	0.037	26.020	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.030	-0.030	26.977	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.935	-0.966	29.303	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.019	0.010	30.335	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.870	-0.955	33.152	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.060	-0.035	36.324	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.063	0.020	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.059	-0.002	34.465	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.066	0.027	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.023	-0.008	36.315	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.052	0.006	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.781	-0.877	39.924	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.036	0.016	35.210	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.005	0.008	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.041	-0.008	39.690	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.042	-0.023	33.639	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.017	0.012	35.515	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.011	0.010	36.818	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.030	-0.032	37.303	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.904	-0.961	37.561	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.898	-0.951	33.247	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.003	0.000	33.106	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.032	-0.030	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.020	0.009	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.841	-0.913	27.307	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.059	-0.017	28.043	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.022	-0.021	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.061	-0.022	26.741	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.083	-0.067	22.665	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.010	0.012	25.050	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.023	-0.009	24.149	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.956	-0.991	22.748	-0.089	-0.089	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.888	-0.937	26.057	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.003	0.001	24.267	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.729	-0.848	28.782	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.050	0.019	29.513	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.014	-0.004	28.062	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.039	-0.042	30.632	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.029	0.021	30.409	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.022	-0.026	33.512	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.033	0.040	37.277	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.004	-0.031	38.992	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.937	-0.961	41.576	-0.030	-0.030	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.015	0.003	42.972	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.044	0.022	41.847	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.011	0.010	43.085	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.006	-0.005	45.828	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.046	0.025	40.138	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.851	-0.925	43.303	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.013	-0.002	44.656	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.835	0.901	44.465	0.028	0.028	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.041	0.009	42.145	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.949	0.988	44.049	0.025	0.025	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.082	-0.057	47.029	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.845	0.915	45.062	0.026	0.026	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.021	0.031	45.595	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.007	38.399	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.047	-0.021	39.626	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.030	0.009	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.016	0.001	36.642	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.970	0.994	37.373	0.032	0.032	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.009	0.002	33.971	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.041	0.017	34.764	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.841	0.945	34.352	0.039	0.039	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.069	0.053	30.456	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.041	-0.009	31.138	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.026	0.000	30.741	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.024	-0.008	28.495	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.918	-0.956	22.830	-0.074	-0.074	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.004	0.004	23.856	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.023	0.010	24.017	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.051	-0.025	26.425	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.018	0.008	29.463	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.900	0.916	31.717	0.038	0.038	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.016	0.002	33.780	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.007	0.009	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.008	-0.001	26.047	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.019	0.024	25.161	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.005	-0.011	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.806	0.885	17.210	0.073	0.073	0.000	0.000	0.000	0.000

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