FMO DATABASE

FMODB ID: R97K8

Calculation Name: 3DAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y613

Base Structure: X-ray

Registration Date: 2023-09-20

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4484552.870282
FMO2-HF: Nuclear repulsion	4359420.699429
FMO2-HF: Total energy	-125132.170853
FMO2-MP2: Total energy	-125500.997011

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-39.551	-45.824	29.154	-13.672	-9.209	-0.102

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.041

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	16	VAL	0	0.024	0.024	3.251	0.070	3.223	0.065	-1.648	-1.570	0.007
4	A	17	THR	0	-0.055	-0.050	5.732	-0.784	-0.764	-0.001	-0.001	-0.018	0.000
5	A	18	VAL	0	0.036	0.025	9.516	0.145	0.145	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.826	0.906	12.086	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	20	VAL	0	0.023	0.009	15.268	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	21	GLN	0	-0.028	-0.034	17.773	0.031	0.031	0.000	0.000	0.000	0.000
9	A	22	TYR	0	0.000	-0.009	21.055	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.010	-0.011	23.885	0.022	0.022	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.809	-0.888	26.336	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.744	-0.841	26.963	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	26	THR	0	-0.007	-0.013	30.098	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.849	-0.922	31.792	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	28	PRO	0	-0.026	-0.014	32.431	0.006	0.006	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.053	-0.026	34.527	0.006	0.006	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.030	-0.003	35.877	0.007	0.007	0.000	0.000	0.000	0.000
18	A	31	SER	0	-0.061	-0.036	36.876	0.003	0.003	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.033	0.022	33.254	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.032	-0.022	31.196	0.013	0.013	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.002	-0.012	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	35	PRO	0	0.052	0.013	23.890	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.888	-0.914	25.945	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	37	PRO	0	-0.003	-0.008	23.564	0.014	0.014	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.865	0.927	25.121	0.060	0.060	0.000	0.000	0.000	0.000
26	A	39	ARG	1	0.894	0.947	24.018	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	40	DAL	0	0.017	0.016	20.452	0.014	0.014	0.000	0.000	0.000	0.000
28	A	41	PRO	0	0.007	0.019	20.042	0.028	0.028	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.030	-0.024	14.252	0.034	0.034	0.000	0.000	0.000	0.000
30	A	43	CYS	0	0.018	0.014	13.085	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.019	-0.006	9.816	0.088	0.088	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.005	-0.001	8.651	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	46	ASP	-1	-0.824	-0.917	5.053	-4.619	-4.575	-0.001	-0.016	-0.027	0.000
34	A	47	GLY	0	0.031	0.021	3.228	1.061	1.787	0.025	-0.341	-0.410	0.001
35	A	48	ALA	0	0.010	-0.003	3.350	0.495	0.936	0.008	-0.087	-0.363	0.000
36	A	49	LEU	0	-0.027	-0.014	4.936	1.242	1.314	-0.001	-0.003	-0.067	0.000
37	A	50	PRO	0	0.034	0.022	8.158	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.034	-0.004	10.639	0.121	0.121	0.000	0.000	0.000	0.000
39	A	52	GLY	0	0.035	0.034	12.785	0.119	0.119	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.058	-0.027	12.973	0.104	0.104	0.000	0.000	0.000	0.000
41	A	54	GLN	0	-0.063	-0.047	8.091	0.291	0.291	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.048	0.022	13.754	0.110	0.110	0.000	0.000	0.000	0.000
43	A	56	PRO	0	0.042	0.015	16.796	0.079	0.079	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.064	-0.015	15.390	0.065	0.065	0.000	0.000	0.000	0.000
45	A	58	VAL	0	0.045	0.016	15.409	0.066	0.066	0.000	0.000	0.000	0.000
46	A	59	HIS	0	-0.007	-0.007	18.043	0.028	0.028	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.902	0.926	19.198	0.354	0.354	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.077	-0.026	17.562	0.032	0.032	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.041	-0.026	20.308	0.034	0.034	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.038	-0.008	23.282	0.016	0.016	0.000	0.000	0.000	0.000
51	A	64	ALA	0	-0.004	0.009	24.727	0.010	0.010	0.000	0.000	0.000	0.000
52	A	65	PRO	0	-0.024	-0.003	26.617	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	66	LEU	0	0.005	0.022	25.135	0.005	0.005	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.804	0.886	27.515	0.190	0.190	0.000	0.000	0.000	0.000
55	A	68	LEU	0	-0.003	-0.007	21.405	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.871	-0.937	23.725	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.785	-0.876	25.556	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.061	-0.030	22.186	0.011	0.011	0.000	0.000	0.000	0.000
59	A	72	ALA	0	0.021	0.018	20.042	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.016	-0.012	14.369	0.027	0.027	0.000	0.000	0.000	0.000
61	A	74	GLN	0	0.031	0.030	17.818	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.017	0.008	13.755	0.031	0.031	0.000	0.000	0.000	0.000
63	A	76	SER	0	-0.037	-0.023	16.488	0.034	0.034	0.000	0.000	0.000	0.000
64	A	77	PRO	0	-0.053	-0.042	15.983	0.006	0.006	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.013	0.002	16.695	0.009	0.009	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.018	0.029	19.538	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	80	TYR	0	0.005	-0.001	13.920	0.029	0.029	0.000	0.000	0.000	0.000
68	A	81	TYR	0	-0.022	-0.040	17.380	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.036	-0.019	11.976	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.819	-0.901	14.828	-0.632	-0.632	0.000	0.000	0.000	0.000
71	A	84	THR	0	0.013	-0.017	14.516	-0.111	-0.111	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.988	-0.992	15.895	-0.518	-0.518	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.005	0.012	12.030	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.065	-0.059	7.329	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.034	-0.023	6.179	0.404	0.404	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.768	-0.867	1.631	-36.216	-48.298	28.820	-10.868	-5.870	-0.115
77	A	90	GLU	-1	-0.857	-0.884	6.302	-0.852	-0.852	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.001	0.008	9.438	0.509	0.509	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.843	0.890	4.873	2.721	2.721	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.923	-0.941	9.719	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.044	-0.007	12.949	0.135	0.135	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.062	-0.050	8.512	0.076	0.076	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.851	-0.927	7.431	-0.646	-0.646	0.000	0.000	0.000	0.000
84	A	97	GLY	0	-0.023	0.004	10.165	0.160	0.160	0.000	0.000	0.000	0.000
85	A	98	PHE	0	0.016	0.000	8.265	0.121	0.121	0.000	0.000	0.000	0.000
86	A	99	TYR	0	0.032	0.008	2.395	-2.053	-0.700	0.239	-0.708	-0.884	0.005
87	A	100	GLU	-1	-0.875	-0.921	9.157	0.416	0.416	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.874	-0.933	12.374	0.278	0.278	0.000	0.000	0.000	0.000
89	A	102	ILE	0	0.036	0.017	6.018	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.047	-0.019	9.032	0.152	0.152	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.821	0.896	10.139	-0.514	-0.514	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.009	0.009	12.148	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.804	0.890	12.743	-0.325	-0.325	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.912	0.949	11.873	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.071	0.066	10.663	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	109	THR	0	-0.021	-0.019	13.709	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.030	0.027	12.761	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.035	-0.024	16.367	0.029	0.029	0.000	0.000	0.000	0.000
99	A	112	LEU	0	0.006	0.006	19.475	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.743	0.827	20.744	0.217	0.217	0.000	0.000	0.000	0.000
101	A	114	THR	0	0.041	-0.002	23.456	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.038	-0.027	23.467	0.012	0.012	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.009	0.005	24.143	0.021	0.021	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.103	0.063	27.096	0.019	0.019	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.014	0.016	28.431	0.019	0.019	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.820	0.887	25.566	0.203	0.203	0.000	0.000	0.000	0.000
107	A	120	VAL	0	-0.013	-0.003	31.113	0.016	0.016	0.000	0.000	0.000	0.000
108	A	121	ASN	0	-0.043	-0.031	32.636	0.016	0.016	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.091	0.052	34.334	0.010	0.010	0.000	0.000	0.000	0.000
110	A	123	ILE	0	-0.067	-0.042	33.856	0.011	0.011	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.006	0.001	36.647	0.010	0.010	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.913	-0.959	37.649	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.833	0.942	40.018	0.088	0.088	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.015	-0.015	40.879	0.007	0.007	0.000	0.000	0.000	0.000
115	A	128	TYR	0	0.013	0.008	41.468	0.007	0.007	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.058	-0.038	44.065	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.043	-0.016	44.811	0.004	0.004	0.000	0.000	0.000	0.000
118	A	131	SER	0	0.036	-0.002	47.404	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.053	0.023	50.734	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	PRO	0	-0.043	-0.040	50.964	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.859	-0.907	44.900	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.055	0.044	46.227	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.940	0.979	46.614	0.045	0.045	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.933	0.966	44.183	0.058	0.058	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.026	0.008	42.301	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.041	0.014	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.096	-0.046	43.133	0.000	0.000	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.009	-0.019	39.604	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.022	0.029	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.870	0.942	37.674	0.060	0.060	0.000	0.000	0.000	0.000
131	A	144	GLN	0	-0.071	-0.044	35.541	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.024	0.016	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	146	PHE	0	0.015	-0.004	32.765	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	147	GLN	0	-0.035	-0.012	32.696	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	148	GLU	-1	-0.919	-0.958	31.224	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.791	-0.853	26.748	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	150	LYS	1	0.973	0.990	26.862	0.110	0.110	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.855	-0.926	24.025	-0.197	-0.197	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.013	-0.008	27.052	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.049	-0.016	29.872	0.004	0.004	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.027	0.014	27.851	0.006	0.006	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.789	-0.907	27.599	-0.213	-0.213	0.000	0.000	0.000	0.000
143	A	156	PHE	0	-0.026	-0.007	30.574	0.008	0.008	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.052	-0.023	33.891	0.008	0.008	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.080	-0.030	29.978	0.011	0.011	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.022	-0.019	32.968	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	GLU	-1	-0.768	-0.836	35.373	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	161	GLY	0	0.055	0.020	37.516	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	LEU	0	-0.017	-0.019	38.810	0.007	0.007	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.018	-0.016	41.083	0.007	0.007	0.000	0.000	0.000	0.000
151	A	164	CYS	0	-0.080	-0.006	41.481	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	LEU	0	0.005	-0.001	40.685	0.005	0.005	0.000	0.000	0.000	0.000
153	A	166	ILE	0	-0.002	0.003	44.362	0.005	0.005	0.000	0.000	0.000	0.000
154	A	167	ARG	1	0.768	0.844	43.532	0.094	0.094	0.000	0.000	0.000	0.000
155	A	168	VAL	0	0.004	0.009	45.520	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	GLY	0	-0.013	-0.014	48.394	0.003	0.003	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.031	-0.019	49.864	0.004	0.004	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.021	-0.008	52.648	0.003	0.003	0.000	0.000	0.000	0.000
159	A	172	ALA	0	0.005	0.014	52.030	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.871	-0.940	53.803	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	174	HIS	0	0.034	0.002	53.254	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.045	-0.014	52.248	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	TYR	0	0.028	-0.002	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.042	0.025	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.016	0.012	48.671	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.078	-0.057	45.765	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	ILE	0	0.060	0.045	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	LEU	0	0.008	0.010	43.846	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.900	0.953	43.694	0.050	0.050	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.002	0.004	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	184	LEU	0	0.022	0.007	39.441	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.052	0.016	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.067	-0.034	35.197	0.006	0.006	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.003	0.015	35.799	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.020	-0.012	35.972	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.065	-0.013	36.132	0.003	0.003	0.000	0.000	0.000	0.000
177	A	190	PHE	0	-0.029	-0.022	31.537	0.000	0.000	0.000	0.000	0.000	0.000
178	A	191	VAL	0	0.054	0.029	31.277	0.001	0.001	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.855	-0.930	29.214	-0.155	-0.155	0.000	0.000	0.000	0.000
180	A	193	GLY	0	0.025	0.005	32.486	0.001	0.001	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.037	-0.006	35.475	0.005	0.005	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.012	-0.013	33.264	0.004	0.004	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.036	0.008	36.209	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.033	-0.042	37.538	0.004	0.004	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.055	-0.019	39.714	0.004	0.004	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.012	0.007	39.372	0.003	0.003	0.000	0.000	0.000	0.000
187	A	200	HIS	0	0.005	0.009	41.343	0.006	0.006	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.023	-0.009	43.130	0.004	0.004	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.865	-0.930	46.745	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.008	-0.026	43.828	0.003	0.003	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.010	0.003	45.004	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	GLN	0	0.016	0.027	48.521	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	TRP	0	-0.004	0.014	47.058	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.009	0.003	46.293	0.003	0.003	0.000	0.000	0.000	0.000
195	A	208	TYR	0	0.103	0.047	50.791	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.023	-0.024	54.003	0.003	0.003	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.039	-0.025	50.713	0.002	0.002	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.090	-0.040	53.948	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ALA	0	0.022	0.014	56.475	0.002	0.002	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.043	-0.015	56.560	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LEU	0	0.025	0.001	58.721	0.001	0.001	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.018	0.007	55.979	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.833	0.861	57.125	0.028	0.028	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.027	-0.007	51.618	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	VAL	0	-0.005	0.006	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	VAL	0	0.052	0.042	52.811	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	220	LYS	1	0.828	0.898	52.637	0.032	0.032	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.095	-0.061	47.903	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.029	0.010	49.143	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.049	0.020	50.196	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.889	0.947	48.262	0.038	0.038	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.016	-0.006	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	LEU	0	0.005	0.005	46.126	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.015	0.002	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.022	-0.020	42.392	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	PHE	0	0.002	-0.002	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.002	-0.001	44.578	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.791	-0.896	45.938	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.046	-0.007	36.414	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.000	-0.009	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.879	-0.925	43.384	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	235	ASN	0	0.000	-0.021	42.960	0.001	0.001	0.000	0.000	0.000	0.000
223	A	236	ASN	0	-0.029	-0.033	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.029	0.031	46.142	0.001	0.001	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.044	0.023	48.712	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.064	-0.022	44.257	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.012	-0.006	48.723	0.000	0.000	0.000	0.000	0.000	0.000
228	A	241	ILE	0	0.062	0.032	50.746	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.913	0.960	46.386	0.069	0.069	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.010	-0.007	50.406	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.020	-0.005	52.477	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	ASN	0	0.035	0.006	55.844	0.002	0.002	0.000	0.000	0.000	0.000
233	A	246	SER	0	-0.001	0.009	54.126	0.000	0.000	0.000	0.000	0.000	0.000
234	A	247	VAL	0	-0.031	-0.008	54.635	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	ALA	0	0.011	0.029	57.209	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.010	-0.012	58.995	0.001	0.001	0.000	0.000	0.000	0.000
237	A	250	THR	0	-0.108	-0.058	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.070	-0.058	59.680	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.047	-0.005	62.436	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.028	-0.007	63.210	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	PRO	0	0.022	0.010	63.699	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	255	PRO	0	0.071	0.031	60.378	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	TRP	0	0.073	0.019	55.259	0.001	0.001	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.042	0.044	60.779	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	ASN	0	-0.087	-0.057	57.952	0.002	0.002	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.019	0.006	56.331	0.001	0.001	0.000	0.000	0.000	0.000
247	A	260	VAL	0	0.048	0.025	60.421	0.001	0.001	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.009	-0.004	63.338	0.002	0.002	0.000	0.000	0.000	0.000
249	A	262	ILE	0	-0.051	-0.015	58.603	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	LEU	0	-0.001	-0.013	61.686	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.810	-0.909	64.689	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	265	GLU	-1	-0.829	-0.900	65.808	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.834	0.906	66.976	0.030	0.030	0.000	0.000	0.000	0.000
254	A	267	ASN	0	-0.069	-0.030	65.623	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	268	GLY	0	-0.013	0.003	67.718	0.001	0.001	0.000	0.000	0.000	0.000
256	A	269	ALA	0	-0.019	-0.008	67.137	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.750	-0.854	61.155	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.071	0.024	62.293	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.748	-0.811	55.131	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	273	LEU	0	0.005	-0.009	57.354	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.017	0.032	58.717	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	VAL	0	0.041	0.029	56.019	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	TYR	0	-0.053	-0.045	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.009	-0.004	55.302	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	278	VAL	0	0.017	0.005	57.625	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	THR	0	-0.039	-0.027	53.084	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LEU	0	-0.026	-0.007	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.010	0.022	54.155	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	282	ASN	0	0.003	-0.021	56.462	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.754	0.851	49.775	0.037	0.037	0.000	0.000	0.000	0.000
271	A	284	THR	0	-0.029	-0.028	51.991	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	285	LEU	0	0.013	0.002	53.280	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.054	-0.026	53.176	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.033	-0.007	49.639	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.037	-0.007	51.021	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	289	PRO	0	-0.033	-0.009	51.622	0.002	0.002	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.860	-0.913	53.698	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	291	GLN	0	0.003	-0.021	57.315	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.936	-0.958	60.308	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	293	SER	0	-0.045	-0.057	56.395	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.027	-0.013	58.473	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	TYR	0	-0.018	-0.035	59.745	0.000	0.000	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.966	-0.972	60.053	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	297	VAL	0	-0.057	-0.028	57.411	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	THR	0	0.022	0.002	60.855	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	ASP	-1	-0.859	-0.927	63.670	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.019	-0.009	63.206	0.001	0.001	0.000	0.000	0.000	0.000
288	A	301	LEU	0	-0.013	-0.002	60.898	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	GLU	-1	-0.768	-0.884	65.257	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	303	GLN	0	-0.097	-0.035	68.674	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.109	-0.084	64.352	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	GLY	0	-0.004	0.004	69.179	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	MET	0	-0.044	-0.008	63.115	0.001	0.001	0.000	0.000	0.000	0.000
294	A	307	GLU	-1	-0.818	-0.911	67.831	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	308	ALA	0	0.051	0.025	70.260	0.001	0.001	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.048	-0.027	67.274	0.001	0.001	0.000	0.000	0.000	0.000
297	A	310	VAL	0	0.025	0.023	66.241	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	GLN	0	-0.018	-0.006	68.833	0.001	0.001	0.000	0.000	0.000	0.000
299	A	312	ARG	1	0.835	0.921	69.684	0.023	0.023	0.000	0.000	0.000	0.000
300	A	313	HIS	1	0.775	0.878	67.683	0.024	0.024	0.000	0.000	0.000	0.000
301	A	314	LEU	0	0.054	0.039	67.091	0.001	0.001	0.000	0.000	0.000	0.000
302	A	315	GLY	0	0.024	0.019	70.735	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	THR	0	-0.061	-0.028	72.045	0.001	0.001	0.000	0.000	0.000	0.000
304	A	317	ALA	0	-0.001	-0.020	71.854	0.000	0.000	0.000	0.000	0.000	0.000
305	A	318	GLY	0	-0.030	-0.014	71.354	0.000	0.000	0.000	0.000	0.000	0.000
306	A	319	THR	0	-0.093	-0.058	66.740	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.826	-0.927	62.088	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.028	0.018	62.604	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ASP	-1	-0.861	-0.914	58.365	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.041	-0.031	60.521	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	ARG	1	0.822	0.903	62.273	0.017	0.017	0.000	0.000	0.000	0.000
312	A	325	THR	0	-0.009	-0.011	59.839	0.000	0.000	0.000	0.000	0.000	0.000
313	A	326	GLN	0	0.016	0.006	56.093	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.004	0.002	60.537	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	VAL	0	0.010	0.004	63.980	0.000	0.000	0.000	0.000	0.000	0.000
316	A	329	LEU	0	-0.049	-0.023	57.679	0.000	0.000	0.000	0.000	0.000	0.000
317	A	330	TYR	0	-0.001	-0.019	61.138	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-0.844	-0.914	62.409	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.066	-0.041	62.167	0.001	0.001	0.000	0.000	0.000	0.000
320	A	333	ALA	0	0.001	-0.001	60.356	0.000	0.000	0.000	0.000	0.000	0.000
321	A	334	LEU	0	0.023	0.018	62.172	0.000	0.000	0.000	0.000	0.000	0.000
322	A	335	LYS	1	0.834	0.897	64.994	0.020	0.020	0.000	0.000	0.000	0.000
323	A	336	LEU	0	-0.082	-0.036	61.423	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.879	-0.911	60.958	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.832	-0.893	64.454	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	339	GLY	0	-0.169	-0.082	67.678	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)