FMO DATABASE

FMODB ID: 5JQJZ

Calculation Name: 1NA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NA6

Chain ID: A

ChEMBL ID:

UniProt ID: P14633

Base Structure: X-ray

Registration Date: 2023-09-23

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	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6155449.412377
FMO2-HF: Nuclear repulsion	6006973.259882
FMO2-HF: Total energy	-148476.152495
FMO2-MP2: Total energy	-148914.63079

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-0.176	1.982	0.035	-0.761	-1.434	0

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.003

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].
3	A	6	PHE	0	0.052	0.025	3.400	-1.521	-0.083	-0.001	-0.624	-0.814
4	A	7	HIS	0	0.005	0.012	3.259	0.368	0.845	0.037	-0.110	-0.404
5	A	8	ASN	0	-0.005	-0.019	4.353	0.622	0.865	-0.001	-0.027	-0.216
6	A	9	TRP	0	0.008	0.006	6.620	0.525	0.525	0.000	0.000	0.000
7	A	10	LEU	0	0.006	-0.001	8.277	0.299	0.299	0.000	0.000	0.000
8	A	11	LEU	0	-0.022	-0.006	9.208	0.203	0.203	0.000	0.000	0.000
9	A	12	GLU	-1	-0.829	-0.918	10.701	-0.431	-0.431	0.000	0.000	0.000
10	A	13	ILE	0	-0.038	-0.024	12.587	0.123	0.123	0.000	0.000	0.000
11	A	14	ALA	0	-0.049	-0.029	13.765	0.073	0.073	0.000	0.000	0.000
12	A	15	CYS	0	-0.090	-0.045	14.531	0.065	0.065	0.000	0.000	0.000
13	A	16	GLU	-1	-0.937	-0.952	17.030	-0.258	-0.258	0.000	0.000	0.000
14	A	17	ASN	0	-0.038	-0.034	18.977	-0.007	-0.007	0.000	0.000	0.000
15	A	18	TYR	0	0.016	0.009	15.790	0.037	0.037	0.000	0.000	0.000
16	A	19	PHE	0	-0.036	-0.014	20.753	0.004	0.004	0.000	0.000	0.000
17	A	20	VAL	0	0.014	-0.003	16.444	-0.010	-0.010	0.000	0.000	0.000
18	A	21	TYR	0	-0.024	-0.056	19.542	0.025	0.025	0.000	0.000	0.000
19	A	22	ILE	0	0.028	0.020	16.052	-0.014	-0.014	0.000	0.000	0.000
20	A	23	LYS	1	0.777	0.872	18.812	0.127	0.127	0.000	0.000	0.000
21	A	24	ARG	1	0.784	0.861	15.610	0.156	0.156	0.000	0.000	0.000
22	A	25	LEU	0	-0.002	0.013	18.487	0.011	0.011	0.000	0.000	0.000
23	A	26	SER	0	-0.051	-0.042	21.229	0.010	0.010	0.000	0.000	0.000
24	A	27	ALA	0	0.023	-0.002	24.628	0.001	0.001	0.000	0.000	0.000
25	A	28	ASN	0	-0.065	-0.034	26.472	0.004	0.004	0.000	0.000	0.000
26	A	29	ASP	-1	-0.777	-0.876	23.607	-0.090	-0.090	0.000	0.000	0.000
27	A	30	THR	0	0.011	0.006	22.076	-0.001	-0.001	0.000	0.000	0.000
28	A	31	GLY	0	-0.030	-0.001	24.403	0.005	0.005	0.000	0.000	0.000
29	A	32	ALA	0	-0.026	-0.006	26.201	0.005	0.005	0.000	0.000	0.000
30	A	33	THR	0	-0.027	-0.034	28.227	0.002	0.002	0.000	0.000	0.000
31	A	34	GLY	0	0.010	0.017	31.624	-0.002	-0.002	0.000	0.000	0.000
32	A	35	GLY	0	0.002	-0.002	33.342	0.003	0.003	0.000	0.000	0.000
33	A	36	HIS	0	-0.041	-0.017	33.243	-0.002	-0.002	0.000	0.000	0.000
34	A	37	GLN	0	0.057	0.024	28.241	-0.002	-0.002	0.000	0.000	0.000
35	A	38	VAL	0	-0.043	-0.017	29.252	-0.002	-0.002	0.000	0.000	0.000
36	A	39	GLY	0	0.077	0.050	26.062	-0.003	-0.003	0.000	0.000	0.000
37	A	40	LEU	0	-0.001	0.014	20.689	0.003	0.003	0.000	0.000	0.000
38	A	41	TYR	0	-0.021	-0.003	24.781	0.001	0.001	0.000	0.000	0.000
39	A	42	ILE	0	0.031	0.026	24.146	-0.010	-0.010	0.000	0.000	0.000
40	A	43	PRO	0	-0.011	0.009	27.063	0.008	0.008	0.000	0.000	0.000
41	A	44	SER	0	0.092	0.049	30.045	-0.002	-0.002	0.000	0.000	0.000
42	A	45	GLY	0	-0.019	-0.006	32.722	0.000	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.013	0.005	26.072	0.000	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.046	0.018	28.280	-0.002	-0.002	0.000	0.000	0.000
45	A	48	GLU	-1	-0.854	-0.927	30.011	-0.065	-0.065	0.000	0.000	0.000
46	A	49	LYS	1	0.851	0.922	30.552	0.096	0.096	0.000	0.000	0.000
47	A	50	LEU	0	0.023	0.033	25.460	-0.001	-0.001	0.000	0.000	0.000
48	A	51	PHE	0	-0.002	-0.007	26.590	-0.001	-0.001	0.000	0.000	0.000
49	A	52	PRO	0	0.063	0.034	32.080	0.006	0.006	0.000	0.000	0.000
50	A	53	SER	0	-0.035	-0.042	34.862	0.006	0.006	0.000	0.000	0.000
51	A	54	ILE	0	-0.039	-0.018	33.695	0.005	0.005	0.000	0.000	0.000
52	A	55	ASN	0	-0.024	-0.013	37.222	0.005	0.005	0.000	0.000	0.000
53	A	56	HIS	0	-0.016	0.003	38.970	0.003	0.003	0.000	0.000	0.000
54	A	57	THR	0	0.014	0.005	42.657	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.855	0.906	42.633	0.046	0.046	0.000	0.000	0.000
56	A	59	GLU	-1	-0.803	-0.882	42.709	-0.041	-0.041	0.000	0.000	0.000
57	A	60	LEU	0	-0.012	-0.007	43.847	-0.002	-0.002	0.000	0.000	0.000
58	A	61	ASN	0	-0.049	-0.035	39.559	0.000	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.029	0.048	39.258	0.000	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.018	-0.039	34.368	-0.002	-0.002	0.000	0.000	0.000
61	A	64	VAL	0	0.019	0.018	31.811	0.003	0.003	0.000	0.000	0.000
62	A	65	PHE	0	-0.040	-0.039	30.095	0.000	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.025	-0.005	24.366	-0.001	-0.001	0.000	0.000	0.000
64	A	67	THR	0	0.006	0.001	22.316	0.003	0.003	0.000	0.000	0.000
65	A	68	ALA	0	-0.056	-0.038	20.992	-0.015	-0.015	0.000	0.000	0.000
66	A	69	HIS	0	0.038	0.037	13.469	0.028	0.028	0.000	0.000	0.000
67	A	70	VAL	0	-0.066	-0.039	14.286	-0.027	-0.027	0.000	0.000	0.000
68	A	71	SER	0	0.012	-0.011	10.965	0.022	0.022	0.000	0.000	0.000
69	A	72	SER	0	-0.035	-0.026	9.272	0.001	0.001	0.000	0.000	0.000
70	A	73	HIS	0	-0.023	0.001	10.075	0.105	0.105	0.000	0.000	0.000
71	A	74	ASP	-1	-0.913	-0.945	12.530	0.006	0.006	0.000	0.000	0.000
72	A	75	CYS	0	-0.065	-0.045	14.401	0.000	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.011	0.005	17.515	-0.014	-0.014	0.000	0.000	0.000
74	A	77	ASP	-1	-0.853	-0.934	19.805	-0.118	-0.118	0.000	0.000	0.000
75	A	78	SER	0	-0.063	-0.030	21.214	0.009	0.009	0.000	0.000	0.000
76	A	79	GLU	-1	-0.851	-0.912	23.824	-0.088	-0.088	0.000	0.000	0.000
77	A	80	ALA	0	0.038	0.034	24.829	0.009	0.009	0.000	0.000	0.000
78	A	81	ARG	1	0.903	0.939	26.828	0.054	0.054	0.000	0.000	0.000
79	A	82	ALA	0	0.052	0.051	29.561	0.000	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.037	-0.043	30.823	0.005	0.005	0.000	0.000	0.000
81	A	84	TYR	0	0.010	0.006	34.308	-0.003	-0.003	0.000	0.000	0.000
82	A	85	TYR	0	-0.028	-0.030	33.858	0.005	0.005	0.000	0.000	0.000
83	A	86	ASN	0	0.038	-0.015	38.867	0.000	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.019	-0.026	42.096	0.001	0.001	0.000	0.000	0.000
85	A	88	ALA	0	-0.033	0.002	44.528	0.002	0.002	0.000	0.000	0.000
86	A	89	HIS	0	-0.021	-0.009	44.151	0.003	0.003	0.000	0.000	0.000
87	A	90	PHE	0	-0.026	-0.014	45.477	0.001	0.001	0.000	0.000	0.000
88	A	91	GLY	0	0.009	0.020	49.243	0.001	0.001	0.000	0.000	0.000
89	A	92	LYS	1	0.904	0.936	46.199	0.030	0.030	0.000	0.000	0.000
90	A	93	THR	0	0.043	0.009	44.295	0.000	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.813	0.923	36.955	0.045	0.045	0.000	0.000	0.000
92	A	95	ASN	0	0.078	0.041	40.696	0.002	0.002	0.000	0.000	0.000
93	A	96	GLU	-1	-0.788	-0.842	35.824	-0.057	-0.057	0.000	0.000	0.000
94	A	97	LYS	1	0.820	0.902	33.614	0.064	0.064	0.000	0.000	0.000
95	A	98	ARG	1	0.833	0.889	30.700	0.058	0.058	0.000	0.000	0.000
96	A	99	ILE	0	0.046	0.023	25.552	0.001	0.001	0.000	0.000	0.000
97	A	100	THR	0	-0.049	-0.030	27.964	0.004	0.004	0.000	0.000	0.000
98	A	101	ARG	1	0.812	0.884	28.133	0.053	0.053	0.000	0.000	0.000
99	A	102	TRP	0	0.116	0.060	22.308	-0.001	-0.001	0.000	0.000	0.000
100	A	103	GLY	0	0.032	0.041	23.310	-0.001	-0.001	0.000	0.000	0.000
101	A	104	ARG	1	0.788	0.857	23.387	0.022	0.022	0.000	0.000	0.000
102	A	105	GLY	0	-0.001	-0.001	22.540	0.004	0.004	0.000	0.000	0.000
103	A	106	SER	0	0.047	0.040	19.724	0.002	0.002	0.000	0.000	0.000
104	A	107	PRO	0	0.054	0.022	15.324	0.001	0.001	0.000	0.000	0.000
105	A	108	LEU	0	0.007	0.002	17.950	-0.001	-0.001	0.000	0.000	0.000
106	A	109	GLN	0	-0.059	-0.034	20.125	-0.004	-0.004	0.000	0.000	0.000
107	A	110	ASP	-1	-0.807	-0.898	19.982	-0.008	-0.008	0.000	0.000	0.000
108	A	111	PRO	0	0.019	0.026	21.296	-0.006	-0.006	0.000	0.000	0.000
109	A	112	GLU	-1	-0.755	-0.848	20.486	-0.025	-0.025	0.000	0.000	0.000
110	A	113	ASN	0	0.016	0.014	16.685	0.002	0.002	0.000	0.000	0.000
111	A	114	THR	0	-0.066	-0.047	18.781	-0.015	-0.015	0.000	0.000	0.000
112	A	115	GLY	0	-0.012	-0.009	20.428	0.006	0.006	0.000	0.000	0.000
113	A	116	ALA	0	0.005	0.016	15.047	-0.010	-0.010	0.000	0.000	0.000
114	A	117	LEU	0	-0.018	-0.004	13.398	0.009	0.009	0.000	0.000	0.000
115	A	118	THR	0	-0.052	-0.036	14.139	-0.003	-0.003	0.000	0.000	0.000
116	A	119	LEU	0	-0.001	-0.010	12.004	-0.005	-0.005	0.000	0.000	0.000
117	A	120	LEU	0	-0.021	-0.010	15.762	0.010	0.010	0.000	0.000	0.000
118	A	121	ALA	0	0.031	0.017	16.134	0.010	0.010	0.000	0.000	0.000
119	A	122	PHE	0	-0.003	-0.022	18.066	0.011	0.011	0.000	0.000	0.000
120	A	123	LYS	1	0.873	0.930	21.132	0.161	0.161	0.000	0.000	0.000
121	A	124	LEU	0	-0.042	-0.021	22.328	0.021	0.021	0.000	0.000	0.000
122	A	125	ASP	-1	-0.756	-0.859	25.513	-0.102	-0.102	0.000	0.000	0.000
123	A	126	GLU	-1	-0.903	-0.950	26.707	-0.132	-0.132	0.000	0.000	0.000
124	A	127	GLN	0	-0.121	-0.073	29.989	0.012	0.012	0.000	0.000	0.000
125	A	128	GLY	0	-0.041	-0.008	32.151	0.006	0.006	0.000	0.000	0.000
126	A	129	GLY	0	-0.068	-0.031	32.406	0.005	0.005	0.000	0.000	0.000
127	A	130	ASP	-1	-0.832	-0.899	31.041	-0.084	-0.084	0.000	0.000	0.000
128	A	131	CYS	0	-0.046	0.002	24.576	-0.002	-0.002	0.000	0.000	0.000
129	A	132	LYS	1	0.831	0.884	26.288	0.101	0.101	0.000	0.000	0.000
130	A	133	GLU	-1	-0.780	-0.869	21.621	-0.149	-0.149	0.000	0.000	0.000
131	A	134	VAL	0	-0.037	-0.026	19.585	-0.006	-0.006	0.000	0.000	0.000
132	A	135	ASN	0	0.053	0.057	13.965	0.017	0.017	0.000	0.000	0.000
133	A	136	ILE	0	-0.031	-0.013	15.656	-0.017	-0.017	0.000	0.000	0.000
134	A	137	TRP	0	0.065	0.014	6.516	-0.094	-0.094	0.000	0.000	0.000
135	A	138	VAL	0	-0.034	-0.022	12.525	0.002	0.002	0.000	0.000	0.000
136	A	139	CYS	0	-0.057	-0.020	10.272	0.003	0.003	0.000	0.000	0.000
137	A	140	ALA	0	-0.004	0.003	9.809	0.020	0.020	0.000	0.000	0.000
138	A	141	SER	0	-0.088	-0.062	8.334	0.000	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.027	-0.014	10.617	-0.045	-0.045	0.000	0.000	0.000
140	A	143	ASP	-1	-0.852	-0.916	7.577	-0.159	-0.159	0.000	0.000	0.000
141	A	144	GLU	-1	-0.787	-0.863	5.946	-0.335	-0.335	0.000	0.000	0.000
142	A	145	GLU	-1	-0.744	-0.852	7.444	-0.241	-0.241	0.000	0.000	0.000
143	A	146	ASP	-1	-0.859	-0.925	10.148	-0.226	-0.226	0.000	0.000	0.000
144	A	147	VAL	0	-0.049	-0.005	5.565	0.028	0.028	0.000	0.000	0.000
145	A	148	ILE	0	0.004	0.005	8.974	0.047	0.047	0.000	0.000	0.000
146	A	149	GLU	-1	-0.802	-0.902	11.411	-0.145	-0.145	0.000	0.000	0.000
147	A	150	THR	0	-0.027	-0.014	12.249	0.070	0.070	0.000	0.000	0.000
148	A	151	ALA	0	-0.045	-0.013	12.457	0.043	0.043	0.000	0.000	0.000
149	A	152	ILE	0	-0.006	-0.015	14.448	0.042	0.042	0.000	0.000	0.000
150	A	153	GLY	0	-0.006	0.003	16.824	0.037	0.037	0.000	0.000	0.000
151	A	154	GLU	-1	-0.853	-0.916	17.573	-0.121	-0.121	0.000	0.000	0.000
152	A	155	VAL	0	-0.015	-0.002	17.067	0.011	0.011	0.000	0.000	0.000
153	A	156	ILE	0	-0.011	-0.015	19.470	0.009	0.009	0.000	0.000	0.000
154	A	157	PRO	0	0.008	0.002	22.254	-0.004	-0.004	0.000	0.000	0.000
155	A	158	GLY	0	-0.054	-0.017	23.673	0.006	0.006	0.000	0.000	0.000
156	A	159	ALA	0	-0.053	-0.016	23.322	0.003	0.003	0.000	0.000	0.000
157	A	160	LEU	0	-0.051	-0.036	23.227	-0.004	-0.004	0.000	0.000	0.000
158	A	161	ILE	0	0.022	0.017	19.674	0.006	0.006	0.000	0.000	0.000
159	A	162	SER	0	-0.066	-0.043	21.323	-0.006	-0.006	0.000	0.000	0.000
160	A	163	GLY	0	0.037	0.022	22.510	0.017	0.017	0.000	0.000	0.000
161	A	164	PRO	0	0.029	0.012	22.192	-0.015	-0.015	0.000	0.000	0.000
162	A	165	ALA	0	0.060	0.032	17.306	0.000	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.050	0.028	18.062	-0.023	-0.023	0.000	0.000	0.000
164	A	167	GLN	0	-0.107	-0.055	19.138	0.025	0.025	0.000	0.000	0.000
165	A	168	ILE	0	-0.058	-0.020	17.852	0.011	0.011	0.000	0.000	0.000
166	A	169	LEU	0	-0.010	0.004	13.229	-0.012	-0.012	0.000	0.000	0.000
167	A	170	GLY	0	0.049	0.013	14.913	0.023	0.023	0.000	0.000	0.000
168	A	171	GLY	0	-0.020	-0.003	14.922	0.001	0.001	0.000	0.000	0.000
169	A	172	LEU	0	-0.038	-0.004	15.733	0.031	0.031	0.000	0.000	0.000
170	A	173	SER	0	-0.005	-0.007	19.386	-0.007	-0.007	0.000	0.000	0.000
171	A	174	LEU	0	0.002	0.009	21.081	0.025	0.025	0.000	0.000	0.000
172	A	175	GLN	0	0.039	0.013	22.692	-0.004	-0.004	0.000	0.000	0.000
173	A	176	GLN	0	-0.008	-0.020	24.493	-0.004	-0.004	0.000	0.000	0.000
174	A	177	ALA	0	-0.001	0.024	27.882	0.005	0.005	0.000	0.000	0.000
175	A	178	PRO	0	-0.009	-0.002	30.815	-0.001	-0.001	0.000	0.000	0.000
176	A	179	VAL	0	0.039	0.023	34.185	0.000	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.036	-0.025	35.974	0.004	0.004	0.000	0.000	0.000
178	A	181	HIS	0	-0.035	-0.046	38.870	0.003	0.003	0.000	0.000	0.000
179	A	182	LYS	1	0.866	0.929	41.815	0.049	0.049	0.000	0.000	0.000
180	A	183	TYR	0	-0.081	-0.051	38.652	0.003	0.003	0.000	0.000	0.000
181	A	184	ILE	0	0.046	0.030	43.515	-0.001	-0.001	0.000	0.000	0.000
182	A	185	LEU	0	-0.015	-0.003	40.014	0.000	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.042	0.025	42.954	0.001	0.001	0.000	0.000	0.000
184	A	187	GLU	-1	-0.859	-0.934	44.591	-0.027	-0.027	0.000	0.000	0.000
185	A	188	ASP	-1	-0.828	-0.910	43.988	-0.028	-0.028	0.000	0.000	0.000
186	A	189	TRP	0	0.015	0.003	39.632	-0.002	-0.002	0.000	0.000	0.000
187	A	190	HIS	0	-0.053	-0.020	40.168	-0.004	-0.004	0.000	0.000	0.000
188	A	191	LEU	0	-0.065	-0.024	41.554	0.000	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.724	0.824	39.283	0.029	0.029	0.000	0.000	0.000
190	A	193	PHE	0	0.017	0.001	32.455	-0.001	-0.001	0.000	0.000	0.000
191	A	194	PRO	0	0.009	0.029	36.386	0.002	0.002	0.000	0.000	0.000
192	A	195	SER	0	0.002	0.001	34.024	-0.003	-0.003	0.000	0.000	0.000
193	A	196	GLY	0	0.053	0.008	31.752	0.000	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.027	-0.005	32.785	0.000	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.791	-0.854	35.120	-0.029	-0.029	0.000	0.000	0.000
196	A	199	ILE	0	0.009	0.006	33.548	0.001	0.001	0.000	0.000	0.000
197	A	200	ILE	0	-0.030	-0.007	32.071	0.001	0.001	0.000	0.000	0.000
198	A	201	GLN	0	0.000	0.004	36.574	0.001	0.001	0.000	0.000	0.000
199	A	202	TYR	0	-0.013	-0.014	39.985	0.002	0.002	0.000	0.000	0.000
200	A	203	ALA	0	0.030	0.007	38.260	0.001	0.001	0.000	0.000	0.000
201	A	204	ALA	0	-0.033	-0.043	39.786	0.001	0.001	0.000	0.000	0.000
202	A	205	SER	0	-0.056	-0.024	41.434	0.002	0.002	0.000	0.000	0.000
203	A	206	HIS	0	-0.085	-0.038	43.992	0.003	0.003	0.000	0.000	0.000
204	A	207	TYR	0	-0.036	-0.025	42.098	0.000	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.072	-0.014	39.335	0.001	0.001	0.000	0.000	0.000
206	A	209	LYS	1	0.819	0.926	41.509	0.034	0.034	0.000	0.000	0.000
207	A	210	ASN	0	0.061	0.039	43.662	0.000	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.044	-0.045	43.508	-0.002	-0.002	0.000	0.000	0.000
209	A	212	LEU	0	-0.031	0.007	45.710	0.001	0.001	0.000	0.000	0.000
210	A	213	ASP	-1	-0.803	-0.894	41.897	-0.028	-0.028	0.000	0.000	0.000
211	A	214	PRO	0	0.037	-0.001	40.378	-0.002	-0.002	0.000	0.000	0.000
212	A	215	ASP	-1	-0.765	-0.860	37.559	-0.033	-0.033	0.000	0.000	0.000
213	A	216	GLU	-1	-0.840	-0.929	37.436	-0.034	-0.034	0.000	0.000	0.000
214	A	217	GLN	0	-0.024	-0.022	38.830	-0.002	-0.002	0.000	0.000	0.000
215	A	218	LEU	0	0.024	0.021	32.990	-0.002	-0.002	0.000	0.000	0.000
216	A	219	LEU	0	-0.017	-0.019	32.535	-0.004	-0.004	0.000	0.000	0.000
217	A	220	ASP	-1	-0.853	-0.918	35.002	-0.046	-0.046	0.000	0.000	0.000
218	A	221	ARG	1	0.877	0.905	36.254	0.030	0.030	0.000	0.000	0.000
219	A	222	ARG	1	0.938	0.987	26.048	0.071	0.071	0.000	0.000	0.000
220	A	223	ARG	1	0.861	0.922	32.369	0.047	0.047	0.000	0.000	0.000
221	A	224	VAL	0	0.022	0.013	34.080	-0.002	-0.002	0.000	0.000	0.000
222	A	225	GLU	-1	-0.783	-0.871	30.329	-0.062	-0.062	0.000	0.000	0.000
223	A	226	TYR	0	-0.067	-0.047	26.770	-0.004	-0.004	0.000	0.000	0.000
224	A	227	ASP	-1	-0.767	-0.861	32.003	-0.060	-0.060	0.000	0.000	0.000
225	A	228	ILE	0	-0.029	-0.006	35.074	0.000	0.000	0.000	0.000	0.000
226	A	229	PHE	0	0.009	0.002	28.319	0.000	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.016	-0.016	29.817	-0.001	-0.001	0.000	0.000	0.000
228	A	231	LEU	0	-0.022	0.002	33.331	0.000	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.024	0.007	35.916	0.002	0.002	0.000	0.000	0.000
230	A	233	GLU	-1	-0.766	-0.858	29.597	-0.086	-0.086	0.000	0.000	0.000
231	A	234	GLU	-1	-0.883	-0.946	33.968	-0.057	-0.057	0.000	0.000	0.000
232	A	235	LEU	0	-0.002	-0.012	35.984	0.001	0.001	0.000	0.000	0.000
233	A	236	HIS	0	-0.042	-0.010	35.254	0.001	0.001	0.000	0.000	0.000
234	A	237	VAL	0	-0.037	-0.030	31.645	0.000	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.012	0.001	35.011	-0.002	-0.002	0.000	0.000	0.000
236	A	239	ASP	-1	-0.827	-0.907	36.211	-0.048	-0.048	0.000	0.000	0.000
237	A	240	ILE	0	-0.008	0.008	35.234	0.001	0.001	0.000	0.000	0.000
238	A	241	ILE	0	-0.020	-0.013	31.433	-0.001	-0.001	0.000	0.000	0.000
239	A	242	ARG	1	0.822	0.896	34.953	0.051	0.051	0.000	0.000	0.000
240	A	243	LYS	1	0.850	0.939	38.211	0.047	0.047	0.000	0.000	0.000
241	A	244	GLY	0	0.017	0.015	35.471	0.001	0.001	0.000	0.000	0.000
242	A	245	PHE	0	-0.027	-0.028	31.906	0.003	0.003	0.000	0.000	0.000
243	A	246	GLY	0	-0.017	-0.010	35.423	0.000	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.059	-0.057	32.773	0.001	0.001	0.000	0.000	0.000
245	A	248	VAL	0	0.033	0.001	26.891	-0.003	-0.003	0.000	0.000	0.000
246	A	249	ASP	-1	-0.869	-0.936	28.121	-0.057	-0.057	0.000	0.000	0.000
247	A	250	GLU	-1	-0.813	-0.872	29.037	-0.048	-0.048	0.000	0.000	0.000
248	A	251	PHE	0	-0.015	0.005	25.523	-0.002	-0.002	0.000	0.000	0.000
249	A	252	ILE	0	0.035	0.012	23.522	-0.006	-0.006	0.000	0.000	0.000
250	A	253	ALA	0	0.021	0.020	25.388	-0.005	-0.005	0.000	0.000	0.000
251	A	254	LEU	0	0.007	0.012	27.474	-0.001	-0.001	0.000	0.000	0.000
252	A	255	ALA	0	0.018	0.008	24.546	-0.002	-0.002	0.000	0.000	0.000
253	A	256	ASN	0	-0.021	-0.027	21.253	-0.016	-0.016	0.000	0.000	0.000
254	A	257	SER	0	-0.042	-0.023	23.757	0.000	0.000	0.000	0.000	0.000
255	A	258	VAL	0	-0.023	-0.010	26.420	0.001	0.001	0.000	0.000	0.000
256	A	259	SER	0	-0.012	0.006	20.775	-0.010	-0.010	0.000	0.000	0.000
257	A	260	ASN	0	0.038	-0.004	20.864	-0.018	-0.018	0.000	0.000	0.000
258	A	261	ARG	1	0.870	0.946	23.053	0.070	0.070	0.000	0.000	0.000
259	A	262	ARG	1	0.772	0.865	24.106	0.114	0.114	0.000	0.000	0.000
260	A	263	LYS	1	0.821	0.909	16.873	0.208	0.208	0.000	0.000	0.000
261	A	264	SER	0	-0.078	-0.044	22.050	0.006	0.006	0.000	0.000	0.000
262	A	265	ARG	1	0.926	0.973	24.554	0.103	0.103	0.000	0.000	0.000
263	A	266	ALA	0	-0.037	-0.013	22.284	0.006	0.006	0.000	0.000	0.000
264	A	267	GLY	0	0.027	0.021	23.470	-0.002	-0.002	0.000	0.000	0.000
265	A	268	LYS	1	0.934	0.967	24.857	0.049	0.049	0.000	0.000	0.000
266	A	269	SER	0	-0.003	-0.039	28.009	0.005	0.005	0.000	0.000	0.000
267	A	270	LEU	0	-0.054	-0.016	27.691	0.002	0.002	0.000	0.000	0.000
268	A	271	GLU	-1	-0.786	-0.913	27.541	-0.045	-0.045	0.000	0.000	0.000
269	A	272	LEU	0	0.035	0.020	31.639	0.003	0.003	0.000	0.000	0.000
270	A	273	HIS	0	-0.064	-0.050	32.214	0.005	0.005	0.000	0.000	0.000
271	A	274	LEU	0	-0.029	-0.012	32.130	0.002	0.002	0.000	0.000	0.000
272	A	275	GLU	-1	-0.914	-0.958	35.796	-0.020	-0.020	0.000	0.000	0.000
273	A	276	HIS	0	0.008	-0.006	37.666	0.003	0.003	0.000	0.000	0.000
274	A	277	LEU	0	-0.053	-0.019	37.345	0.001	0.001	0.000	0.000	0.000
275	A	278	PHE	0	0.029	0.025	36.263	0.001	0.001	0.000	0.000	0.000
276	A	279	ILE	0	0.005	0.012	41.535	0.001	0.001	0.000	0.000	0.000
277	A	280	GLU	-1	-0.824	-0.886	43.557	-0.025	-0.025	0.000	0.000	0.000
278	A	281	HIS	1	0.777	0.876	43.043	0.024	0.024	0.000	0.000	0.000
279	A	282	GLY	0	0.028	0.026	46.196	0.001	0.001	0.000	0.000	0.000
280	A	283	LEU	0	-0.005	0.010	41.798	0.001	0.001	0.000	0.000	0.000
281	A	284	ARG	1	0.908	0.938	43.968	0.011	0.011	0.000	0.000	0.000
282	A	285	HIS	0	-0.064	-0.024	44.466	0.000	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.043	0.015	38.951	0.000	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.072	-0.030	38.862	0.001	0.001	0.000	0.000	0.000
285	A	288	THR	0	0.033	0.018	34.460	0.000	0.000	0.000	0.000	0.000
286	A	289	GLN	0	-0.006	-0.001	33.193	0.001	0.001	0.000	0.000	0.000
287	A	290	ALA	0	0.004	0.013	34.939	0.001	0.001	0.000	0.000	0.000
288	A	298	PRO	0	0.004	-0.025	31.035	0.000	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.842	-0.909	29.348	-0.025	-0.025	0.000	0.000	0.000
290	A	300	PHE	0	-0.013	-0.012	31.560	-0.001	-0.001	0.000	0.000	0.000
291	A	301	LEU	0	-0.026	-0.001	34.836	0.001	0.001	0.000	0.000	0.000
292	A	302	PHE	0	0.003	0.007	37.212	0.000	0.000	0.000	0.000	0.000
293	A	303	PRO	0	0.062	0.022	41.067	0.001	0.001	0.000	0.000	0.000
294	A	304	SER	0	0.021	-0.015	42.395	0.000	0.000	0.000	0.000	0.000
295	A	305	ALA	0	0.067	0.035	40.156	0.001	0.001	0.000	0.000	0.000
296	A	306	GLY	0	-0.025	-0.009	41.762	0.001	0.001	0.000	0.000	0.000
297	A	307	ALA	0	-0.034	-0.011	44.153	0.001	0.001	0.000	0.000	0.000
298	A	308	TYR	0	-0.083	-0.066	36.903	0.000	0.000	0.000	0.000	0.000
299	A	309	HIS	0	-0.010	-0.011	42.053	0.002	0.002	0.000	0.000	0.000
300	A	310	ASP	-1	-0.915	-0.926	45.192	0.006	0.006	0.000	0.000	0.000
301	A	311	THR	0	-0.043	-0.053	44.577	0.001	0.001	0.000	0.000	0.000
302	A	312	GLU	-1	-0.888	-0.915	37.987	0.007	0.007	0.000	0.000	0.000
303	A	313	PHE	0	-0.021	-0.019	41.564	-0.001	-0.001	0.000	0.000	0.000
304	A	314	PRO	0	-0.032	0.001	43.639	-0.001	-0.001	0.000	0.000	0.000
305	A	315	VAL	0	0.018	-0.004	44.085	-0.001	-0.001	0.000	0.000	0.000
306	A	316	GLU	-1	-0.921	-0.956	46.253	-0.003	-0.003	0.000	0.000	0.000
307	A	317	ASN	0	-0.088	-0.062	44.535	0.000	0.000	0.000	0.000	0.000
308	A	318	LEU	0	0.050	0.064	40.331	0.000	0.000	0.000	0.000	0.000
309	A	319	ARG	1	0.802	0.876	38.591	0.007	0.007	0.000	0.000	0.000
310	A	320	MET	0	-0.001	0.014	31.146	-0.001	-0.001	0.000	0.000	0.000
311	A	321	LEU	0	-0.058	-0.019	32.473	-0.001	-0.001	0.000	0.000	0.000
312	A	322	ALA	0	0.088	0.051	27.904	-0.001	-0.001	0.000	0.000	0.000
313	A	323	VAL	0	-0.034	-0.021	28.005	-0.002	-0.002	0.000	0.000	0.000
314	A	324	LYS	1	0.896	0.947	22.356	0.037	0.037	0.000	0.000	0.000
315	A	325	THR	0	-0.026	-0.025	22.884	0.006	0.006	0.000	0.000	0.000
316	A	326	THR	0	0.000	-0.010	18.997	0.003	0.003	0.000	0.000	0.000
317	A	327	CYS	0	-0.028	-0.007	21.723	0.004	0.004	0.000	0.000	0.000
318	A	328	LYS	1	0.892	0.927	15.587	0.064	0.064	0.000	0.000	0.000
319	A	329	ASP	-1	-0.759	-0.851	15.876	-0.070	-0.070	0.000	0.000	0.000
320	A	330	ARG	1	0.817	0.894	15.480	0.134	0.134	0.000	0.000	0.000
321	A	331	TRP	0	0.001	-0.018	19.552	0.003	0.003	0.000	0.000	0.000
322	A	332	ARG	1	0.851	0.894	21.567	-0.001	-0.001	0.000	0.000	0.000
323	A	333	GLN	0	0.013	-0.001	20.018	-0.003	-0.003	0.000	0.000	0.000
324	A	334	ILE	0	-0.028	-0.004	24.167	0.001	0.001	0.000	0.000	0.000
325	A	335	LEU	0	-0.049	-0.012	26.830	0.001	0.001	0.000	0.000	0.000
326	A	336	ASN	0	-0.013	0.010	26.073	0.004	0.004	0.000	0.000	0.000
327	A	345	HIS	0	0.027	0.004	33.161	0.002	0.002	0.000	0.000	0.000
328	A	346	LEU	0	-0.070	-0.038	25.775	0.000	0.000	0.000	0.000	0.000
329	A	347	PHE	0	0.038	0.013	30.049	-0.001	-0.001	0.000	0.000	0.000
330	A	348	THR	0	-0.005	-0.020	25.671	-0.005	-0.005	0.000	0.000	0.000
331	A	349	LEU	0	-0.005	-0.014	26.815	0.003	0.003	0.000	0.000	0.000
332	A	350	GLN	0	0.044	0.036	21.989	-0.009	-0.009	0.000	0.000	0.000
333	A	351	GLU	-1	-0.769	-0.854	25.061	-0.080	-0.080	0.000	0.000	0.000
334	A	352	GLY	0	0.023	0.000	26.819	0.000	0.000	0.000	0.000	0.000
335	A	353	VAL	0	0.004	0.003	25.145	-0.005	-0.005	0.000	0.000	0.000
336	A	354	SER	0	-0.031	-0.050	24.551	0.003	0.003	0.000	0.000	0.000
337	A	355	LEU	0	0.018	-0.008	26.581	0.002	0.002	0.000	0.000	0.000
338	A	356	ALA	0	-0.023	0.002	25.959	0.003	0.003	0.000	0.000	0.000
339	A	357	GLN	0	0.041	-0.001	20.830	0.001	0.001	0.000	0.000	0.000
340	A	358	TYR	0	-0.008	-0.008	25.233	0.001	0.001	0.000	0.000	0.000
341	A	359	ARG	1	0.812	0.882	28.658	-0.003	-0.003	0.000	0.000	0.000
342	A	360	GLU	-1	-0.816	-0.904	23.366	0.005	0.005	0.000	0.000	0.000
343	A	361	MET	0	-0.019	-0.001	24.856	0.000	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.801	0.873	28.773	0.012	0.012	0.000	0.000	0.000
345	A	363	GLU	-1	-0.836	-0.886	30.621	0.006	0.006	0.000	0.000	0.000
346	A	364	SER	0	-0.024	-0.014	29.406	0.000	0.000	0.000	0.000	0.000
347	A	365	GLY	0	0.009	0.009	31.668	0.001	0.001	0.000	0.000	0.000
348	A	366	VAL	0	-0.025	-0.007	27.876	-0.001	-0.001	0.000	0.000	0.000
349	A	367	ARG	1	0.823	0.878	31.115	0.011	0.011	0.000	0.000	0.000
350	A	368	LEU	0	0.026	0.008	28.206	-0.001	-0.001	0.000	0.000	0.000
351	A	369	VAL	0	-0.044	-0.012	31.913	0.002	0.002	0.000	0.000	0.000
352	A	370	VAL	0	0.008	0.010	30.553	-0.003	-0.003	0.000	0.000	0.000
353	A	371	PRO	0	0.028	0.015	32.167	0.002	0.002	0.000	0.000	0.000
354	A	372	SER	0	0.059	0.003	35.137	-0.002	-0.002	0.000	0.000	0.000
355	A	373	SER	0	-0.040	-0.022	35.947	-0.001	-0.001	0.000	0.000	0.000
356	A	374	LEU	0	-0.056	-0.027	30.074	-0.002	-0.002	0.000	0.000	0.000
357	A	375	HIS	0	0.054	0.032	32.549	-0.001	-0.001	0.000	0.000	0.000
358	A	376	LYS	1	0.887	0.930	34.302	0.046	0.046	0.000	0.000	0.000
359	A	377	LYS	1	0.827	0.907	28.634	0.068	0.068	0.000	0.000	0.000
360	A	378	TYR	0	0.033	0.015	28.220	-0.001	-0.001	0.000	0.000	0.000
361	A	379	PRO	0	0.032	0.014	29.502	0.000	0.000	0.000	0.000	0.000
362	A	380	GLU	-1	-0.857	-0.894	32.295	-0.029	-0.029	0.000	0.000	0.000
363	A	381	ALA	0	-0.043	-0.024	34.965	0.002	0.002	0.000	0.000	0.000
364	A	382	VAL	0	0.069	0.025	31.004	0.000	0.000	0.000	0.000	0.000
365	A	383	ARG	1	0.747	0.852	34.063	0.033	0.033	0.000	0.000	0.000
366	A	384	ALA	0	-0.025	-0.009	36.108	0.000	0.000	0.000	0.000	0.000
367	A	385	GLU	-1	-0.824	-0.878	35.752	-0.013	-0.013	0.000	0.000	0.000
368	A	386	LEU	0	-0.019	0.010	31.833	0.000	0.000	0.000	0.000	0.000
369	A	387	MET	0	-0.032	0.002	35.706	0.001	0.001	0.000	0.000	0.000
370	A	388	THR	0	0.024	0.013	36.355	-0.001	-0.001	0.000	0.000	0.000
371	A	389	LEU	0	0.012	-0.004	36.229	0.002	0.002	0.000	0.000	0.000
372	A	390	GLY	0	0.003	-0.009	38.317	0.002	0.002	0.000	0.000	0.000
373	A	391	ALA	0	-0.016	-0.005	40.893	0.002	0.002	0.000	0.000	0.000
374	A	392	PHE	0	0.008	-0.008	37.715	0.001	0.001	0.000	0.000	0.000
375	A	393	ILE	0	0.027	0.002	40.272	0.001	0.001	0.000	0.000	0.000
376	A	394	ALA	0	-0.025	0.002	42.650	0.001	0.001	0.000	0.000	0.000
377	A	395	GLU	-1	-0.799	-0.858	42.353	-0.010	-0.010	0.000	0.000	0.000
378	A	396	LEU	0	0.004	-0.009	40.335	0.001	0.001	0.000	0.000	0.000
379	A	397	THR	0	-0.085	-0.033	44.146	0.001	0.001	0.000	0.000	0.000
380	A	398	GLY	0	-0.061	-0.024	47.519	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)