FMO DATABASE

FMODB ID: 17YRZ

Calculation Name: 3NGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q6WER3

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4044199.362219
FMO2-HF: Nuclear repulsion	3933523.887695
FMO2-HF: Total energy	-110675.474524
FMO2-MP2: Total energy	-110996.897034

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:ALA)

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

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.
-4.299	-0.985	0.08	-1.8	-1.595	-0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.001

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	SER	0	-0.013	-0.013	3.806	0.232	2.165	-0.011	-0.999	-0.924	0.004
4	A	4	VAL	0	0.019	0.016	6.088	0.038	0.038	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.021	-0.047	9.821	0.084	0.084	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.039	0.006	12.293	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.034	0.004	15.920	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.869	-0.882	11.730	-1.057	-1.057	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.002	0.002	15.124	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.023	-0.012	16.612	0.055	0.055	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.031	0.011	17.896	0.092	0.092	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.018	0.012	12.972	0.054	0.054	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.962	0.992	19.147	0.272	0.272	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.030	-0.008	22.150	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.008	-0.030	20.723	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.016	0.023	23.042	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.008	0.034	25.244	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.076	0.023	27.045	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.014	-0.004	26.844	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.007	-0.017	27.732	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.017	0.005	30.366	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.022	0.001	30.923	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.064	-0.026	29.558	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.089	-0.036	34.602	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.013	-0.005	35.635	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.073	-0.045	35.658	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.775	-0.905	37.493	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.048	0.006	39.588	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.037	0.029	41.325	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.044	0.002	41.336	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.034	-0.004	41.341	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.044	-0.011	41.526	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.887	0.938	38.852	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.025	0.008	33.480	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.058	-0.041	36.873	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	CYS	0	0.034	0.019	31.116	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.016	0.016	36.948	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.056	0.018	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.043	-0.041	34.225	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.049	0.035	32.992	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.056	0.030	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.021	0.015	28.291	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.014	-0.005	29.736	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.025	-0.007	31.974	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.050	-0.003	33.268	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.098	-0.055	29.518	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.021	-0.009	34.066	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.014	-0.001	32.835	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.001	0.008	34.661	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.010	0.019	35.969	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.076	-0.037	35.152	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.021	-0.040	37.419	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.005	0.001	36.957	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.005	-0.009	32.820	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.019	0.000	37.612	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.012	0.018	38.290	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.012	0.004	39.463	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.891	0.944	40.831	0.069	0.069	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.004	-0.008	36.285	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.023	0.009	37.347	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.033	0.003	31.683	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.054	0.004	34.239	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.007	-0.015	33.232	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.013	-0.011	31.208	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.022	0.024	31.863	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.017	0.004	32.046	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.024	-0.005	31.823	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.745	-0.871	29.925	-0.193	-0.193	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.038	-0.010	31.656	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.002	0.009	30.796	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.815	0.895	22.479	0.309	0.309	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.917	0.967	27.453	0.167	0.167	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.784	-0.885	25.043	-0.322	-0.322	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.015	-0.010	27.773	0.019	0.019	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.008	0.008	26.420	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.008	-0.006	27.396	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.007	0.001	27.669	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.002	0.006	27.557	0.020	0.020	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.812	0.904	29.327	0.098	0.098	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.035	0.008	30.076	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.039	-0.007	30.745	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.040	0.010	33.209	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.020	-0.019	35.659	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.072	0.032	29.219	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.870	0.912	33.049	0.056	0.056	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.003	-0.001	34.362	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.012	-0.014	28.050	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.008	0.002	28.733	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.076	-0.050	32.680	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.076	-0.052	35.766	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.072	-0.014	32.100	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.784	-0.877	32.312	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.040	-0.024	29.230	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.871	-0.902	30.864	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.080	-0.046	27.334	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.843	-0.885	31.235	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.889	-0.945	30.691	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.120	-0.033	25.377	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.007	-0.006	29.541	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.010	-0.014	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.027	-0.024	22.199	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.006	0.001	25.433	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.047	0.007	25.621	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.063	0.044	25.618	0.007	0.007	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.053	-0.055	25.711	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	108	HIS	0	0.050	0.048	27.423	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.020	-0.019	29.212	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.018	0.026	32.600	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	PHE	0	0.007	-0.006	26.546	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.029	0.010	29.838	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.051	-0.035	31.001	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.035	0.004	32.405	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	TRP	0	0.025	-0.001	30.000	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.035	-0.041	32.152	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.882	-0.931	34.935	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.019	-0.004	32.755	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.014	0.021	33.338	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.002	0.013	34.489	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.014	0.001	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.018	0.019	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.004	-0.027	32.661	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.013	0.005	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.017	0.006	35.136	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.051	0.023	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.009	0.000	32.774	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.868	0.936	34.710	0.108	0.108	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.018	-0.009	34.416	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.966	0.989	28.276	0.193	0.193	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.924	0.952	33.381	0.104	0.104	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.036	-0.018	36.385	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.016	-0.008	33.426	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.000	0.004	32.428	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.062	-0.027	30.269	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.045	-0.004	28.364	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.900	0.972	22.390	0.314	0.314	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.005	-0.020	24.708	0.017	0.017	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.004	0.011	21.743	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.033	-0.010	22.768	0.039	0.039	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.003	-0.003	22.695	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.061	0.017	24.239	0.022	0.022	0.000	0.000	0.000	0.000
141	A	143	HIS	0	-0.022	-0.006	23.891	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.010	-0.022	24.729	0.019	0.019	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.002	-0.001	25.803	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.053	0.026	27.760	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.020	-0.027	23.883	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.024	0.024	23.824	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.014	-0.016	24.872	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.003	0.005	23.966	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.006	0.008	19.991	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.003	0.021	22.602	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.024	0.029	25.294	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.048	0.012	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.029	0.009	22.414	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.054	-0.058	23.356	0.019	0.019	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.020	0.000	26.504	0.009	0.009	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.765	0.908	18.165	0.423	0.423	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.042	0.004	24.740	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.014	0.000	26.549	0.014	0.014	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.048	-0.027	27.544	0.012	0.012	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.092	-0.050	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.017	-0.002	21.951	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.021	-0.026	21.524	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.796	-0.898	17.095	-0.638	-0.638	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.081	-0.020	18.405	0.045	0.045	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.047	-0.026	17.135	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.002	0.000	18.833	0.044	0.044	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.027	-0.028	19.169	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.055	0.011	20.403	0.027	0.027	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.029	-0.022	20.515	0.020	0.020	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.033	0.015	21.359	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.802	0.888	19.044	0.087	0.087	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.026	-0.006	21.110	0.013	0.013	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.058	0.018	22.274	0.012	0.012	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.063	0.048	22.777	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.013	-0.034	18.861	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.005	0.017	18.883	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.021	0.024	20.792	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.010	-0.013	17.015	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.000	0.015	15.681	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.018	0.010	16.353	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.010	-0.018	17.924	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.035	-0.026	12.630	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.079	-0.047	12.902	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.023	0.003	14.869	0.007	0.007	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.011	0.002	16.128	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.041	-0.036	15.585	0.050	0.050	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.064	0.046	13.760	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.791	-0.902	13.730	-0.428	-0.428	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.024	-0.010	12.303	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.848	0.920	13.745	0.450	0.450	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.002	-0.008	14.686	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.037	-0.045	15.741	0.042	0.042	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.045	0.018	17.559	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.022	0.020	19.305	0.021	0.021	0.000	0.000	0.000	0.000
195	A	197	LYN	0	0.065	0.028	19.831	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.710	-0.823	21.978	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.045	0.003	22.924	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.002	0.001	25.055	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.074	-0.006	19.489	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.873	0.957	20.115	0.072	0.072	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.046	0.003	21.943	0.021	0.021	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.072	0.029	24.216	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.008	0.023	23.987	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.006	0.009	18.696	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.062	-0.029	22.890	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.038	-0.019	26.041	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.010	0.014	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.035	-0.045	23.097	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.797	0.889	17.869	0.048	0.048	0.000	0.000	0.000	0.000
210	A	212	HIS	0	-0.007	-0.017	15.743	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.017	0.018	14.836	0.029	0.029	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.024	0.033	8.442	0.054	0.054	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.026	0.005	7.765	0.006	0.006	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.749	-0.872	9.605	-0.149	-0.149	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.005	-0.013	9.520	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.036	-0.027	12.051	0.077	0.077	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.027	-0.014	13.950	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.014	-0.008	15.281	0.048	0.048	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.022	-0.002	17.100	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.040	-0.009	20.762	0.006	0.006	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.026	0.019	23.784	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.030	0.032	24.452	0.008	0.008	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.837	-0.940	27.842	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.760	0.906	22.649	0.133	0.133	0.000	0.000	0.000	0.000
225	A	227	ILE	0	0.005	-0.008	25.632	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.910	-0.960	24.698	-0.149	-0.149	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.021	-0.009	19.216	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.067	-0.076	18.930	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.064	0.010	13.095	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.022	-0.017	13.934	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.837	-0.880	15.324	-0.157	-0.157	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.074	-0.036	11.063	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.878	0.947	10.033	0.160	0.160	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.029	-0.001	6.054	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.047	-0.006	6.453	0.053	0.053	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.853	-0.940	3.328	-4.414	-3.033	0.091	-0.801	-0.671	-0.006
237	A	239	GLY	0	0.003	-0.008	7.805	0.251	0.251	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.020	-0.010	10.616	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.017	-0.023	14.299	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.016	-0.012	9.697	0.071	0.071	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.009	-0.008	13.660	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.053	-0.020	11.744	0.012	0.012	0.000	0.000	0.000	0.000
243	A	246	ASN	0	0.031	0.043	14.563	0.027	0.027	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.041	0.032	17.121	0.027	0.027	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.010	-0.007	17.561	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.101	-0.047	19.186	0.015	0.015	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.044	-0.040	21.525	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.012	0.006	25.306	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.007	-0.018	28.210	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.827	-0.910	26.558	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.042	-0.040	27.721	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.811	-0.907	29.076	-0.102	-0.102	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.033	0.035	24.216	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.101	-0.033	24.678	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.025	-0.018	26.031	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	259	HIS	1	0.810	0.899	26.430	0.121	0.121	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.005	-0.016	19.736	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	261	PHE	0	-0.056	-0.031	18.009	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	262	GLN	0	-0.017	-0.039	24.106	0.003	0.003	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.041	0.033	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.010	-0.013	27.422	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.906	-0.971	29.688	-0.114	-0.114	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.036	0.002	32.801	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.003	0.034	36.309	0.005	0.005	0.000	0.000	0.000	0.000
265	A	290	THR	0	0.012	-0.002	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	291	MET	0	-0.016	0.004	37.903	0.004	0.004	0.000	0.000	0.000	0.000
267	A	292	THR	0	0.017	-0.001	40.250	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.726	-0.843	37.010	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	294	ALA	0	0.020	0.005	36.223	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.883	-0.926	36.435	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	296	LEU	0	0.033	0.018	33.101	0.001	0.001	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.896	-0.961	31.061	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.936	0.977	31.547	0.017	0.017	0.000	0.000	0.000	0.000
274	A	299	LYS	1	0.855	0.916	32.308	0.033	0.033	0.000	0.000	0.000	0.000
275	A	300	LEU	0	0.033	0.008	28.560	0.001	0.001	0.000	0.000	0.000	0.000
276	A	301	ASN	0	0.062	0.027	27.839	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	302	SER	0	0.024	0.002	27.894	0.005	0.005	0.000	0.000	0.000	0.000
278	A	303	TYR	0	0.006	0.006	27.220	0.004	0.004	0.000	0.000	0.000	0.000
279	A	304	VAL	0	-0.003	0.029	22.161	0.005	0.005	0.000	0.000	0.000	0.000
280	A	305	GLU	-1	-0.827	-0.903	24.027	0.023	0.023	0.000	0.000	0.000	0.000
281	A	306	MET	0	-0.020	-0.008	26.456	0.010	0.010	0.000	0.000	0.000	0.000
282	A	307	ASP	-1	-0.765	-0.902	21.790	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	308	LYS	1	0.861	0.906	20.897	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	309	GLU	-1	-0.868	-0.909	22.398	0.067	0.067	0.000	0.000	0.000	0.000
285	A	310	TYR	0	0.014	0.000	21.072	0.008	0.008	0.000	0.000	0.000	0.000
286	A	311	ILE	0	0.022	-0.002	16.803	0.011	0.011	0.000	0.000	0.000	0.000
287	A	312	LYS	1	0.849	0.922	20.358	-0.051	-0.051	0.000	0.000	0.000	0.000
288	A	313	THR	0	-0.074	-0.039	22.110	0.017	0.017	0.000	0.000	0.000	0.000
289	A	314	HIS	0	-0.028	-0.008	21.171	0.008	0.008	0.000	0.000	0.000	0.000
290	A	315	ALA	0	0.015	0.015	18.858	0.017	0.017	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.051	-0.019	18.948	0.024	0.024	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.915	0.968	20.346	-0.118	-0.118	0.000	0.000	0.000	0.000
293	A	318	SER	0	0.014	0.012	15.984	0.012	0.012	0.000	0.000	0.000	0.000

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