FMO DATABASE

FMODB ID: 6N55Z

Calculation Name: 2ODL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ODL

Chain ID: A

ChEMBL ID:

UniProt ID: Q48031

Base Structure: X-ray

Registration Date: 2023-06-26

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5567932.296026
FMO2-HF: Nuclear repulsion	5432215.797695
FMO2-HF: Total energy	-135716.498331
FMO2-MP2: Total energy	-136118.526161

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:70:GLY)

Summations of interaction energy for fragment #1(A:70:GLY)

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.
-13.499	-12.318	12.995	-7.468	-6.709	-0.059

Interaction energy analysis for fragmet #1(A:70:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.013

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	72	GLN	0	-0.036	-0.038	3.699	1.734	2.714	-0.003	-0.370	-0.608	0.001
4	A	73	GLY	0	-0.017	-0.027	6.160	-0.337	-0.337	0.000	0.000	0.000	0.000
5	A	74	MET	0	-0.008	0.013	9.845	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	75	ASP	-1	-0.859	-0.931	11.106	0.072	0.072	0.000	0.000	0.000	0.000
7	A	76	VAL	0	-0.026	-0.007	14.791	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	77	VAL	0	0.017	0.016	17.020	0.017	0.017	0.000	0.000	0.000	0.000
9	A	78	HIS	0	-0.050	-0.030	19.759	0.014	0.014	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.034	0.035	20.303	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	80	THR	0	0.007	-0.011	19.776	0.017	0.017	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.023	-0.007	14.783	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	82	THR	0	-0.035	0.001	15.349	0.034	0.034	0.000	0.000	0.000	0.000
14	A	83	MET	0	0.015	0.000	7.468	0.042	0.042	0.000	0.000	0.000	0.000
15	A	84	GLN	0	0.026	0.028	11.820	0.024	0.024	0.000	0.000	0.000	0.000
16	A	85	VAL	0	-0.002	-0.008	8.050	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	86	ASP	-1	-0.961	-0.978	10.415	0.094	0.094	0.000	0.000	0.000	0.000
18	A	87	GLY	0	0.039	0.022	11.147	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	88	ASN	0	-0.072	-0.043	7.663	0.314	0.314	0.000	0.000	0.000	0.000
20	A	89	LYS	1	0.889	0.954	7.448	0.008	0.008	0.000	0.000	0.000	0.000
21	A	90	THR	0	0.034	0.027	5.570	0.475	0.475	0.000	0.000	0.000	0.000
22	A	91	ILE	0	-0.043	-0.028	8.252	-0.208	-0.208	0.000	0.000	0.000	0.000
23	A	92	ILE	0	0.004	-0.002	8.378	0.112	0.112	0.000	0.000	0.000	0.000
24	A	93	ARG	1	0.884	0.946	12.358	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	94	ASN	0	-0.033	-0.041	15.678	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	95	SER	0	0.057	0.034	17.505	0.001	0.001	0.000	0.000	0.000	0.000
27	A	96	VAL	0	-0.020	-0.010	20.332	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	97	ASP	-1	-0.873	-0.938	21.310	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	98	ALA	0	-0.054	-0.008	18.017	0.007	0.007	0.000	0.000	0.000	0.000
30	A	99	ILE	0	-0.010	-0.014	17.852	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	100	ILE	0	-0.050	-0.027	12.446	0.043	0.043	0.000	0.000	0.000	0.000
32	A	101	ASN	0	-0.005	0.001	13.920	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	102	TRP	0	0.023	-0.012	7.732	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	103	LYS	1	0.954	0.975	9.134	-0.219	-0.219	0.000	0.000	0.000	0.000
35	A	104	GLN	0	0.003	0.026	3.945	0.295	0.596	0.005	-0.087	-0.219	0.000
36	A	105	PHE	0	0.053	0.036	5.400	-0.482	-0.482	0.000	0.000	0.000	0.000
37	A	106	ASN	0	0.035	0.035	2.227	0.818	0.608	2.355	-1.266	-0.880	0.005
38	A	107	ILE	0	0.010	0.011	2.634	-3.144	-2.666	1.896	-1.358	-1.015	-0.015
39	A	108	ASP	-1	-0.777	-0.890	3.383	0.901	1.497	0.004	-0.209	-0.390	0.000
40	A	109	GLN	0	-0.014	-0.015	5.063	0.125	0.103	-0.001	-0.001	0.024	0.000
41	A	110	ASN	0	-0.027	-0.007	7.695	0.100	0.100	0.000	0.000	0.000	0.000
42	A	111	GLU	-1	-0.815	-0.894	2.066	-14.727	-15.669	8.739	-4.177	-3.621	-0.050
43	A	112	MET	0	-0.038	-0.020	6.598	0.188	0.188	0.000	0.000	0.000	0.000
44	A	113	VAL	0	0.020	0.007	5.172	0.096	0.096	0.000	0.000	0.000	0.000
45	A	114	GLN	0	0.021	0.016	7.939	0.079	0.079	0.000	0.000	0.000	0.000
46	A	115	PHE	0	-0.001	0.004	9.711	0.051	0.051	0.000	0.000	0.000	0.000
47	A	116	LEU	0	-0.040	-0.013	13.521	0.012	0.012	0.000	0.000	0.000	0.000
48	A	117	GLN	0	0.035	0.005	16.647	0.049	0.049	0.000	0.000	0.000	0.000
49	A	118	GLU	-1	-0.833	-0.930	19.363	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	119	ASN	0	-0.013	-0.012	22.932	0.004	0.004	0.000	0.000	0.000	0.000
51	A	120	ASN	0	0.024	-0.010	22.786	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	121	ASN	0	0.008	0.004	23.600	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	122	SER	0	-0.023	0.000	20.575	0.009	0.009	0.000	0.000	0.000	0.000
54	A	123	ALA	0	0.004	0.022	19.857	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	124	VAL	0	-0.016	0.005	14.725	0.016	0.016	0.000	0.000	0.000	0.000
56	A	125	PHE	0	-0.007	-0.010	16.601	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	126	ASN	0	0.010	0.019	11.623	0.022	0.022	0.000	0.000	0.000	0.000
58	A	127	ARG	1	0.887	0.935	13.601	0.152	0.152	0.000	0.000	0.000	0.000
59	A	128	VAL	0	-0.027	-0.009	9.219	0.001	0.001	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.002	-0.007	11.955	0.040	0.040	0.000	0.000	0.000	0.000
61	A	130	SER	0	-0.060	-0.046	10.222	0.052	0.052	0.000	0.000	0.000	0.000
62	A	131	ASN	0	0.018	-0.001	13.137	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	132	GLN	0	-0.041	-0.006	7.337	0.024	0.024	0.000	0.000	0.000	0.000
64	A	133	ILE	0	0.060	0.031	9.975	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	134	SER	0	-0.007	0.000	7.389	0.050	0.050	0.000	0.000	0.000	0.000
66	A	135	GLN	0	-0.050	-0.023	6.165	0.080	0.080	0.000	0.000	0.000	0.000
67	A	136	LEU	0	-0.010	-0.013	5.789	-0.370	-0.370	0.000	0.000	0.000	0.000
68	A	137	LYS	1	0.878	0.906	7.076	0.771	0.771	0.000	0.000	0.000	0.000
69	A	138	GLY	0	0.031	0.042	7.839	0.191	0.191	0.000	0.000	0.000	0.000
70	A	139	ILE	0	-0.025	-0.019	8.823	0.169	0.169	0.000	0.000	0.000	0.000
71	A	140	LEU	0	-0.012	0.004	8.844	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	141	ASP	-1	-0.874	-0.949	10.536	-0.331	-0.331	0.000	0.000	0.000	0.000
73	A	142	SER	0	0.012	-0.020	13.254	0.001	0.001	0.000	0.000	0.000	0.000
74	A	143	ASN	0	-0.037	-0.010	15.986	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	144	GLY	0	0.006	0.014	18.582	0.025	0.025	0.000	0.000	0.000	0.000
76	A	145	GLN	0	-0.047	-0.036	18.904	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	146	VAL	0	0.000	-0.009	12.731	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	147	PHE	0	0.021	0.010	16.069	0.000	0.000	0.000	0.000	0.000	0.000
79	A	148	LEU	0	-0.013	-0.011	10.008	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	149	ILE	0	-0.005	0.002	13.924	0.033	0.033	0.000	0.000	0.000	0.000
81	A	150	ASN	0	0.020	-0.029	10.012	0.060	0.060	0.000	0.000	0.000	0.000
82	A	151	PRO	0	0.049	0.032	13.931	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	152	ASN	0	-0.045	-0.016	12.734	0.076	0.076	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.020	0.021	14.584	0.025	0.025	0.000	0.000	0.000	0.000
85	A	154	ILE	0	-0.064	-0.037	11.061	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	155	THR	0	-0.013	-0.006	11.024	0.072	0.072	0.000	0.000	0.000	0.000
87	A	156	ILE	0	-0.004	0.008	10.609	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	157	GLY	0	0.050	0.015	11.391	0.088	0.088	0.000	0.000	0.000	0.000
89	A	158	LYS	1	0.851	0.885	12.927	0.268	0.268	0.000	0.000	0.000	0.000
90	A	159	ASP	-1	-0.856	-0.902	13.692	-0.310	-0.310	0.000	0.000	0.000	0.000
91	A	160	ALA	0	-0.004	0.024	11.577	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	161	ILE	0	-0.030	-0.017	12.634	0.105	0.105	0.000	0.000	0.000	0.000
93	A	162	ILE	0	-0.017	-0.007	11.629	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	163	ASN	0	0.005	-0.003	14.411	0.093	0.093	0.000	0.000	0.000	0.000
95	A	164	THR	0	0.005	0.007	15.397	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	165	ASN	0	-0.033	-0.031	17.987	0.019	0.019	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.040	0.014	19.918	0.026	0.026	0.000	0.000	0.000	0.000
98	A	167	PHE	0	-0.025	0.004	13.222	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	168	THR	0	0.009	0.015	17.611	0.043	0.043	0.000	0.000	0.000	0.000
100	A	169	ALA	0	0.014	0.020	15.031	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	170	SER	0	0.013	-0.017	16.319	0.042	0.042	0.000	0.000	0.000	0.000
102	A	171	THR	0	0.002	-0.009	16.215	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	172	LEU	0	-0.054	-0.009	17.983	0.021	0.021	0.000	0.000	0.000	0.000
104	A	173	ASP	-1	-0.829	-0.922	19.335	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	174	ILE	0	0.003	-0.004	20.642	0.010	0.010	0.000	0.000	0.000	0.000
106	A	175	SER	0	0.019	0.020	21.617	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	176	ASN	0	0.081	0.026	20.965	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	177	GLU	-1	-0.885	-0.953	23.573	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	178	ASN	0	0.006	0.007	26.098	0.010	0.010	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.015	0.021	20.362	0.000	0.000	0.000	0.000	0.000	0.000
111	A	180	LYS	1	0.900	0.957	24.135	0.064	0.064	0.000	0.000	0.000	0.000
112	A	181	ALA	0	-0.044	-0.016	26.856	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	ARG	1	0.849	0.926	24.917	0.128	0.128	0.000	0.000	0.000	0.000
114	A	183	ASN	0	-0.005	0.017	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	184	PHE	0	0.026	0.003	23.926	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.032	-0.023	27.018	0.000	0.000	0.000	0.000	0.000	0.000
117	A	186	PHE	0	-0.027	-0.022	20.775	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	187	GLU	-1	-0.836	-0.926	24.548	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	188	GLN	0	-0.014	-0.001	22.147	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	189	THR	0	-0.036	-0.017	20.907	0.013	0.013	0.000	0.000	0.000	0.000
121	A	190	LYS	1	0.906	0.935	24.190	0.074	0.074	0.000	0.000	0.000	0.000
122	A	191	ASP	-1	-0.894	-0.930	23.242	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	192	LYS	1	0.824	0.904	16.285	0.121	0.121	0.000	0.000	0.000	0.000
124	A	193	ALA	0	0.002	0.010	21.684	0.000	0.000	0.000	0.000	0.000	0.000
125	A	194	LEU	0	0.009	0.004	21.301	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	195	ALA	0	0.023	0.019	17.233	0.002	0.002	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.942	-0.991	17.705	-0.166	-0.166	0.000	0.000	0.000	0.000
128	A	197	ILE	0	-0.019	-0.003	15.768	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	198	VAL	0	0.000	0.004	15.846	0.027	0.027	0.000	0.000	0.000	0.000
130	A	199	ASN	0	-0.035	-0.028	15.465	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	200	HIS	0	0.009	0.000	15.717	0.044	0.044	0.000	0.000	0.000	0.000
132	A	201	GLY	0	0.024	0.034	15.744	0.017	0.017	0.000	0.000	0.000	0.000
133	A	202	LEU	0	-0.027	-0.009	16.534	0.046	0.046	0.000	0.000	0.000	0.000
134	A	203	ILE	0	-0.012	0.001	16.229	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	204	THR	0	-0.054	-0.035	18.378	0.047	0.047	0.000	0.000	0.000	0.000
136	A	205	VAL	0	0.014	0.020	19.648	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	206	GLY	0	0.012	0.002	22.299	0.017	0.017	0.000	0.000	0.000	0.000
138	A	207	LYS	1	0.871	0.925	24.461	0.161	0.161	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.808	-0.907	26.477	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	209	GLY	0	0.028	0.026	24.061	0.005	0.005	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.028	-0.023	24.102	0.011	0.011	0.000	0.000	0.000	0.000
142	A	211	VAL	0	0.000	0.003	19.778	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	212	ASN	0	-0.062	-0.041	20.959	0.034	0.034	0.000	0.000	0.000	0.000
144	A	213	LEU	0	0.011	0.007	17.664	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	214	ILE	0	0.025	0.011	19.872	0.025	0.025	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.060	0.025	19.864	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	216	GLY	0	0.019	0.021	21.074	0.018	0.018	0.000	0.000	0.000	0.000
148	A	217	LYS	1	0.904	0.959	21.711	0.129	0.129	0.000	0.000	0.000	0.000
149	A	218	VAL	0	-0.008	0.003	20.933	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	219	LYS	1	0.868	0.936	20.603	0.184	0.184	0.000	0.000	0.000	0.000
151	A	220	ASN	0	-0.009	-0.009	20.194	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	221	GLU	-1	-0.804	-0.916	20.472	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	222	GLY	0	0.020	0.037	20.022	0.008	0.008	0.000	0.000	0.000	0.000
154	A	223	VAL	0	-0.033	-0.026	20.545	0.025	0.025	0.000	0.000	0.000	0.000
155	A	224	ILE	0	0.015	0.012	20.441	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	225	SER	0	-0.010	-0.012	22.453	0.030	0.030	0.000	0.000	0.000	0.000
157	A	226	VAL	0	0.044	0.028	23.498	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	227	ASN	0	-0.062	-0.033	25.765	0.016	0.016	0.000	0.000	0.000	0.000
159	A	228	GLY	0	0.038	0.034	28.650	0.006	0.006	0.000	0.000	0.000	0.000
160	A	229	GLY	0	0.016	0.030	28.231	0.009	0.009	0.000	0.000	0.000	0.000
161	A	230	SER	0	0.008	-0.026	27.948	0.009	0.009	0.000	0.000	0.000	0.000
162	A	231	ILE	0	-0.004	0.003	23.905	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	232	SER	0	0.006	0.004	24.840	0.020	0.020	0.000	0.000	0.000	0.000
164	A	233	LEU	0	-0.033	-0.009	22.691	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	234	LEU	0	-0.010	-0.019	24.138	0.016	0.016	0.000	0.000	0.000	0.000
166	A	235	ALA	0	0.028	0.014	24.297	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	236	GLY	0	-0.008	-0.024	25.733	0.012	0.012	0.000	0.000	0.000	0.000
168	A	237	GLN	0	-0.057	-0.039	26.158	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	238	LYS	1	0.859	0.918	27.608	0.081	0.081	0.000	0.000	0.000	0.000
170	A	239	ILE	0	0.003	0.007	26.295	0.004	0.004	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.031	-0.015	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.032	-0.012	24.876	0.002	0.002	0.000	0.000	0.000	0.000
173	A	242	SER	0	0.023	0.004	29.356	0.000	0.000	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.819	-0.902	27.901	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	244	ILE	0	-0.037	-0.026	22.216	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	245	ILE	0	-0.006	0.003	24.810	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	246	ASN	0	-0.030	-0.008	27.157	0.007	0.007	0.000	0.000	0.000	0.000
178	A	247	PRO	0	-0.018	0.020	26.969	0.009	0.009	0.000	0.000	0.000	0.000
179	A	248	THR	0	0.040	0.010	29.828	0.004	0.004	0.000	0.000	0.000	0.000
180	A	249	ILE	0	-0.006	-0.016	29.871	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	250	THR	0	-0.001	-0.003	32.145	0.004	0.004	0.000	0.000	0.000	0.000
182	A	251	TYR	0	0.013	0.003	32.338	0.006	0.006	0.000	0.000	0.000	0.000
183	A	252	SER	0	0.008	0.010	31.478	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	253	ILE	0	-0.017	0.004	31.397	0.006	0.006	0.000	0.000	0.000	0.000
185	A	254	ALA	0	0.000	0.011	30.507	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	255	ALA	0	0.015	0.017	30.319	0.007	0.007	0.000	0.000	0.000	0.000
187	A	256	PRO	0	0.045	0.005	31.244	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	257	GLU	-1	-0.875	-0.938	28.281	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	258	ASN	0	-0.040	0.002	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	259	GLU	-1	-0.811	-0.886	26.584	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	260	ALA	0	0.004	0.000	25.653	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	261	VAL	0	-0.013	-0.016	25.246	0.010	0.010	0.000	0.000	0.000	0.000
193	A	262	ASN	0	0.005	-0.007	24.922	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	263	LEU	0	-0.009	-0.017	24.826	0.013	0.013	0.000	0.000	0.000	0.000
195	A	264	GLY	0	0.031	0.039	24.487	0.006	0.006	0.000	0.000	0.000	0.000
196	A	265	ASP	-1	-0.821	-0.906	25.072	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	266	ILE	0	-0.020	-0.010	24.798	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	267	PHE	0	0.012	0.004	26.617	0.015	0.015	0.000	0.000	0.000	0.000
199	A	268	ALA	0	0.043	0.002	27.532	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	269	LYS	1	0.828	0.922	26.945	0.163	0.163	0.000	0.000	0.000	0.000
201	A	270	GLY	0	0.055	0.024	32.310	0.002	0.002	0.000	0.000	0.000	0.000
202	A	271	GLY	0	-0.034	-0.013	31.891	0.005	0.005	0.000	0.000	0.000	0.000
203	A	272	ASN	0	-0.023	-0.012	31.385	0.011	0.011	0.000	0.000	0.000	0.000
204	A	273	ILE	0	0.002	0.001	28.809	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	274	ASN	0	-0.014	-0.002	29.169	0.016	0.016	0.000	0.000	0.000	0.000
206	A	275	VAL	0	0.010	0.001	28.088	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	276	ARG	1	0.768	0.855	28.762	0.100	0.100	0.000	0.000	0.000	0.000
208	A	277	ALA	0	0.011	0.012	28.508	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	278	ALA	0	-0.002	0.014	30.185	0.006	0.006	0.000	0.000	0.000	0.000
210	A	279	THR	0	-0.015	-0.006	31.315	0.007	0.007	0.000	0.000	0.000	0.000
211	A	280	ILE	0	-0.038	-0.013	30.425	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	281	ARG	1	0.821	0.887	29.898	0.095	0.095	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.041	-0.028	29.688	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	283	GLN	0	-0.004	-0.012	30.214	0.009	0.009	0.000	0.000	0.000	0.000
215	A	284	GLY	0	0.035	0.046	29.174	0.004	0.004	0.000	0.000	0.000	0.000
216	A	285	LYS	1	0.803	0.887	29.445	0.132	0.132	0.000	0.000	0.000	0.000
217	A	286	LEU	0	-0.014	0.001	28.995	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	287	SER	0	-0.018	-0.043	30.739	0.008	0.008	0.000	0.000	0.000	0.000
219	A	288	ALA	0	0.002	-0.010	31.440	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	289	ASP	-1	-0.801	-0.824	33.834	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	290	SER	0	-0.012	-0.019	35.108	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	291	VAL	0	-0.008	-0.009	36.639	0.004	0.004	0.000	0.000	0.000	0.000
223	A	292	SER	0	-0.003	-0.003	38.726	0.005	0.005	0.000	0.000	0.000	0.000
224	A	293	LYS	1	0.874	0.910	40.331	0.059	0.059	0.000	0.000	0.000	0.000
225	A	294	ASP	-1	-0.876	-0.913	40.988	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	295	LYS	1	0.871	0.940	33.515	0.103	0.103	0.000	0.000	0.000	0.000
227	A	296	SER	0	0.002	-0.006	39.246	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	297	GLY	0	0.031	0.033	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	298	ASN	0	-0.084	-0.047	35.415	0.010	0.010	0.000	0.000	0.000	0.000
230	A	299	ILE	0	0.012	0.009	33.101	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	300	VAL	0	0.016	0.008	33.754	0.007	0.007	0.000	0.000	0.000	0.000
232	A	301	LEU	0	-0.018	-0.016	31.978	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	302	SER	0	0.004	0.002	33.451	0.006	0.006	0.000	0.000	0.000	0.000
234	A	303	ALA	0	0.012	-0.007	33.544	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	304	LYS	1	0.904	0.949	35.003	0.073	0.073	0.000	0.000	0.000	0.000
236	A	305	GLU	-1	-0.738	-0.854	34.577	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	306	GLY	0	0.007	0.007	35.922	0.003	0.003	0.000	0.000	0.000	0.000
238	A	307	GLU	-1	-0.931	-0.943	35.894	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	308	ALA	0	0.018	0.000	35.095	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	309	GLU	-1	-0.838	-0.898	34.361	-0.074	-0.074	0.000	0.000	0.000	0.000
241	A	310	ILE	0	-0.011	-0.028	34.689	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	311	GLY	0	0.067	0.040	35.009	0.006	0.006	0.000	0.000	0.000	0.000
243	A	312	GLY	0	0.011	0.015	33.939	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	313	VAL	0	-0.037	-0.022	34.012	0.005	0.005	0.000	0.000	0.000	0.000
245	A	314	ILE	0	0.010	0.007	33.992	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	315	SER	0	-0.031	-0.051	35.185	0.008	0.008	0.000	0.000	0.000	0.000
247	A	316	ALA	0	0.019	-0.003	35.728	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	317	GLN	0	0.014	0.021	38.001	0.007	0.007	0.000	0.000	0.000	0.000
249	A	318	ASN	0	0.010	-0.029	39.729	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	319	GLN	0	-0.032	-0.020	42.221	0.007	0.007	0.000	0.000	0.000	0.000
251	A	320	GLN	0	-0.029	-0.011	43.079	0.005	0.005	0.000	0.000	0.000	0.000
252	A	321	ALA	0	-0.024	-0.019	44.748	0.003	0.003	0.000	0.000	0.000	0.000
253	A	322	LYS	1	0.894	0.963	45.831	0.057	0.057	0.000	0.000	0.000	0.000
254	A	323	GLY	0	0.023	0.037	42.901	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	324	GLY	0	0.000	-0.020	39.873	0.001	0.001	0.000	0.000	0.000	0.000
256	A	325	LYS	1	0.851	0.915	39.828	0.066	0.066	0.000	0.000	0.000	0.000
257	A	326	LEU	0	0.008	0.009	36.869	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	327	MET	0	0.001	0.021	38.342	0.006	0.006	0.000	0.000	0.000	0.000
259	A	328	ILE	0	0.005	0.009	36.995	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	329	THR	0	0.007	0.004	38.080	0.005	0.005	0.000	0.000	0.000	0.000
261	A	330	GLY	0	0.063	0.015	37.793	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	331	ASP	-1	-0.796	-0.863	39.146	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	332	LYS	1	0.856	0.915	39.986	0.056	0.056	0.000	0.000	0.000	0.000
264	A	333	VAL	0	0.037	0.027	39.560	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	334	THR	0	-0.028	-0.030	39.798	0.005	0.005	0.000	0.000	0.000	0.000
266	A	335	LEU	0	-0.038	-0.001	39.515	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	336	LYS	1	0.886	0.916	37.972	0.070	0.070	0.000	0.000	0.000	0.000
268	A	337	THR	0	-0.037	-0.039	41.029	0.000	0.000	0.000	0.000	0.000	0.000
269	A	338	GLY	0	-0.054	-0.026	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	339	ALA	0	-0.047	-0.001	38.819	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	340	VAL	0	-0.018	-0.014	38.817	0.004	0.004	0.000	0.000	0.000	0.000
272	A	341	ILE	0	0.008	0.011	38.729	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	342	ASP	-1	-0.813	-0.879	39.736	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	343	LEU	0	-0.012	-0.005	39.635	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	344	SER	0	0.005	-0.009	42.440	0.003	0.003	0.000	0.000	0.000	0.000
276	A	345	GLY	0	0.068	0.006	43.779	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.763	0.880	46.065	0.051	0.051	0.000	0.000	0.000	0.000
278	A	347	GLU	-1	-0.858	-0.923	48.522	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	348	GLY	0	0.051	0.040	47.268	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	349	GLY	0	-0.032	-0.014	44.286	0.001	0.001	0.000	0.000	0.000	0.000
281	A	350	GLU	-1	-0.877	-0.934	44.012	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	351	THR	0	-0.039	-0.031	41.922	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	352	TYR	0	-0.032	-0.012	42.887	0.003	0.003	0.000	0.000	0.000	0.000
284	A	353	LEU	0	-0.011	-0.020	41.258	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	354	GLY	0	0.044	0.010	42.603	0.003	0.003	0.000	0.000	0.000	0.000
286	A	355	GLY	0	0.050	0.025	44.138	0.002	0.002	0.000	0.000	0.000	0.000
287	A	356	ASP	-1	-0.795	-0.884	46.053	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	357	GLU	-1	-0.773	-0.853	48.590	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	358	ARG	1	0.818	0.883	52.262	0.039	0.039	0.000	0.000	0.000	0.000
290	A	359	GLY	0	0.012	0.022	50.773	0.001	0.001	0.000	0.000	0.000	0.000
291	A	360	GLU	-1	-0.854	-0.898	51.842	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	361	GLY	0	0.020	0.001	48.270	0.000	0.000	0.000	0.000	0.000	0.000
293	A	362	LYS	1	0.739	0.839	48.816	0.044	0.044	0.000	0.000	0.000	0.000
294	A	363	ASN	0	-0.071	-0.057	45.460	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	364	GLY	0	-0.003	0.004	44.389	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	365	ILE	0	-0.065	-0.003	42.721	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	366	GLN	0	-0.020	-0.024	39.818	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	367	LEU	0	0.007	0.009	43.366	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	368	ALA	0	-0.037	-0.008	43.379	0.000	0.000	0.000	0.000	0.000	0.000
300	A	369	LYS	1	0.875	0.919	44.306	0.051	0.051	0.000	0.000	0.000	0.000
301	A	370	LYS	1	0.906	0.956	44.684	0.051	0.051	0.000	0.000	0.000	0.000
302	A	371	THR	0	-0.012	-0.029	44.449	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	372	SER	0	-0.039	-0.015	44.568	0.004	0.004	0.000	0.000	0.000	0.000
304	A	373	LEU	0	-0.009	0.004	44.331	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	374	GLU	-1	-0.827	-0.920	43.018	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	375	LYS	1	0.963	0.991	46.246	0.040	0.040	0.000	0.000	0.000	0.000
307	A	376	GLY	0	-0.011	-0.008	46.296	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	377	SER	0	-0.038	-0.007	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	378	THR	0	-0.007	-0.009	43.565	0.004	0.004	0.000	0.000	0.000	0.000
310	A	379	ILE	0	-0.001	0.009	43.386	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	380	ASN	0	0.009	0.005	44.275	0.006	0.006	0.000	0.000	0.000	0.000
312	A	381	VAL	0	-0.002	0.005	44.840	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	382	SER	0	-0.010	-0.019	47.132	0.002	0.002	0.000	0.000	0.000	0.000
314	A	383	GLY	0	0.011	-0.012	48.197	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	384	LYS	1	0.851	0.938	47.201	0.058	0.058	0.000	0.000	0.000	0.000
316	A	385	GLU	-1	-0.854	-0.915	52.020	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	386	LYS	1	0.847	0.910	52.796	0.046	0.046	0.000	0.000	0.000	0.000
318	A	387	GLY	0	0.053	0.050	51.664	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	388	GLY	0	-0.051	-0.024	48.956	0.001	0.001	0.000	0.000	0.000	0.000
320	A	389	ARG	1	0.768	0.844	48.468	0.051	0.051	0.000	0.000	0.000	0.000
321	A	390	ALA	0	0.011	0.002	47.465	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	391	ILE	0	-0.033	0.004	47.462	0.003	0.003	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.016	-0.017	46.674	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	393	TRP	0	0.050	0.049	47.305	0.002	0.002	0.000	0.000	0.000	0.000
325	A	394	GLY	0	0.001	0.005	47.013	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	395	ASP	-1	-0.884	-0.924	48.633	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.014	0.000	49.713	0.002	0.002	0.000	0.000	0.000	0.000
328	A	397	ALA	0	0.042	0.018	49.156	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	398	LEU	0	-0.045	-0.021	48.602	0.002	0.002	0.000	0.000	0.000	0.000
330	A	399	ILE	0	0.024	0.003	49.074	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	400	ASP	-1	-0.746	-0.863	49.550	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	401	GLY	0	0.020	0.024	48.027	0.000	0.000	0.000	0.000	0.000	0.000
333	A	402	ASN	0	-0.030	-0.019	48.244	0.000	0.000	0.000	0.000	0.000	0.000
334	A	403	ILE	0	0.010	-0.001	48.087	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	404	ASN	0	0.094	0.049	49.034	0.004	0.004	0.000	0.000	0.000	0.000
336	A	405	ALA	0	-0.010	-0.006	49.593	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	406	GLN	0	0.028	-0.001	51.903	0.003	0.003	0.000	0.000	0.000	0.000
338	A	407	GLY	0	0.036	0.010	52.744	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	408	SER	0	-0.039	-0.011	54.989	0.000	0.000	0.000	0.000	0.000	0.000
340	A	409	GLY	0	-0.039	-0.011	57.021	0.000	0.000	0.000	0.000	0.000	0.000
341	A	410	ASP	-1	-0.822	-0.914	60.633	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	411	ILE	0	0.065	0.032	56.547	0.000	0.000	0.000	0.000	0.000	0.000
343	A	412	ALA	0	0.012	0.002	60.046	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	413	LYS	1	0.845	0.935	61.925	0.033	0.033	0.000	0.000	0.000	0.000
345	A	414	THR	0	-0.087	-0.038	57.326	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	415	GLY	0	0.040	0.012	56.059	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	416	GLY	0	-0.009	-0.009	53.277	0.000	0.000	0.000	0.000	0.000	0.000
348	A	417	PHE	0	-0.063	-0.030	53.010	0.001	0.001	0.000	0.000	0.000	0.000
349	A	418	VAL	0	0.022	-0.004	51.318	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	419	GLU	-1	-0.811	-0.889	52.013	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	420	THR	0	-0.018	-0.012	50.822	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	421	SER	0	0.011	0.007	52.067	0.002	0.002	0.000	0.000	0.000	0.000
353	A	422	GLY	0	0.078	0.012	51.910	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	HIS	0	-0.073	-0.019	52.517	0.002	0.002	0.000	0.000	0.000	0.000
355	A	424	ASP	-1	-0.951	-0.960	54.564	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	425	LEU	0	-0.019	-0.005	53.666	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	426	PHE	0	-0.036	-0.028	53.622	0.002	0.002	0.000	0.000	0.000	0.000
358	A	427	ILE	0	0.008	0.002	53.946	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	428	LYS	1	0.828	0.899	50.214	0.043	0.043	0.000	0.000	0.000	0.000
360	A	429	ASP	-1	-0.880	-0.952	55.337	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	430	ASN	0	-0.121	-0.074	52.239	0.001	0.001	0.000	0.000	0.000	0.000
362	A	431	ALA	0	-0.016	0.017	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	432	ILE	0	-0.028	-0.011	52.904	0.002	0.002	0.000	0.000	0.000	0.000
364	A	433	VAL	0	0.000	0.002	52.797	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	434	ASP	-1	-0.920	-0.945	53.836	-0.040	-0.040	0.000	0.000	0.000	0.000
366	A	435	ALA	0	-0.010	-0.028	54.422	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	436	LYS	1	0.872	0.964	56.320	0.037	0.037	0.000	0.000	0.000	0.000
368	A	437	GLU	-1	-0.953	-0.998	57.704	-0.034	-0.034	0.000	0.000	0.000	0.000
369	A	438	TRP	0	0.007	-0.013	54.738	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	439	LEU	0	-0.008	-0.006	56.699	0.001	0.001	0.000	0.000	0.000	0.000
371	A	440	LEU	0	-0.019	-0.019	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	441	ASP	-1	-0.950	-0.979	55.836	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:GLY)