FMO DATABASE

FMODB ID: Q1L6Y

Calculation Name: 3PS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97Y91

Base Structure: X-ray

Registration Date: 2023-03-14

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4043364.873818
FMO2-HF: Nuclear repulsion	3929172.209339
FMO2-HF: Total energy	-114192.664478
FMO2-MP2: Total energy	-114528.150467

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-8.274	1.531	2.94	-5.043	-7.701	-0.006

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.008

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	1	MET	0	-0.054	0.003	3.636	0.191	2.658	-0.002	-1.203	-1.262	0.004
4	A	2	ILE	0	-0.003	0.003	5.810	-0.135	-0.135	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.024	-0.025	9.531	0.220	0.220	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.006	0.003	11.928	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.035	-0.006	15.708	0.016	0.016	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.019	0.002	19.021	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.781	0.869	22.113	0.100	0.100	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.039	0.006	23.395	0.003	0.003	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.006	0.005	28.191	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.005	-0.015	30.143	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.015	0.003	32.827	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.034	0.007	35.984	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.926	-0.944	37.728	0.018	0.018	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.019	-0.009	35.685	0.004	0.004	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.038	-0.012	32.100	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.092	-0.049	35.169	0.004	0.004	0.000	0.000	0.000	0.000
19	A	27	HIS	0	0.002	-0.003	34.633	0.002	0.002	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.842	0.911	26.836	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.026	0.008	32.392	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.020	-0.010	28.886	0.004	0.004	0.000	0.000	0.000	0.000
23	A	31	PRO	0	-0.024	0.000	29.803	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.035	0.020	30.478	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.029	-0.026	31.906	0.004	0.004	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.041	0.032	33.672	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.907	0.946	35.460	0.075	0.075	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.001	-0.017	37.597	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.045	0.004	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	38	THR	0	-0.027	-0.009	43.951	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.024	0.024	41.613	0.003	0.003	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.007	0.008	35.241	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	41	LEU	0	0.000	0.014	38.467	0.004	0.004	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.011	0.009	34.600	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.860	0.925	36.054	0.027	0.027	0.000	0.000	0.000	0.000
36	A	44	TYR	0	0.032	0.011	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.019	0.018	32.076	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.063	0.024	32.874	0.003	0.003	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.036	0.006	27.964	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.027	0.012	26.466	0.008	0.008	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.063	-0.051	25.359	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.119	0.048	21.206	0.003	0.003	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.762	-0.845	21.335	0.122	0.122	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.003	0.013	23.257	0.016	0.016	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.019	0.012	21.267	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.035	0.004	19.570	0.017	0.017	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.031	0.002	20.547	0.038	0.038	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.022	0.010	23.638	0.008	0.008	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.029	-0.035	14.619	0.039	0.039	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.001	-0.018	18.935	0.061	0.061	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.013	0.008	20.774	0.013	0.013	0.000	0.000	0.000	0.000
52	A	60	SER	0	0.043	0.032	21.609	0.004	0.004	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.006	-0.011	16.476	0.008	0.008	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.008	0.000	20.434	0.021	0.021	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.837	-0.890	23.308	0.176	0.176	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.051	-0.028	20.004	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	65	ALA	0	-0.008	-0.012	20.648	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.907	0.952	22.236	-0.242	-0.242	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.917	0.971	25.438	-0.164	-0.164	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.895	-0.947	21.633	0.249	0.249	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.014	0.006	23.937	0.011	0.011	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.056	-0.022	18.026	0.022	0.022	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.031	0.000	19.954	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.024	-0.017	21.400	0.034	0.034	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.014	0.006	23.452	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.025	-0.008	24.999	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.002	-0.003	27.269	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.003	-0.031	22.839	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.036	-0.042	25.567	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	GLN	0	-0.101	-0.044	27.665	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.089	-0.065	26.316	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.880	-0.919	27.747	0.139	0.139	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.027	-0.031	23.024	0.018	0.018	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.010	0.005	24.403	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.835	0.931	18.465	-0.394	-0.394	0.000	0.000	0.000	0.000
76	A	84	PHE	0	0.011	-0.006	21.581	0.014	0.014	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.009	-0.009	23.580	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.028	-0.042	24.900	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.762	-0.876	28.039	0.159	0.159	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.914	-0.935	29.948	0.132	0.132	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.004	0.003	27.279	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.003	0.006	24.048	0.011	0.011	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.939	0.971	27.719	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	92	ILE	0	-0.039	-0.014	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.805	-0.883	25.800	0.252	0.252	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.026	0.006	27.522	0.011	0.011	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.046	-0.008	22.324	0.006	0.006	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.813	0.890	26.264	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.723	-0.848	24.975	0.167	0.167	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.057	-0.027	21.621	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.862	0.927	23.953	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.846	-0.936	24.037	0.112	0.112	0.000	0.000	0.000	0.000
93	A	101	TYR	0	0.023	-0.011	21.031	0.012	0.012	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.030	-0.008	19.846	0.010	0.010	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.789	-0.855	20.139	0.203	0.203	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.014	0.007	17.673	0.025	0.025	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.857	0.904	9.325	-0.345	-0.345	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.708	0.821	16.085	-0.180	-0.180	0.000	0.000	0.000	0.000
99	A	107	PHE	0	0.020	0.010	18.837	0.031	0.031	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.693	-0.791	12.196	0.785	0.785	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.017	-0.001	13.702	0.056	0.056	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.851	-0.916	15.904	0.281	0.281	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.004	0.001	18.304	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	112	MET	0	-0.069	-0.015	10.971	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.044	-0.024	16.576	0.013	0.013	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.808	0.907	18.657	-0.277	-0.277	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.722	-0.874	19.822	0.347	0.347	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.005	0.006	16.132	0.060	0.060	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.011	-0.003	16.574	0.078	0.078	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.018	0.024	17.419	0.025	0.025	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.806	-0.869	12.138	1.293	1.293	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.043	0.013	12.280	0.147	0.147	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.039	0.010	12.991	0.035	0.035	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.042	-0.011	14.996	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.005	-0.017	15.670	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	124	MET	0	-0.024	-0.028	17.741	0.020	0.020	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.027	-0.017	20.301	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.028	-0.011	22.609	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.085	0.025	25.244	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	GLY	0	-0.012	-0.004	26.666	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.000	0.001	23.052	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.044	-0.011	21.879	0.019	0.019	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.003	0.010	16.652	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.925	0.962	16.469	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.724	0.859	9.643	-1.252	-1.252	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.001	-0.011	11.235	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.014	-0.015	12.356	0.193	0.193	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.829	0.904	7.724	-1.768	-1.768	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.012	0.025	9.687	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.785	0.895	8.014	-0.500	-0.500	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.037	0.019	13.851	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.006	0.004	17.175	0.005	0.005	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.040	-0.055	19.187	0.008	0.008	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.038	0.007	22.851	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.013	-0.017	24.955	0.008	0.008	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.029	0.013	27.485	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.003	-0.015	28.230	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.062	-0.036	29.107	0.005	0.005	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.893	0.925	30.713	0.064	0.064	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.033	-0.028	32.122	0.007	0.007	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.914	-0.960	35.310	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.925	-0.966	38.190	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.013	0.006	33.052	0.005	0.005	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.010	-0.030	36.856	0.004	0.004	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.059	0.041	39.028	0.004	0.004	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.024	0.006	36.669	0.003	0.003	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.057	-0.041	33.960	0.004	0.004	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.832	-0.903	38.036	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.020	0.034	41.313	0.003	0.003	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.000	0.009	34.949	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	PHE	0	-0.007	-0.021	34.106	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.014	0.004	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.074	-0.032	38.241	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.936	0.948	41.637	0.016	0.016	0.000	0.000	0.000	0.000
155	A	163	PHE	0	0.000	-0.008	36.874	0.000	0.000	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.027	-0.009	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.012	0.008	54.895	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.049	-0.031	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.005	0.000	50.553	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.012	0.002	47.287	0.001	0.001	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.035	0.000	41.923	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.929	-0.954	44.620	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.009	-0.001	40.029	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	SER	0	0.028	0.006	41.332	0.001	0.001	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.069	-0.043	36.351	0.002	0.002	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.061	0.036	34.321	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.021	0.022	30.665	0.004	0.004	0.000	0.000	0.000	0.000
168	A	184	TYR	0	-0.045	-0.039	27.804	0.000	0.000	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.026	-0.016	23.397	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	186	PHE	0	0.005	0.000	19.165	0.012	0.012	0.000	0.000	0.000	0.000
171	A	187	SER	0	0.046	0.024	16.671	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	188	PHE	0	-0.026	-0.013	13.100	0.043	0.043	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.720	-0.821	7.583	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.003	0.006	9.297	0.176	0.176	0.000	0.000	0.000	0.000
175	A	191	ASH	0	-0.045	-0.076	5.053	-0.408	-0.408	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.772	-0.906	5.920	0.772	0.772	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.760	-0.876	2.498	-2.006	2.125	1.719	-2.637	-3.214	-0.015
178	A	194	LEU	0	-0.067	-0.031	2.995	-0.534	1.107	1.185	-0.659	-2.167	0.007
179	A	195	ILE	0	-0.020	0.003	5.481	-1.459	-1.420	-0.001	-0.001	-0.036	0.000
180	A	196	ALA	0	-0.012	-0.022	8.808	0.218	0.218	0.000	0.000	0.000	0.000
181	A	197	VAL	0	-0.031	-0.007	4.457	-0.444	-0.360	-0.001	-0.003	-0.080	0.000
182	A	198	PRO	0	-0.031	-0.009	7.741	0.033	0.033	0.000	0.000	0.000	0.000
183	A	199	SER	0	-0.004	-0.041	7.997	0.179	0.179	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.074	-0.042	9.664	-0.169	-0.169	0.000	0.000	0.000	0.000
185	A	201	PHE	0	-0.003	-0.006	12.061	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.012	-0.006	13.592	0.029	0.029	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.907	-0.939	13.924	0.070	0.070	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.841	0.913	13.863	-0.294	-0.294	0.000	0.000	0.000	0.000
189	A	205	VAL	0	0.031	0.011	15.066	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	206	LYS	1	0.853	0.895	16.392	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	207	GLY	0	0.025	0.004	17.931	0.017	0.017	0.000	0.000	0.000	0.000
192	A	208	GLU	-1	-0.686	-0.829	11.606	0.521	0.521	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.831	-0.886	13.692	0.384	0.384	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.812	-0.879	16.062	0.444	0.444	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.002	0.000	12.301	0.007	0.007	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.849	-0.906	9.903	1.497	1.497	0.000	0.000	0.000	0.000
197	A	213	ARG	1	0.832	0.902	12.897	-0.391	-0.391	0.000	0.000	0.000	0.000
198	A	214	GLN	0	-0.009	-0.007	15.748	0.003	0.003	0.000	0.000	0.000	0.000
199	A	215	LYS	1	0.872	0.937	7.218	-2.116	-2.116	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.037	0.018	12.680	0.035	0.035	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.888	0.938	13.899	-0.388	-0.388	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.795	0.875	13.617	-0.796	-0.796	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.029	0.021	9.306	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.896	0.964	11.965	-0.372	-0.372	0.000	0.000	0.000	0.000
205	A	221	SER	0	-0.040	-0.036	14.978	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.031	0.021	12.454	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	223	ILE	0	0.013	0.015	10.943	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.866	0.935	14.469	-0.319	-0.319	0.000	0.000	0.000	0.000
209	A	225	ALA	0	-0.005	-0.001	17.169	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	226	LEU	0	-0.038	-0.012	13.456	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.069	-0.044	17.960	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.026	0.001	21.293	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.058	-0.018	18.526	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.028	-0.017	17.511	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	231	SER	0	0.016	0.013	22.015	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	232	GLY	0	-0.051	-0.007	25.336	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	241	PHE	0	0.024	-0.011	27.249	0.001	0.001	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.029	-0.011	24.812	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.005	0.022	29.471	0.000	0.000	0.000	0.000	0.000	0.000
220	A	244	SER	0	0.007	-0.011	31.024	0.001	0.001	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.025	-0.011	27.514	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.964	0.990	30.859	0.015	0.015	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.038	0.026	24.415	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	248	MET	0	-0.059	-0.014	27.865	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.037	-0.001	25.948	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	250	LEU	0	-0.004	0.007	20.083	0.009	0.009	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.020	0.016	17.799	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.002	-0.005	14.365	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	253	THR	0	-0.002	-0.016	11.836	0.031	0.031	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.807	0.891	9.463	0.304	0.304	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.009	-0.019	7.032	0.392	0.392	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.794	-0.874	3.435	-3.337	-2.892	0.005	-0.148	-0.302	0.000
233	A	257	PHE	0	0.031	0.008	3.552	-1.309	-0.418	0.036	-0.387	-0.539	-0.002
234	A	258	PRO	0	0.005	-0.016	4.510	0.351	0.458	-0.001	-0.005	-0.101	0.000
235	A	259	PHE	0	-0.007	-0.002	6.867	0.243	0.243	0.000	0.000	0.000	0.000
236	A	260	MET	0	0.007	0.022	10.041	0.054	0.054	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.022	0.007	13.110	0.011	0.011	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.848	-0.895	16.224	-0.248	-0.248	0.000	0.000	0.000	0.000
239	A	263	PRO	0	0.018	0.004	19.679	0.016	0.016	0.000	0.000	0.000	0.000
240	A	264	ALA	0	0.039	0.024	21.481	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.031	-0.008	24.168	0.017	0.017	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.800	-0.909	26.749	-0.121	-0.121	0.000	0.000	0.000	0.000
243	A	267	ASP	-1	-0.748	-0.852	27.078	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	268	ASP	-1	-0.810	-0.887	27.054	-0.155	-0.155	0.000	0.000	0.000	0.000
245	A	269	TYR	0	-0.050	-0.025	21.688	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	270	ILE	0	0.028	0.021	21.616	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	271	LYS	1	0.827	0.890	21.485	0.117	0.117	0.000	0.000	0.000	0.000
248	A	272	THR	0	-0.020	-0.021	21.501	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.017	-0.013	16.610	-0.045	-0.045	0.000	0.000	0.000	0.000
250	A	274	ILE	0	0.015	0.007	17.219	-0.077	-0.077	0.000	0.000	0.000	0.000
251	A	275	MET	0	-0.010	0.023	18.114	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.783	0.839	15.019	0.389	0.389	0.000	0.000	0.000	0.000
253	A	277	LEU	0	-0.008	0.014	11.917	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	278	GLY	0	0.019	0.009	13.530	-0.099	-0.099	0.000	0.000	0.000	0.000
255	A	279	LYS	1	0.872	0.920	15.358	0.321	0.321	0.000	0.000	0.000	0.000
256	A	280	ALA	0	0.025	0.011	11.485	0.004	0.004	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.898	0.984	10.408	0.807	0.807	0.000	0.000	0.000	0.000
258	A	282	GLY	0	-0.010	0.004	11.386	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	283	VAL	0	-0.052	-0.032	13.060	0.020	0.020	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.045	-0.032	7.996	0.049	0.049	0.000	0.000	0.000	0.000
261	A	285	ASN	0	-0.077	-0.022	8.472	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	286	GLY	0	0.015	0.017	7.327	-0.082	-0.082	0.000	0.000	0.000	0.000
263	A	287	ASN	0	0.009	-0.034	7.311	0.396	0.396	0.000	0.000	0.000	0.000
264	A	288	LEU	0	-0.108	-0.050	7.273	0.416	0.416	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.031	-0.008	8.697	-0.285	-0.285	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.887	0.975	11.363	0.554	0.554	0.000	0.000	0.000	0.000
267	A	291	ALA	0	0.042	0.007	13.664	-0.069	-0.069	0.000	0.000	0.000	0.000
268	A	292	TYR	0	-0.014	0.001	14.668	0.021	0.021	0.000	0.000	0.000	0.000
269	A	293	VAL	0	0.030	0.009	18.930	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.021	0.042	22.174	0.015	0.015	0.000	0.000	0.000	0.000
271	A	295	ASN	0	-0.010	-0.029	24.762	0.003	0.003	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.062	-0.031	27.909	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.816	-0.887	29.095	-0.073	-0.073	0.000	0.000	0.000	0.000
274	A	298	GLY	0	-0.009	0.005	31.903	0.003	0.003	0.000	0.000	0.000	0.000
275	A	299	ILE	0	-0.033	0.002	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	300	GLU	-1	-0.825	-0.896	29.657	-0.127	-0.127	0.000	0.000	0.000	0.000
277	A	301	VAL	0	-0.047	-0.030	24.080	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.032	0.011	24.880	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	303	GLU	-1	-0.899	-0.956	26.173	-0.149	-0.149	0.000	0.000	0.000	0.000
280	A	304	GLY	0	-0.054	-0.025	23.919	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	305	VAL	0	-0.024	-0.015	20.539	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	306	THR	0	-0.028	-0.020	19.376	0.028	0.028	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.002	0.008	21.872	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.082	-0.047	20.319	0.009	0.009	0.000	0.000	0.000	0.000
285	A	309	SER	0	-0.015	-0.002	24.747	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	310	THR	0	-0.004	-0.021	25.963	0.007	0.007	0.000	0.000	0.000	0.000
287	A	311	VAL	0	0.030	0.000	21.360	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	312	GLU	-1	-0.803	-0.895	21.587	0.037	0.037	0.000	0.000	0.000	0.000
289	A	313	ASP	-1	-0.830	-0.901	22.190	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	314	LEU	0	-0.018	-0.016	17.134	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	315	VAL	0	-0.021	-0.008	17.574	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	316	VAL	0	0.015	0.005	17.317	0.017	0.017	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.857	0.905	17.863	0.094	0.094	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.066	-0.026	12.956	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	319	GLU	-1	-0.862	-0.953	12.855	0.233	0.233	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-0.934	-0.925	12.962	-0.065	-0.065	0.000	0.000	0.000	0.000

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