FMO DATABASE

FMODB ID: G6R11

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	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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4044002.255172
FMO2-HF: Nuclear repulsion	3933325.076404
FMO2-HF: Total energy	-110677.178768
FMO2-MP2: Total energy	-110998.370434

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.
-5.793	-1.448	0.742	-2.751	-2.336	-0.014

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 : 0.007

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	-0.001	-0.011	3.628	-0.189	1.631	0.005	-1.006	-0.819	0.004
4	A	4	VAL	0	0.002	0.002	6.298	0.160	0.160	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.050	-0.052	10.166	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.028	-0.011	12.776	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.020	0.007	16.287	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.820	-0.855	11.925	-1.040	-1.040	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.029	0.012	15.544	0.069	0.069	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.003	-0.002	16.860	0.057	0.057	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.003	0.000	18.255	0.087	0.087	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.027	-0.003	12.776	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.874	0.961	19.006	0.293	0.293	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.019	0.001	22.186	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.014	-0.048	20.807	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.010	0.010	23.043	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.016	0.027	25.083	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.049	0.017	27.012	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.006	0.008	26.922	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.013	-0.002	27.835	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.030	0.004	30.495	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.018	30.534	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.061	-0.035	29.137	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.091	-0.028	34.434	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.015	-0.028	35.282	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.055	-0.031	35.237	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.745	-0.851	36.942	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.034	0.004	39.181	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.018	0.010	40.852	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.005	-0.007	40.847	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.047	-0.020	40.873	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.009	0.007	41.243	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.878	0.931	38.863	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.004	0.000	33.161	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.060	-0.039	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	CYS	0	0.025	-0.005	31.143	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.033	0.027	37.010	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.028	0.003	36.751	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.050	-0.026	33.948	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.071	0.038	32.443	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.036	0.032	31.161	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.021	0.006	28.273	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.021	-0.014	29.616	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.016	0.002	31.911	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.039	0.000	33.571	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.087	-0.042	29.472	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.008	-0.018	33.972	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.002	0.003	33.041	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.004	0.001	34.852	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.014	0.026	35.969	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.050	-0.031	35.451	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.028	-0.033	36.936	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.005	0.001	36.559	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.017	-0.014	32.177	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.008	-0.017	37.122	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.005	0.011	38.267	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.041	-0.033	39.278	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.855	0.939	38.669	0.069	0.069	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.018	-0.006	35.934	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.004	0.014	36.581	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.034	-0.010	31.422	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.067	0.013	34.196	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.007	-0.014	32.901	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.017	-0.015	31.163	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.010	0.019	31.635	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.001	-0.001	31.860	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.005	0.002	31.691	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.749	-0.874	29.743	-0.192	-0.192	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.024	-0.017	31.224	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.005	0.003	31.189	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.839	0.905	22.556	0.308	0.308	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.921	0.968	27.290	0.162	0.162	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.783	-0.859	25.305	-0.313	-0.313	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.015	0.004	27.929	0.018	0.018	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.010	-0.001	26.363	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.017	0.001	27.150	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.002	0.009	27.149	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.019	-0.008	27.341	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.798	0.893	29.034	0.092	0.092	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.046	0.019	29.858	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.039	-0.016	30.616	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.048	0.013	32.948	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.014	-0.007	35.311	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.062	0.029	28.798	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.840	0.891	32.565	0.055	0.055	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.006	-0.005	34.303	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.041	-0.025	27.852	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.023	0.007	28.491	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.045	-0.030	32.521	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.091	-0.059	35.598	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.063	-0.017	31.979	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.777	-0.872	32.672	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.041	-0.010	28.977	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.877	-0.913	30.154	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.075	-0.040	27.351	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.842	-0.886	30.780	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.885	-0.953	29.961	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.102	-0.020	24.740	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.009	0.002	28.864	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.012	-0.020	24.329	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.008	-0.016	22.042	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.023	-0.002	25.187	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.069	0.029	25.456	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.047	0.032	25.140	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.036	-0.033	25.152	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	HIS	0	0.028	0.033	26.728	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.032	-0.004	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.009	0.004	32.129	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.005	-0.024	25.971	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.010	0.001	29.718	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.004	-0.016	30.684	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.005	-0.004	31.436	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	TRP	0	0.034	0.013	29.328	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	ASN	0	0.003	-0.021	31.453	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.827	-0.907	34.380	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.002	0.003	32.404	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.028	-0.007	33.028	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.014	0.014	33.980	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.014	0.009	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.035	0.019	31.876	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	THR	0	0.004	-0.019	32.244	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.004	-0.003	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.010	0.000	35.000	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.033	0.018	29.463	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.002	0.006	32.589	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.858	0.924	34.609	0.104	0.104	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.008	0.003	33.113	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.954	0.971	28.032	0.189	0.189	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.928	0.958	33.252	0.098	0.098	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.029	-0.010	36.614	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.056	-0.022	33.376	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.032	0.020	32.353	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.054	-0.028	30.326	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.041	-0.013	28.718	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.880	0.943	22.587	0.305	0.305	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.010	-0.009	24.715	0.017	0.017	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.015	-0.002	21.558	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.032	-0.030	22.525	0.037	0.037	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.015	-0.001	22.358	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.037	0.011	23.799	0.025	0.025	0.000	0.000	0.000	0.000
141	A	143	HIS	0	0.009	0.009	23.687	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.004	0.004	24.854	0.019	0.019	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.001	-0.013	25.380	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.065	0.036	27.410	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.015	-0.013	23.413	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.039	0.044	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.020	0.004	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.007	0.017	24.103	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.010	-0.012	19.579	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.023	0.005	22.221	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.018	0.015	24.921	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.016	-0.002	22.714	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.028	0.012	21.657	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.027	-0.028	22.844	0.022	0.022	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.003	-0.015	26.326	0.008	0.008	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.746	0.868	17.717	0.386	0.386	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.026	-0.012	24.035	0.006	0.006	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.037	-0.005	26.131	0.013	0.013	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.009	0.004	27.318	0.009	0.009	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.070	-0.035	26.642	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.011	0.000	22.017	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.023	-0.012	21.197	0.016	0.016	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.815	-0.883	16.736	-0.621	-0.621	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.016	0.001	17.805	0.056	0.056	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.019	-0.018	16.926	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.037	-0.015	18.690	0.038	0.038	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.014	-0.020	18.986	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.054	0.019	20.462	0.026	0.026	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.013	-0.011	20.190	0.022	0.022	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.022	0.004	20.762	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.762	0.874	19.047	0.062	0.062	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.033	0.005	20.492	0.016	0.016	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.056	0.009	22.113	0.011	0.011	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.020	0.017	21.919	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.001	-0.025	18.791	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.004	0.024	18.550	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.034	0.025	20.270	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.012	-0.003	16.585	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.003	0.005	15.119	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.023	0.006	15.772	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.013	-0.004	17.323	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.037	-0.029	12.039	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.095	-0.046	12.373	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.017	0.001	14.835	0.016	0.016	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.025	-0.011	15.848	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.030	-0.032	15.401	0.054	0.054	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.047	0.045	13.377	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.810	-0.906	13.258	-0.364	-0.364	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.002	0.010	11.905	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.804	0.903	13.152	0.446	0.446	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.018	-0.017	14.350	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.039	-0.050	15.605	0.043	0.043	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.044	0.034	17.315	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.027	0.022	19.269	0.021	0.021	0.000	0.000	0.000	0.000
195	A	197	LYN	0	0.075	0.038	19.819	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.718	-0.809	21.726	-0.147	-0.147	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.025	0.005	22.849	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.008	-0.004	24.552	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.025	0.008	19.184	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.805	0.898	19.991	0.077	0.077	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.041	0.000	21.407	0.022	0.022	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.054	0.031	23.512	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.007	0.015	23.873	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.032	-0.006	18.549	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.035	-0.013	22.758	0.008	0.008	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.036	-0.014	26.005	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.027	0.013	24.306	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.051	-0.028	22.700	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.798	0.879	17.349	0.019	0.019	0.000	0.000	0.000	0.000
210	A	212	HIS	0	-0.023	-0.015	15.348	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.020	0.010	14.228	0.028	0.028	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.010	0.012	7.864	0.056	0.056	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.023	0.010	7.475	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.762	-0.865	9.433	-0.127	-0.127	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.004	-0.020	9.077	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.014	-0.008	12.013	0.081	0.081	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.008	-0.011	13.997	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.018	-0.002	15.031	0.051	0.051	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.013	0.006	16.964	0.016	0.016	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.042	-0.031	20.632	0.007	0.007	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.010	0.002	23.122	0.008	0.008	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.003	-0.006	24.288	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.857	-0.941	27.127	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.757	0.908	21.933	0.161	0.161	0.000	0.000	0.000	0.000
225	A	227	ILE	0	0.015	0.002	25.387	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.890	-0.955	24.696	-0.173	-0.173	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.007	-0.016	19.635	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.032	-0.043	19.208	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.052	0.002	13.589	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.011	-0.008	14.202	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.799	-0.866	15.543	-0.195	-0.195	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.055	-0.019	11.127	0.015	0.015	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.875	0.934	10.091	0.214	0.214	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.024	0.011	5.943	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.044	-0.023	6.658	0.053	0.053	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.832	-0.908	2.749	-5.812	-3.287	0.737	-1.745	-1.517	-0.018
237	A	239	GLY	0	0.019	0.008	7.321	0.273	0.273	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.006	-0.005	10.116	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.006	-0.015	13.601	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.025	-0.010	9.267	0.062	0.062	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.039	-0.020	13.049	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.038	-0.016	11.582	0.028	0.028	0.000	0.000	0.000	0.000
243	A	246	ASN	0	-0.013	0.008	14.395	0.027	0.027	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.034	0.018	16.707	0.028	0.028	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.050	0.021	16.737	0.010	0.010	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.101	-0.054	19.038	0.015	0.015	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.023	-0.020	21.401	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.005	-0.004	25.244	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.013	-0.011	27.659	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.749	-0.867	26.037	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.033	-0.054	26.930	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.839	-0.918	29.155	-0.107	-0.107	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.001	0.014	23.844	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.096	-0.045	24.531	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.012	-0.008	25.962	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	259	HIS	1	0.795	0.911	26.550	0.123	0.123	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.014	-0.027	19.585	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	261	PHE	0	-0.031	-0.034	17.939	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	262	GLN	0	-0.034	-0.030	24.122	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.054	0.032	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.024	-0.023	27.503	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.891	-0.954	29.827	-0.114	-0.114	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.004	0.005	33.135	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	SER	0	-0.012	0.015	35.609	0.004	0.004	0.000	0.000	0.000	0.000
265	A	290	THR	0	0.025	0.000	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	291	MET	0	0.000	0.018	37.840	0.004	0.004	0.000	0.000	0.000	0.000
267	A	292	THR	0	0.025	0.011	39.631	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.704	-0.828	36.269	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	294	ALA	0	0.048	0.027	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.898	-0.927	37.200	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	296	LEU	0	0.038	0.014	32.785	0.002	0.002	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.867	-0.938	30.844	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.871	0.927	31.279	0.017	0.017	0.000	0.000	0.000	0.000
274	A	299	LYS	1	0.851	0.904	32.204	0.028	0.028	0.000	0.000	0.000	0.000
275	A	300	LEU	0	0.019	0.005	28.174	0.002	0.002	0.000	0.000	0.000	0.000
276	A	301	ASN	0	0.062	0.031	27.460	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	302	SER	0	0.001	0.001	27.656	0.007	0.007	0.000	0.000	0.000	0.000
278	A	303	TYR	0	-0.011	-0.006	27.096	0.005	0.005	0.000	0.000	0.000	0.000
279	A	304	VAL	0	0.036	0.027	21.762	0.006	0.006	0.000	0.000	0.000	0.000
280	A	305	GLU	-1	-0.826	-0.902	23.510	0.033	0.033	0.000	0.000	0.000	0.000
281	A	306	MET	0	-0.004	0.000	25.664	0.012	0.012	0.000	0.000	0.000	0.000
282	A	307	ASP	-1	-0.723	-0.872	21.322	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	308	LYS	1	0.842	0.900	20.537	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	309	GLU	-1	-0.874	-0.918	22.105	0.088	0.088	0.000	0.000	0.000	0.000
285	A	310	TYR	0	0.009	0.002	20.531	0.013	0.013	0.000	0.000	0.000	0.000
286	A	311	ILE	0	0.014	-0.001	16.538	0.015	0.015	0.000	0.000	0.000	0.000
287	A	312	LYS	1	0.854	0.923	20.225	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	313	THR	0	-0.082	-0.040	22.076	0.013	0.013	0.000	0.000	0.000	0.000
289	A	314	HIS	0	-0.030	-0.019	20.948	0.010	0.010	0.000	0.000	0.000	0.000
290	A	315	ALA	0	0.015	0.010	18.323	0.020	0.020	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.038	-0.004	18.340	0.036	0.036	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.936	0.980	19.741	-0.169	-0.169	0.000	0.000	0.000	0.000
293	A	318	SER	0	-0.015	-0.005	15.557	0.025	0.025	0.000	0.000	0.000	0.000

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