FMO DATABASE

FMODB ID: NNY8Q

Calculation Name: 1BG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q44297

Base Structure: X-ray

Registration Date: 2023-09-24

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5149376.387534
FMO2-HF: Nuclear repulsion	5021449.622305
FMO2-HF: Total energy	-127926.765229
FMO2-MP2: Total energy	-128304.510346

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-15.271	-12.633	11.679	-7.361	-6.956	-0.044

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.108 / q_NPA : -0.067

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	6	THR	0	0.036	0.018	3.968	-0.476	1.832	-0.016	-1.383	-0.909	0.001
4	A	7	TYR	0	-0.016	-0.003	4.736	-0.489	-0.377	-0.001	-0.007	-0.104	0.000
5	A	8	ALA	0	0.053	0.038	9.305	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.048	-0.032	12.167	0.023	0.023	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.029	-0.018	14.709	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.056	0.035	18.370	0.004	0.004	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.001	-0.006	16.679	0.004	0.004	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.037	0.019	20.523	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.031	0.001	21.576	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.053	0.011	20.475	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.050	0.037	17.900	0.011	0.011	0.000	0.000	0.000	0.000
14	A	17	HIS	0	0.016	0.004	16.605	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.000	0.000	16.277	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.027	0.001	13.079	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.056	0.037	12.150	0.016	0.016	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.005	0.002	11.334	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.034	-0.036	10.334	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.029	0.001	7.779	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.044	0.040	6.777	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.051	-0.037	7.362	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.767	0.887	6.841	0.189	0.189	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.010	0.013	4.011	0.056	0.346	-0.001	-0.151	-0.138	0.000
25	A	28	GLN	0	-0.029	0.007	1.833	-14.374	-14.487	11.689	-6.075	-5.501	-0.046
26	A	29	SER	0	-0.018	-0.026	3.375	-0.982	-0.941	0.008	0.255	-0.304	0.001
27	A	30	VAL	0	-0.029	-0.020	5.647	0.098	0.098	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.045	0.035	8.991	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.035	-0.030	12.204	0.040	0.040	0.000	0.000	0.000	0.000
30	A	33	TRP	0	0.027	0.000	15.224	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.802	-0.908	18.736	0.062	0.062	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.015	0.009	22.051	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.844	-0.926	25.395	0.004	0.004	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.023	0.003	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.018	-0.020	26.006	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.929	0.977	23.133	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.035	-0.019	19.921	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.879	0.938	22.120	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.890	-0.935	24.426	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.018	-0.018	18.544	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.048	-0.036	18.642	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.884	-0.916	21.016	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.735	0.853	21.619	0.068	0.068	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.006	0.024	18.948	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.028	-0.014	16.150	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.048	-0.025	14.979	0.044	0.044	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.027	-0.010	16.468	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.003	0.001	16.773	0.032	0.032	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.860	-0.909	18.673	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.046	0.011	21.486	0.021	0.021	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.069	-0.048	22.032	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.024	-0.003	20.914	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.001	-0.002	13.957	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.037	-0.012	17.440	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.011	-0.003	15.293	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.019	-0.003	15.568	0.052	0.052	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.013	0.000	12.197	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	61	HIS	0	0.005	-0.015	11.301	0.063	0.063	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.009	0.008	10.199	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.801	-0.860	7.608	-0.220	-0.220	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.053	-0.037	10.944	0.004	0.004	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.042	0.042	14.032	0.026	0.026	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.008	-0.013	17.085	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.019	-0.001	19.755	0.007	0.007	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.923	-0.957	21.441	0.068	0.068	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.019	-0.004	20.361	0.009	0.009	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.104	0.040	19.381	0.022	0.022	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.089	-0.048	18.184	0.014	0.014	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.027	-0.013	15.359	0.008	0.008	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.002	-0.020	14.492	0.048	0.048	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.883	0.963	15.707	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.909	-0.957	12.715	0.129	0.129	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.042	-0.003	10.855	0.037	0.037	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.826	-0.902	7.753	0.628	0.628	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.038	-0.036	8.804	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.024	0.013	11.127	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.053	-0.021	11.528	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.015	0.000	15.088	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.038	-0.021	17.290	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.012	-0.007	20.218	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.049	-0.017	23.820	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.100	0.046	26.895	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.027	-0.007	27.802	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	HIS	0	-0.027	-0.029	27.118	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.008	0.018	23.899	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.050	0.030	26.348	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.041	0.010	28.608	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.004	0.009	22.098	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.009	0.002	24.348	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.010	-0.002	25.391	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.098	-0.062	25.682	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.006	0.002	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.030	0.024	22.714	0.013	0.013	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.037	-0.028	24.529	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.045	-0.002	20.308	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.024	0.007	18.812	0.014	0.014	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.007	-0.010	17.222	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.947	-0.978	18.330	0.260	0.260	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.007	-0.011	15.887	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.012	0.005	13.989	0.058	0.058	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.045	-0.017	11.943	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.027	0.023	14.219	0.014	0.014	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.019	-0.005	13.528	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.028	-0.002	17.148	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.060	0.019	16.206	0.016	0.016	0.000	0.000	0.000	0.000
106	A	109	PRO	0	0.036	-0.002	20.225	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.048	-0.014	22.746	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.040	-0.008	24.859	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.012	-0.014	28.191	0.007	0.007	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.031	0.007	29.353	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.023	0.019	26.071	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.028	-0.011	23.667	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.037	-0.005	25.079	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.807	-0.901	28.511	0.114	0.114	0.000	0.000	0.000	0.000
115	A	118	PHE	0	-0.002	-0.008	22.100	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.897	0.935	25.921	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.768	0.883	26.710	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.047	0.022	28.461	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.019	0.020	22.741	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.800	0.863	27.264	-0.169	-0.169	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.884	-0.919	29.611	0.092	0.092	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.106	-0.060	29.151	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.040	-0.010	29.878	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.000	0.007	24.672	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.025	-0.011	22.172	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.798	-0.858	23.846	0.198	0.198	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.008	0.005	18.892	0.016	0.016	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.056	-0.027	17.430	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.009	-0.004	18.335	0.022	0.022	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.036	-0.007	18.798	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.780	-0.842	19.743	0.179	0.179	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.026	0.016	18.489	0.017	0.017	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.057	-0.057	21.565	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.040	-0.027	22.067	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	138	MET	0	0.005	-0.006	20.029	0.024	0.024	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.010	0.014	14.896	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.031	0.008	14.559	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.029	-0.002	20.659	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.032	-0.029	20.809	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.919	0.947	23.911	0.005	0.005	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.020	0.010	22.801	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.899	-0.928	24.590	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.828	0.879	25.542	0.049	0.049	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.010	0.001	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.063	0.033	20.054	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.035	-0.015	20.543	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.004	-0.009	18.504	0.023	0.023	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.007	0.013	21.401	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.006	0.002	18.679	0.021	0.021	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.018	-0.010	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.028	-0.011	22.470	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.002	0.007	16.153	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.887	0.945	19.984	-0.177	-0.177	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.008	-0.004	19.122	0.017	0.017	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.008	0.003	19.544	0.024	0.024	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.058	-0.023	17.317	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.764	-0.816	20.048	0.229	0.229	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.007	-0.021	17.001	0.012	0.012	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.020	0.033	20.484	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	CYS	0	-0.047	-0.025	19.601	0.020	0.020	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.050	0.034	21.749	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.038	-0.010	21.699	0.015	0.015	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.149	0.056	22.555	0.028	0.028	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.021	-0.004	23.231	0.015	0.015	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.840	0.926	17.088	-0.440	-0.440	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.068	0.036	18.214	0.055	0.055	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.015	-0.005	17.344	0.047	0.047	0.000	0.000	0.000	0.000
168	A	171	TRP	0	0.068	0.031	13.195	0.046	0.046	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.054	0.023	13.407	0.134	0.134	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.025	-0.025	12.499	0.139	0.139	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.929	-0.955	11.113	1.084	1.084	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.087	-0.053	9.068	0.510	0.510	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.013	0.001	7.517	0.589	0.589	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.026	0.027	8.995	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.044	-0.029	5.272	-0.555	-0.555	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.021	0.005	4.801	-0.393	-0.393	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.028	-0.018	7.741	-0.355	-0.355	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.010	0.014	10.923	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	GLN	0	0.013	0.006	13.387	0.007	0.007	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.044	-0.028	14.358	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.014	0.002	16.855	0.034	0.034	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.012	-0.013	19.616	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.010	0.022	21.111	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.899	-0.934	24.389	0.198	0.198	0.000	0.000	0.000	0.000
185	A	188	ASN	0	0.039	-0.015	25.921	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.017	-0.009	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.007	0.015	26.694	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.009	-0.013	27.653	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.024	-0.030	23.426	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.037	-0.034	26.869	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.025	-0.001	29.168	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.021	-0.006	28.633	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.033	0.007	29.542	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.061	0.016	31.093	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.024	-0.010	29.311	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.020	0.021	33.239	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.042	-0.018	35.528	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.041	-0.022	35.386	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	202	HIS	1	0.806	0.916	31.910	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.085	0.053	37.019	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.035	0.027	40.082	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.016	0.008	40.516	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.026	0.002	40.159	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.014	0.017	42.878	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.058	-0.033	45.656	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.096	-0.050	45.152	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.047	0.035	46.711	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.073	0.031	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.848	0.953	46.975	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	213	CYS	0	-0.001	-0.011	43.299	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.954	-0.963	45.630	0.025	0.025	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.091	-0.064	47.627	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.019	0.019	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.074	-0.039	46.598	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.028	-0.023	44.572	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.003	-0.006	43.507	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.005	-0.001	40.741	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.003	-0.033	37.841	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.003	-0.015	33.754	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.014	0.008	39.742	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.827	-0.911	42.821	0.019	0.019	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.014	0.011	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.003	0.004	40.138	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	THR	0	0.048	0.026	44.533	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.047	0.013	47.094	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.025	0.008	48.294	0.002	0.002	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.007	0.016	44.755	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.038	0.012	43.931	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.005	0.000	44.615	0.003	0.003	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.062	-0.032	46.660	0.002	0.002	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.077	0.033	41.428	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.793	-0.910	42.206	0.054	0.054	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.821	0.910	43.455	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.049	0.026	40.844	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.737	-0.864	37.767	0.087	0.087	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.009	0.002	40.049	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.771	-0.878	42.420	0.062	0.062	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.732	0.845	33.888	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.027	0.005	37.664	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.071	-0.040	39.017	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.035	0.016	37.621	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.021	0.008	35.314	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.954	0.983	36.886	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.026	0.002	39.452	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.082	-0.039	35.655	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.961	-0.992	36.242	0.108	0.108	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.048	-0.006	31.733	0.007	0.007	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.051	-0.031	33.661	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.006	0.013	31.450	0.006	0.006	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.002	0.007	30.597	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.010	-0.027	33.836	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	VAL	0	0.009	-0.022	34.997	0.003	0.003	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.057	-0.028	35.292	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.821	-0.874	34.191	0.091	0.091	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.067	-0.028	27.696	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.077	-0.016	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.018	0.008	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.058	-0.030	40.731	0.004	0.004	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.036	-0.016	42.886	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	ILE	0	0.039	-0.005	39.612	0.001	0.001	0.000	0.000	0.000	0.000
261	A	271	TYR	0	-0.045	-0.030	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.874	-0.936	42.354	0.043	0.043	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.045	0.015	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	VAL	0	-0.073	-0.026	37.909	0.000	0.000	0.000	0.000	0.000	0.000
265	A	275	GLN	0	-0.080	-0.055	39.125	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.014	0.017	40.078	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	277	ASN	0	0.034	0.034	32.307	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	278	PRO	0	-0.019	-0.029	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.005	-0.005	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	280	TYR	0	0.003	-0.021	32.545	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	ARG	1	0.945	0.975	35.961	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	282	GLY	0	0.000	-0.002	36.590	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	283	ILE	0	-0.040	0.005	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	ALA	0	-0.008	0.005	36.977	0.000	0.000	0.000	0.000	0.000	0.000
275	A	285	GLY	0	-0.005	-0.004	38.324	0.004	0.004	0.000	0.000	0.000	0.000
276	A	286	PRO	0	-0.067	-0.040	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	ILE	0	0.019	0.007	40.238	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	288	ASN	0	0.067	0.036	40.387	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	LEU	0	0.029	0.012	42.277	0.003	0.003	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.026	0.009	40.436	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.045	0.017	37.721	0.001	0.001	0.000	0.000	0.000	0.000
282	A	292	ARG	1	0.887	0.912	28.161	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	293	TYR	0	-0.025	-0.008	33.698	0.006	0.006	0.000	0.000	0.000	0.000
284	A	294	PHE	0	0.014	0.008	36.651	0.002	0.002	0.000	0.000	0.000	0.000
285	A	295	PHE	0	0.065	0.015	36.279	0.004	0.004	0.000	0.000	0.000	0.000
286	A	296	GLU	-1	-0.784	-0.870	28.931	0.098	0.098	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.796	-0.891	32.791	0.087	0.087	0.000	0.000	0.000	0.000
288	A	298	VAL	0	0.020	0.024	34.880	0.003	0.003	0.000	0.000	0.000	0.000
289	A	299	SER	0	-0.006	-0.018	34.906	0.002	0.002	0.000	0.000	0.000	0.000
290	A	300	THR	0	-0.035	-0.036	30.872	0.005	0.005	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.044	0.005	32.359	0.009	0.009	0.000	0.000	0.000	0.000
292	A	302	LEU	0	0.004	-0.001	34.714	0.001	0.001	0.000	0.000	0.000	0.000
293	A	303	VAL	0	-0.026	-0.003	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	304	PRO	0	0.023	0.020	34.028	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.001	0.011	35.291	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	SER	0	0.014	-0.014	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.912	-0.946	38.964	0.074	0.074	0.000	0.000	0.000	0.000
298	A	308	LEU	0	0.010	-0.017	34.671	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	GLY	0	0.011	0.016	39.344	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	ARG	1	0.857	0.916	42.211	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	311	ALA	0	-0.018	0.006	40.795	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	312	VAL	0	-0.077	-0.032	39.898	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	313	ASN	0	-0.055	-0.027	43.038	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.031	-0.011	43.016	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	PRO	0	-0.029	-0.028	45.382	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	THR	0	0.027	0.013	42.682	0.002	0.002	0.000	0.000	0.000	0.000
307	A	317	PRO	0	-0.010	0.002	45.813	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	LEU	0	-0.045	-0.028	46.155	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	319	ILE	0	0.015	-0.007	40.437	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	320	ASP	-1	-0.753	-0.846	44.069	0.060	0.060	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.004	0.018	46.350	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	322	VAL	0	-0.035	-0.025	43.252	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	323	LEU	0	-0.012	-0.002	42.030	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	ASP	-1	-0.782	-0.874	44.531	0.049	0.049	0.000	0.000	0.000	0.000
315	A	325	LEU	0	-0.033	-0.014	47.980	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	326	ILE	0	0.009	0.005	42.261	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	327	SER	0	-0.035	-0.020	45.356	0.000	0.000	0.000	0.000	0.000	0.000
318	A	328	SER	0	-0.025	-0.015	46.251	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.074	-0.019	46.677	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.068	-0.052	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	331	ASP	-1	-0.931	-0.940	46.346	0.033	0.033	0.000	0.000	0.000	0.000
322	A	332	THR	0	-0.059	-0.029	41.603	0.001	0.001	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.781	-0.879	44.930	0.051	0.051	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.086	0.015	38.767	0.003	0.003	0.000	0.000	0.000	0.000
325	A	335	ARG	1	0.703	0.823	40.812	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	336	LYS	1	0.816	0.907	42.311	-0.048	-0.048	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.929	-0.979	39.264	0.057	0.057	0.000	0.000	0.000	0.000
328	A	338	GLY	0	-0.032	0.000	36.836	0.004	0.004	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.778	0.855	27.799	-0.132	-0.132	0.000	0.000	0.000	0.000
330	A	340	THR	0	0.062	0.031	35.647	0.003	0.003	0.000	0.000	0.000	0.000
331	A	341	LEU	0	0.045	0.000	36.702	0.006	0.006	0.000	0.000	0.000	0.000
332	A	342	GLU	-1	-1.014	-1.000	36.895	0.081	0.081	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.836	0.924	34.209	-0.075	-0.075	0.000	0.000	0.000	0.000
334	A	344	LEU	0	-0.018	0.001	31.506	0.008	0.008	0.000	0.000	0.000	0.000
335	A	345	GLY	0	-0.005	-0.001	32.654	0.008	0.008	0.000	0.000	0.000	0.000
336	A	346	LEU	0	-0.034	-0.032	33.337	0.003	0.003	0.000	0.000	0.000	0.000
337	A	347	SER	0	0.002	-0.009	36.720	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	348	GLY	0	-0.007	0.002	40.250	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.044	0.009	36.524	0.000	0.000	0.000	0.000	0.000	0.000
340	A	350	THR	0	0.044	0.016	40.818	0.000	0.000	0.000	0.000	0.000	0.000
341	A	351	ALA	0	0.092	0.045	40.084	0.005	0.005	0.000	0.000	0.000	0.000
342	A	352	ALA	0	0.014	0.002	38.593	0.006	0.006	0.000	0.000	0.000	0.000
343	A	353	GLY	0	0.013	0.018	37.758	0.007	0.007	0.000	0.000	0.000	0.000
344	A	354	ILE	0	0.026	-0.002	34.945	0.007	0.007	0.000	0.000	0.000	0.000
345	A	355	ARG	1	0.864	0.910	33.717	-0.125	-0.125	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.041	-0.038	33.119	0.008	0.008	0.000	0.000	0.000	0.000
347	A	357	ALA	0	-0.035	-0.005	32.724	0.007	0.007	0.000	0.000	0.000	0.000
348	A	358	VAL	0	-0.019	0.003	28.878	0.010	0.010	0.000	0.000	0.000	0.000
349	A	359	GLU	-1	-0.825	-0.883	27.778	0.176	0.176	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)