FMO DATABASE

FMODB ID: 6Y88Z

Calculation Name: 3L6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q88J51

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	-3474091.216322
FMO2-HF: Nuclear repulsion	3364579.077611
FMO2-HF: Total energy	-109512.138711
FMO2-MP2: Total energy	-109833.371949

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-5.16	-2.988	-0.002	-0.803	-1.367	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.017

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	4	SER	0	-0.035	-0.009	3.788	-3.484	-1.765	-0.004	-0.749	-0.965	0.002
4	A	5	ASP	-1	-0.918	-0.967	3.545	-3.558	-3.163	0.003	-0.049	-0.350	0.000
5	A	6	GLU	-1	-0.849	-0.877	4.876	0.691	0.749	-0.001	-0.005	-0.052	0.000
6	A	7	SER	0	-0.002	0.008	8.125	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.027	-0.012	9.308	0.096	0.096	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.906	-0.963	13.018	-0.267	-0.267	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.055	-0.051	15.926	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.802	-0.880	15.499	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.006	-0.007	16.719	0.051	0.051	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.003	-0.011	19.107	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.049	-0.020	21.590	0.018	0.018	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.001	0.003	24.483	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.039	0.024	27.278	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.018	-0.011	29.172	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.049	0.023	32.702	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.016	-0.015	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.062	0.034	31.413	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.096	0.050	29.922	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.072	-0.046	30.035	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.025	-0.009	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.012	0.013	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.066	0.027	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.038	-0.026	27.645	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.052	-0.019	27.374	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.012	0.006	22.468	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.038	0.019	24.857	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.901	0.962	26.458	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.107	-0.078	24.461	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.006	0.016	23.826	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.848	0.946	19.667	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.868	0.932	14.070	0.089	0.089	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.001	-0.007	20.128	0.023	0.023	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.011	0.027	21.445	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.009	-0.005	23.214	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.058	0.020	26.266	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.029	-0.040	28.334	0.013	0.013	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.876	0.920	31.864	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.002	-0.004	34.508	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.068	0.025	34.335	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.026	0.016	35.400	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.915	0.969	35.370	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.038	0.016	31.718	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.009	0.012	33.154	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.001	-0.006	35.055	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.015	0.004	29.540	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.026	0.019	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.060	-0.019	31.265	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.076	-0.051	31.337	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.030	0.024	28.365	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.061	-0.020	26.067	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.029	0.016	23.078	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.034	-0.027	25.838	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	CYS	0	-0.041	-0.004	23.797	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.845	-0.912	26.337	0.085	0.085	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.070	-0.066	26.449	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.059	0.023	25.235	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.936	0.984	22.261	-0.194	-0.194	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.022	0.006	21.600	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.047	0.007	20.870	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.028	0.008	19.905	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.018	-0.020	17.071	0.047	0.047	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.010	0.004	16.061	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.005	-0.005	15.624	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.031	0.028	11.870	0.049	0.049	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.030	0.009	13.873	0.081	0.081	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.039	-0.023	16.881	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.011	0.002	20.569	0.017	0.017	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.002	-0.004	23.404	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.020	-0.024	26.477	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.042	-0.022	29.587	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.051	-0.014	32.542	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.805	-0.915	35.534	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.053	0.006	33.211	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.012	0.009	34.141	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.006	0.004	34.554	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.024	-0.002	28.874	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	HIS	0	0.031	0.016	30.364	0.015	0.015	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.870	-0.915	32.013	0.112	0.112	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.048	-0.040	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.012	-0.018	25.505	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.006	0.024	28.296	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.050	0.015	29.837	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.014	-0.013	28.966	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.002	-0.018	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.002	0.009	24.089	0.022	0.022	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.074	0.030	23.248	0.026	0.026	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.962	0.968	19.914	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.050	-0.022	19.483	0.033	0.033	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.025	0.015	18.924	0.011	0.011	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.015	0.010	16.359	0.049	0.049	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.016	-0.021	11.554	0.095	0.095	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.725	0.862	12.408	-0.516	-0.516	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.031	0.018	14.230	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.039	-0.016	16.706	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.029	0.008	19.718	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.791	-0.892	22.214	0.172	0.172	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.027	-0.048	24.332	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.054	-0.011	28.553	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.034	-0.014	31.337	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.041	-0.026	31.313	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.021	0.023	35.208	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.026	-0.006	33.707	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.899	-0.955	33.774	0.148	0.148	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.775	-0.892	33.680	0.147	0.147	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.023	-0.006	30.031	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.025	0.021	28.575	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.003	0.013	28.724	0.019	0.019	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.013	-0.005	27.475	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.031	0.015	23.773	0.029	0.029	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.013	0.009	24.177	0.032	0.032	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.032	-0.019	25.046	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.012	-0.019	20.591	0.014	0.014	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.022	-0.017	19.392	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.049	-0.023	20.607	0.031	0.031	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.069	-0.018	21.542	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.009	-0.004	17.617	0.017	0.017	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.025	0.035	16.052	0.100	0.100	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.067	-0.043	13.650	0.090	0.090	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.038	-0.043	17.744	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.002	0.004	18.719	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.841	0.925	21.710	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.048	0.009	25.129	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.043	-0.028	26.572	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.026	-0.018	28.662	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.004	0.013	30.838	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.001	-0.002	33.382	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.045	0.015	35.208	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.056	0.005	34.936	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.903	0.963	35.068	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.004	-0.006	35.177	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.051	0.043	29.594	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.009	-0.016	28.730	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.074	-0.017	29.808	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.833	0.894	25.661	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.884	-0.955	30.585	0.039	0.039	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.074	-0.042	31.235	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.054	0.031	29.980	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.030	-0.016	26.518	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.008	0.008	27.738	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.021	0.029	23.115	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.011	-0.022	24.458	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.018	0.016	23.024	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.808	-0.903	16.766	0.686	0.686	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.966	0.973	18.475	-0.317	-0.317	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.910	-0.958	12.581	1.013	1.013	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.011	-0.001	13.826	0.031	0.031	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.015	-0.029	14.977	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.817	-0.895	15.154	0.265	0.265	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.043	0.002	10.028	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	153	HIS	0	-0.017	-0.018	12.437	-0.174	-0.174	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.806	0.892	15.419	-0.281	-0.281	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.022	0.012	16.574	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.033	-0.019	17.221	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.015	-0.017	18.966	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.793	-0.894	21.237	0.118	0.118	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.015	0.011	22.429	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.004	-0.017	24.192	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.027	-0.009	26.061	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.036	-0.006	26.270	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.013	0.037	26.524	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.013	-0.022	22.652	0.013	0.013	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.018	0.013	25.459	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.029	0.003	21.323	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.012	-0.002	24.392	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.032	0.035	25.966	0.022	0.022	0.000	0.000	0.000	0.000
168	A	169	TRP	0	0.019	-0.006	26.205	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.869	-0.932	28.631	0.188	0.188	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.922	-0.981	30.373	0.162	0.162	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.014	0.001	28.487	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.038	0.011	30.604	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.011	0.025	33.202	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.028	-0.001	32.155	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.025	0.005	32.966	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.042	-0.015	34.937	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.002	-0.008	38.067	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.007	0.017	34.725	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.037	-0.045	34.855	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.022	0.005	39.946	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.038	0.021	41.608	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.001	0.005	40.456	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.019	-0.033	40.087	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.015	0.017	44.642	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.041	0.025	45.781	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.062	-0.024	44.448	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.019	0.010	47.953	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.035	-0.018	50.659	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.005	0.003	50.858	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.020	-0.024	48.528	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.771	-0.877	54.076	0.039	0.039	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.017	0.014	56.048	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.020	-0.017	55.368	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.010	0.001	58.084	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.011	-0.005	60.001	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.003	-0.003	61.279	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.923	-0.966	62.246	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.893	0.944	64.026	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.042	-0.006	65.178	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.023	0.001	67.452	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.057	-0.025	64.025	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.028	0.024	63.850	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.111	0.044	57.978	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.057	-0.034	58.818	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.936	0.966	59.206	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	207	THR	0	0.012	-0.007	59.183	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.042	0.034	54.771	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.860	0.919	50.896	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.040	0.023	54.839	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.032	0.035	55.565	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.000	0.011	48.607	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.895	-0.960	52.057	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.051	-0.036	53.358	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.044	-0.031	53.081	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.953	0.988	47.068	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.005	-0.007	48.869	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.053	0.036	50.082	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.033	0.012	47.947	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.026	-0.016	45.461	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.901	-0.946	46.215	0.034	0.034	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.025	0.012	48.374	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.068	-0.051	44.732	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.930	-0.959	42.736	0.044	0.044	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.747	-0.831	44.849	0.042	0.042	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.020	-0.019	46.902	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.010	0.003	40.503	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.881	0.924	43.419	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.736	0.844	44.726	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.027	-0.021	44.041	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.951	-0.964	39.032	0.072	0.072	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.092	-0.041	42.567	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.087	-0.054	44.764	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.856	-0.898	47.464	0.041	0.041	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.031	-0.007	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.859	0.918	52.952	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.042	0.031	55.886	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.925	-0.958	56.023	0.034	0.034	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.022	0.010	54.953	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.001	0.000	55.418	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.811	0.892	57.142	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.020	0.031	55.993	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.760	-0.870	58.920	0.033	0.033	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.015	0.005	61.500	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.047	-0.031	57.594	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.001	0.007	60.693	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.893	-0.934	62.322	0.030	0.030	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.029	-0.009	62.074	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.005	-0.030	56.244	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.025	0.017	62.292	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.033	-0.030	65.627	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.023	-0.003	61.034	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.053	0.015	63.658	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.020	0.003	65.045	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.027	-0.019	67.071	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.042	-0.022	61.957	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.044	-0.056	64.258	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.076	-0.023	68.445	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.057	-0.023	68.425	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.010	0.020	69.684	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.095	-0.041	64.111	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.003	-0.004	59.016	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.004	-0.006	60.040	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.014	0.023	57.552	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.012	-0.015	52.865	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.025	-0.008	56.028	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.819	-0.901	58.038	0.037	0.037	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.002	0.000	55.689	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.020	-0.011	53.832	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.042	-0.019	56.342	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.018	-0.007	58.620	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	VAL	0	-0.022	-0.012	53.312	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.037	0.018	56.176	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.004	0.006	58.036	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.947	0.982	55.148	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.000	0.006	56.150	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.027	0.003	58.038	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.053	-0.023	61.459	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	MET	0	-0.125	-0.060	55.199	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.009	0.015	59.803	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.016	-0.021	54.094	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.039	0.023	58.699	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.864	-0.933	60.539	0.039	0.039	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.061	-0.038	55.580	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.823	-0.924	52.567	0.042	0.042	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.044	0.030	52.891	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.067	0.042	49.021	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.050	-0.032	50.124	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.005	-0.021	51.995	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.029	-0.017	46.010	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.875	0.959	48.949	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.087	-0.048	50.487	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PHE	0	-0.031	-0.024	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.041	0.003	48.129	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)