FMO DATABASE

FMODB ID: 17LZZ

Calculation Name: 3SMH-D-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 3SMH

Chain ID: D

ChEMBL ID:

UniProt ID: P43238

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	377
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6177999.236514
FMO2-HF: Nuclear repulsion	6030016.568831
FMO2-HF: Total energy	-147982.667683
FMO2-MP2: Total energy	-148420.625047

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(D:3:ASN)

Summations of interaction energy for fragment #1(D:3:ASN)

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.
-6.516	-3.939	0.012	-1.171	-1.418	0.006

Interaction energy analysis for fragmet #1(D:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.006

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	D	5	PRO	0	-0.072	-0.035	3.812	-0.177	1.676	-0.020	-0.819	-1.014	0.003
4	D	6	PHE	0	0.060	0.022	5.554	-0.137	-0.137	0.000	0.000	0.000	0.000
5	D	7	TYR	0	-0.046	-0.045	6.249	-0.471	-0.471	0.000	0.000	0.000	0.000
6	D	8	PHE	0	-0.020	-0.026	7.138	1.033	1.033	0.000	0.000	0.000	0.000
7	D	9	PRO	0	0.006	0.027	7.959	-0.163	-0.163	0.000	0.000	0.000	0.000
8	D	10	SER	0	0.100	0.035	10.879	0.126	0.126	0.000	0.000	0.000	0.000
9	D	11	ARG	1	0.950	0.967	5.876	0.049	0.049	0.000	0.000	0.000	0.000
10	D	12	ARG	1	0.832	0.919	5.072	-1.942	-1.942	0.000	0.000	0.000	0.000
11	D	13	PHE	0	-0.020	0.012	12.031	0.030	0.030	0.000	0.000	0.000	0.000
12	D	14	SER	0	-0.013	0.005	15.699	-0.033	-0.033	0.000	0.000	0.000	0.000
13	D	15	THR	0	-0.051	-0.041	18.056	-0.002	-0.002	0.000	0.000	0.000	0.000
14	D	16	ARG	1	0.895	0.957	21.695	-0.092	-0.092	0.000	0.000	0.000	0.000
15	D	17	TYR	0	0.098	0.041	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
16	D	18	GLY	0	-0.026	-0.022	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
17	D	19	ASN	0	0.003	-0.003	27.678	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	20	GLN	0	0.060	0.024	29.891	-0.007	-0.007	0.000	0.000	0.000	0.000
19	D	21	ASN	0	-0.058	-0.041	32.243	-0.013	-0.013	0.000	0.000	0.000	0.000
20	D	22	GLY	0	0.020	0.013	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	23	ARG	1	0.880	0.940	20.700	0.076	0.076	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.041	0.033	24.776	-0.002	-0.002	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.906	0.945	17.349	0.037	0.037	0.000	0.000	0.000	0.000
24	D	26	VAL	0	0.048	0.020	18.979	0.001	0.001	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.024	0.009	12.469	0.024	0.024	0.000	0.000	0.000	0.000
26	D	28	GLN	0	0.044	0.022	9.579	0.160	0.160	0.000	0.000	0.000	0.000
27	D	29	ARG	1	0.915	0.954	14.380	-0.256	-0.256	0.000	0.000	0.000	0.000
28	D	30	PHE	0	0.057	0.021	12.284	0.083	0.083	0.000	0.000	0.000	0.000
29	D	31	ASP	-1	-0.831	-0.924	11.908	0.450	0.450	0.000	0.000	0.000	0.000
30	D	32	GLN	0	-0.025	-0.017	12.680	-0.024	-0.024	0.000	0.000	0.000	0.000
31	D	33	ARG	1	0.748	0.912	3.132	-4.955	-4.231	0.032	-0.352	-0.404	0.003
32	D	34	SER	0	0.016	-0.006	8.092	0.019	0.019	0.000	0.000	0.000	0.000
33	D	35	ARG	1	1.045	1.011	9.936	-0.443	-0.443	0.000	0.000	0.000	0.000
34	D	36	GLN	0	0.003	0.010	9.102	-0.142	-0.142	0.000	0.000	0.000	0.000
35	D	37	PHE	0	-0.005	-0.010	8.859	-0.021	-0.021	0.000	0.000	0.000	0.000
36	D	38	GLN	0	0.035	0.016	14.259	-0.020	-0.020	0.000	0.000	0.000	0.000
37	D	39	ASN	0	0.008	-0.006	17.198	-0.028	-0.028	0.000	0.000	0.000	0.000
38	D	40	LEU	0	0.002	0.014	15.151	-0.019	-0.019	0.000	0.000	0.000	0.000
39	D	41	GLN	0	-0.049	-0.021	17.674	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	42	ASN	0	-0.019	-0.018	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	43	HIS	0	0.073	0.041	19.460	-0.007	-0.007	0.000	0.000	0.000	0.000
42	D	44	ARG	1	0.769	0.868	17.711	-0.182	-0.182	0.000	0.000	0.000	0.000
43	D	45	ILE	0	0.049	0.030	17.398	-0.019	-0.019	0.000	0.000	0.000	0.000
44	D	46	VAL	0	-0.019	-0.017	19.380	0.012	0.012	0.000	0.000	0.000	0.000
45	D	47	GLN	0	-0.032	-0.022	18.081	-0.040	-0.040	0.000	0.000	0.000	0.000
46	D	48	ILE	0	-0.031	-0.012	22.367	0.005	0.005	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.911	-0.953	24.647	-0.112	-0.112	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.013	0.000	27.015	0.006	0.006	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.917	0.971	30.351	0.068	0.068	0.000	0.000	0.000	0.000
50	D	52	PRO	0	0.015	0.011	33.154	0.006	0.006	0.000	0.000	0.000	0.000
51	D	53	ASN	0	-0.029	0.001	36.396	0.004	0.004	0.000	0.000	0.000	0.000
52	D	54	THR	0	0.012	0.021	33.443	0.002	0.002	0.000	0.000	0.000	0.000
53	D	55	LEU	0	-0.004	-0.014	36.516	0.000	0.000	0.000	0.000	0.000	0.000
54	D	56	VAL	0	-0.062	-0.029	31.292	0.002	0.002	0.000	0.000	0.000	0.000
55	D	57	LEU	0	0.032	-0.001	34.288	0.002	0.002	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.016	-0.012	35.397	0.004	0.004	0.000	0.000	0.000	0.000
57	D	59	LYS	1	0.931	0.981	29.968	-0.030	-0.030	0.000	0.000	0.000	0.000
58	D	60	HIS	0	0.029	0.031	34.282	0.000	0.000	0.000	0.000	0.000	0.000
59	D	61	ALA	0	0.042	0.033	29.415	0.002	0.002	0.000	0.000	0.000	0.000
60	D	62	ASP	-1	-0.771	-0.879	29.678	0.087	0.087	0.000	0.000	0.000	0.000
61	D	63	ALA	0	-0.023	-0.035	27.050	0.011	0.011	0.000	0.000	0.000	0.000
62	D	64	ASP	-1	-0.776	-0.843	28.926	0.056	0.056	0.000	0.000	0.000	0.000
63	D	65	ASN	0	0.030	0.020	27.173	0.011	0.011	0.000	0.000	0.000	0.000
64	D	66	ILE	0	0.026	0.037	27.346	-0.007	-0.007	0.000	0.000	0.000	0.000
65	D	67	LEU	0	-0.053	-0.030	26.966	0.005	0.005	0.000	0.000	0.000	0.000
66	D	68	VAL	0	0.035	0.007	26.464	-0.002	-0.002	0.000	0.000	0.000	0.000
67	D	69	ILE	0	-0.033	0.001	27.468	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	70	GLN	0	-0.048	-0.038	21.665	0.000	0.000	0.000	0.000	0.000	0.000
69	D	71	GLN	0	0.050	0.019	26.956	-0.028	-0.028	0.000	0.000	0.000	0.000
70	D	72	GLY	0	0.012	0.023	29.129	0.007	0.007	0.000	0.000	0.000	0.000
71	D	73	GLN	0	-0.012	-0.014	32.672	0.001	0.001	0.000	0.000	0.000	0.000
72	D	74	ALA	0	0.010	0.005	33.681	0.000	0.000	0.000	0.000	0.000	0.000
73	D	75	THR	0	0.004	0.000	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	76	VAL	0	-0.024	-0.005	33.887	0.001	0.001	0.000	0.000	0.000	0.000
75	D	77	THR	0	-0.015	0.016	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	78	VAL	0	0.009	0.013	36.602	0.003	0.003	0.000	0.000	0.000	0.000
77	D	79	ALA	0	-0.008	-0.015	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	80	ASN	0	0.037	0.029	40.505	0.001	0.001	0.000	0.000	0.000	0.000
79	D	81	GLY	0	-0.009	-0.010	42.577	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	82	ASN	0	-0.031	-0.018	45.670	-0.002	-0.002	0.000	0.000	0.000	0.000
81	D	83	ASN	0	-0.006	-0.011	45.709	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.971	0.988	43.776	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	85	LYS	1	0.841	0.944	42.391	-0.011	-0.011	0.000	0.000	0.000	0.000
84	D	86	SER	0	0.020	-0.011	41.331	0.001	0.001	0.000	0.000	0.000	0.000
85	D	87	PHE	0	0.004	0.003	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	88	ASN	0	0.041	0.020	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	89	LEU	0	-0.028	-0.010	33.635	0.001	0.001	0.000	0.000	0.000	0.000
88	D	90	ASP	-1	-0.813	-0.919	35.181	-0.049	-0.049	0.000	0.000	0.000	0.000
89	D	91	GLU	-1	-0.880	-0.960	28.813	-0.084	-0.084	0.000	0.000	0.000	0.000
90	D	92	GLY	0	0.059	0.035	29.865	0.000	0.000	0.000	0.000	0.000	0.000
91	D	93	HIS	0	-0.033	-0.001	30.866	0.010	0.010	0.000	0.000	0.000	0.000
92	D	94	ALA	0	0.004	-0.015	30.370	0.001	0.001	0.000	0.000	0.000	0.000
93	D	95	LEU	0	0.006	0.004	31.530	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	96	ARG	1	0.863	0.916	31.786	-0.048	-0.048	0.000	0.000	0.000	0.000
95	D	97	ILE	0	-0.056	-0.039	32.010	-0.005	-0.005	0.000	0.000	0.000	0.000
96	D	98	PRO	0	0.052	0.034	32.452	0.007	0.007	0.000	0.000	0.000	0.000
97	D	99	SER	0	0.000	-0.004	32.011	-0.004	-0.004	0.000	0.000	0.000	0.000
98	D	100	GLY	0	-0.015	-0.007	33.546	-0.003	-0.003	0.000	0.000	0.000	0.000
99	D	101	PHE	0	-0.017	-0.002	35.953	-0.004	-0.004	0.000	0.000	0.000	0.000
100	D	102	ILE	0	-0.023	-0.010	36.030	0.001	0.001	0.000	0.000	0.000	0.000
101	D	103	SER	0	-0.051	-0.025	34.141	-0.003	-0.003	0.000	0.000	0.000	0.000
102	D	104	TYR	0	0.023	-0.002	35.471	0.002	0.002	0.000	0.000	0.000	0.000
103	D	105	ILE	0	-0.023	-0.009	31.132	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	106	LEU	0	0.039	0.031	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	107	ASN	0	-0.041	-0.025	33.529	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	108	ARG	1	0.828	0.909	35.981	0.037	0.037	0.000	0.000	0.000	0.000
107	D	109	HIS	0	0.058	0.034	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	110	ASP	-1	-0.835	-0.930	38.455	-0.051	-0.051	0.000	0.000	0.000	0.000
109	D	111	ASN	0	-0.096	-0.059	37.432	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	112	GLN	0	-0.020	0.009	32.002	-0.015	-0.015	0.000	0.000	0.000	0.000
111	D	113	ASN	0	0.056	0.010	28.652	0.015	0.015	0.000	0.000	0.000	0.000
112	D	114	LEU	0	-0.046	-0.009	30.500	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	115	ARG	1	0.847	0.915	22.752	0.134	0.134	0.000	0.000	0.000	0.000
114	D	116	VAL	0	0.015	0.015	26.503	0.000	0.000	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.036	0.026	22.778	0.006	0.006	0.000	0.000	0.000	0.000
116	D	118	LYS	1	0.936	0.963	23.471	-0.046	-0.046	0.000	0.000	0.000	0.000
117	D	119	ILE	0	-0.008	0.017	21.438	0.018	0.018	0.000	0.000	0.000	0.000
118	D	120	SER	0	-0.042	-0.052	22.961	-0.011	-0.011	0.000	0.000	0.000	0.000
119	D	121	MET	0	0.009	-0.018	23.282	0.025	0.025	0.000	0.000	0.000	0.000
120	D	122	PRO	0	-0.088	-0.029	23.494	-0.011	-0.011	0.000	0.000	0.000	0.000
121	D	123	VAL	0	0.044	0.029	26.613	0.004	0.004	0.000	0.000	0.000	0.000
122	D	124	ASN	0	-0.047	-0.016	29.592	0.000	0.000	0.000	0.000	0.000	0.000
123	D	125	THR	0	0.031	0.016	24.852	0.004	0.004	0.000	0.000	0.000	0.000
124	D	126	PRO	0	0.006	0.002	23.119	0.004	0.004	0.000	0.000	0.000	0.000
125	D	127	GLY	0	0.030	0.011	20.631	0.013	0.013	0.000	0.000	0.000	0.000
126	D	128	GLN	0	-0.097	-0.054	20.854	0.029	0.029	0.000	0.000	0.000	0.000
127	D	129	PHE	0	0.026	0.011	22.558	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	130	GLU	-1	-0.901	-0.943	25.931	0.094	0.094	0.000	0.000	0.000	0.000
129	D	131	ASP	-1	-0.925	-0.973	28.237	0.055	0.055	0.000	0.000	0.000	0.000
130	D	132	PHE	0	-0.011	-0.007	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
131	D	133	PHE	0	0.022	-0.010	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
132	D	134	PRO	0	0.000	0.007	36.616	0.001	0.001	0.000	0.000	0.000	0.000
133	D	135	ALA	0	0.033	0.034	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	136	SER	0	0.019	-0.007	38.856	0.004	0.004	0.000	0.000	0.000	0.000
135	D	137	SER	0	-0.138	-0.092	35.897	-0.004	-0.004	0.000	0.000	0.000	0.000
136	D	138	ARG	1	1.019	1.018	33.582	0.009	0.009	0.000	0.000	0.000	0.000
137	D	139	ASP	-1	-0.932	-0.970	31.534	0.003	0.003	0.000	0.000	0.000	0.000
138	D	140	GLN	0	-0.034	0.006	32.383	0.005	0.005	0.000	0.000	0.000	0.000
139	D	141	SER	0	0.034	0.017	34.675	-0.004	-0.004	0.000	0.000	0.000	0.000
140	D	142	SER	0	-0.013	-0.009	37.327	0.004	0.004	0.000	0.000	0.000	0.000
141	D	143	TYR	0	0.036	0.002	37.272	0.001	0.001	0.000	0.000	0.000	0.000
142	D	144	LEU	0	-0.012	-0.011	39.525	0.002	0.002	0.000	0.000	0.000	0.000
143	D	145	GLN	0	-0.029	-0.028	41.553	0.001	0.001	0.000	0.000	0.000	0.000
144	D	146	GLY	0	-0.020	0.009	41.430	0.000	0.000	0.000	0.000	0.000	0.000
145	D	147	PHE	0	-0.052	-0.016	42.237	0.002	0.002	0.000	0.000	0.000	0.000
146	D	148	SER	0	0.029	0.011	45.662	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	149	ARG	1	1.014	0.988	48.809	-0.016	-0.016	0.000	0.000	0.000	0.000
148	D	150	ASN	0	0.053	0.028	51.656	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	151	THR	0	-0.020	0.003	48.643	0.000	0.000	0.000	0.000	0.000	0.000
150	D	152	LEU	0	-0.011	-0.005	46.941	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	153	GLU	-1	-0.819	-0.900	50.882	0.014	0.014	0.000	0.000	0.000	0.000
152	D	154	ALA	0	-0.017	-0.009	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	155	ALA	0	-0.078	-0.032	50.881	0.000	0.000	0.000	0.000	0.000	0.000
154	D	156	PHE	0	-0.047	-0.048	47.665	0.000	0.000	0.000	0.000	0.000	0.000
155	D	157	ASN	0	-0.049	-0.005	53.638	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	158	ALA	0	0.021	0.012	55.350	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	159	GLU	-1	-0.879	-0.937	56.554	0.011	0.011	0.000	0.000	0.000	0.000
158	D	160	PHE	0	-0.004	-0.030	48.927	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	161	ASN	0	-0.086	-0.057	52.686	0.000	0.000	0.000	0.000	0.000	0.000
160	D	162	GLU	-1	-0.930	-0.962	53.680	0.005	0.005	0.000	0.000	0.000	0.000
161	D	163	ILE	0	0.046	0.026	49.392	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	164	ARG	1	0.887	0.935	48.639	-0.008	-0.008	0.000	0.000	0.000	0.000
163	D	165	ARG	1	0.924	0.969	48.777	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	166	VAL	0	-0.010	-0.005	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	167	LEU	0	-0.041	-0.014	46.519	0.000	0.000	0.000	0.000	0.000	0.000
166	D	168	LEU	0	-0.056	-0.013	44.626	0.001	0.001	0.000	0.000	0.000	0.000
167	D	169	GLU	-1	-0.847	-0.917	43.971	0.007	0.007	0.000	0.000	0.000	0.000
168	D	170	GLU	-1	-0.963	-0.978	39.751	0.004	0.004	0.000	0.000	0.000	0.000
169	D	171	ASN	0	-0.015	-0.001	41.678	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	192	ASN	0	0.052	0.011	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	193	GLU	-1	-0.825	-0.927	37.149	-0.029	-0.029	0.000	0.000	0.000	0.000
172	D	194	GLY	0	0.004	0.035	34.047	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	195	VAL	0	-0.006	0.003	30.982	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	196	ILE	0	-0.055	-0.018	29.443	0.001	0.001	0.000	0.000	0.000	0.000
175	D	197	VAL	0	0.029	0.022	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	198	LYS	1	0.923	0.960	37.364	0.042	0.042	0.000	0.000	0.000	0.000
177	D	199	VAL	0	-0.016	-0.002	39.310	0.003	0.003	0.000	0.000	0.000	0.000
178	D	200	SER	0	-0.007	-0.006	42.007	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	201	LYS	1	0.964	0.960	44.661	0.045	0.045	0.000	0.000	0.000	0.000
180	D	202	GLU	-1	-0.859	-0.922	46.247	-0.021	-0.021	0.000	0.000	0.000	0.000
181	D	203	HIS	0	-0.002	-0.003	45.235	0.001	0.001	0.000	0.000	0.000	0.000
182	D	204	VAL	0	-0.034	-0.023	41.961	0.002	0.002	0.000	0.000	0.000	0.000
183	D	205	GLU	-1	-0.931	-0.980	44.300	-0.030	-0.030	0.000	0.000	0.000	0.000
184	D	206	GLU	-1	-0.846	-0.907	47.237	-0.013	-0.013	0.000	0.000	0.000	0.000
185	D	207	LEU	0	-0.077	-0.052	41.774	0.002	0.002	0.000	0.000	0.000	0.000
186	D	208	THR	0	-0.063	-0.025	42.329	0.001	0.001	0.000	0.000	0.000	0.000
187	D	209	LYS	1	0.877	0.960	44.827	0.012	0.012	0.000	0.000	0.000	0.000
188	D	210	HIS	0	-0.022	-0.017	47.398	0.000	0.000	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.044	-0.018	42.750	0.002	0.002	0.000	0.000	0.000	0.000
190	D	212	LYS	1	0.887	0.943	43.442	0.007	0.007	0.000	0.000	0.000	0.000
191	D	213	SER	0	0.045	0.015	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	214	VAL	0	-0.009	-0.001	40.318	0.000	0.000	0.000	0.000	0.000	0.000
193	D	215	SER	0	-0.014	-0.012	41.028	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	216	LYS	1	1.033	1.021	41.134	0.009	0.009	0.000	0.000	0.000	0.000
195	D	217	LYS	1	0.927	0.974	40.441	-0.012	-0.012	0.000	0.000	0.000	0.000
196	D	218	GLY	0	-0.022	-0.033	42.220	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.087	-0.071	42.665	0.000	0.000	0.000	0.000	0.000	0.000
198	D	220	GLU	-1	-0.918	-0.953	45.120	0.010	0.010	0.000	0.000	0.000	0.000
199	D	221	GLU	-1	-0.900	-0.922	47.742	0.015	0.015	0.000	0.000	0.000	0.000
200	D	222	GLU	-1	-0.791	-0.901	42.593	0.012	0.012	0.000	0.000	0.000	0.000
201	D	223	GLY	0	0.032	0.042	44.789	0.002	0.002	0.000	0.000	0.000	0.000
202	D	224	ASP	-1	-0.922	-0.991	39.579	0.037	0.037	0.000	0.000	0.000	0.000
203	D	225	ILE	0	-0.091	-0.045	39.299	0.001	0.001	0.000	0.000	0.000	0.000
204	D	226	THR	0	-0.048	-0.022	36.833	-0.003	-0.003	0.000	0.000	0.000	0.000
205	D	227	ASN	0	-0.063	-0.023	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	228	PRO	0	-0.007	-0.014	36.260	0.003	0.003	0.000	0.000	0.000	0.000
207	D	229	ILE	0	-0.027	-0.003	33.266	0.000	0.000	0.000	0.000	0.000	0.000
208	D	230	ASN	0	0.028	0.014	34.298	-0.006	-0.006	0.000	0.000	0.000	0.000
209	D	231	LEU	0	-0.001	-0.016	28.296	0.004	0.004	0.000	0.000	0.000	0.000
210	D	232	ARG	1	0.813	0.907	29.890	0.077	0.077	0.000	0.000	0.000	0.000
211	D	233	GLU	-1	-0.989	-0.985	33.413	-0.017	-0.017	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.045	-0.018	36.483	0.002	0.002	0.000	0.000	0.000	0.000
213	D	235	GLU	-1	-0.908	-0.966	36.944	-0.055	-0.055	0.000	0.000	0.000	0.000
214	D	236	PRO	0	-0.078	-0.028	31.898	0.003	0.003	0.000	0.000	0.000	0.000
215	D	237	ASP	-1	-0.898	-0.945	30.735	-0.016	-0.016	0.000	0.000	0.000	0.000
216	D	238	LEU	0	-0.064	-0.028	26.964	-0.002	-0.002	0.000	0.000	0.000	0.000
217	D	239	SER	0	0.007	-0.016	30.592	-0.010	-0.010	0.000	0.000	0.000	0.000
218	D	240	ASN	0	0.019	0.007	28.959	-0.002	-0.002	0.000	0.000	0.000	0.000
219	D	241	ASN	0	-0.001	-0.010	31.429	0.000	0.000	0.000	0.000	0.000	0.000
220	D	242	PHE	0	-0.046	-0.037	26.450	-0.013	-0.013	0.000	0.000	0.000	0.000
221	D	243	GLY	0	0.013	0.006	26.162	-0.023	-0.023	0.000	0.000	0.000	0.000
222	D	244	LYS	1	0.926	0.977	27.115	0.113	0.113	0.000	0.000	0.000	0.000
223	D	245	LEU	0	0.005	0.001	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
224	D	246	PHE	0	0.066	0.033	27.905	0.006	0.006	0.000	0.000	0.000	0.000
225	D	247	GLU	-1	-0.811	-0.920	27.210	0.005	0.005	0.000	0.000	0.000	0.000
226	D	248	VAL	0	0.009	0.025	30.303	0.001	0.001	0.000	0.000	0.000	0.000
227	D	249	LYS	1	0.961	0.964	30.841	-0.005	-0.005	0.000	0.000	0.000	0.000
228	D	250	PRO	0	0.029	0.024	30.633	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	251	ASP	-1	-0.805	-0.918	33.424	0.020	0.020	0.000	0.000	0.000	0.000
230	D	252	LYS	1	0.987	0.969	37.132	-0.027	-0.027	0.000	0.000	0.000	0.000
231	D	253	LYS	1	0.863	0.946	38.147	-0.007	-0.007	0.000	0.000	0.000	0.000
232	D	254	ASN	0	-0.027	-0.021	35.616	-0.005	-0.005	0.000	0.000	0.000	0.000
233	D	255	PRO	0	0.065	0.035	36.207	0.004	0.004	0.000	0.000	0.000	0.000
234	D	256	GLN	0	0.117	0.063	34.332	0.007	0.007	0.000	0.000	0.000	0.000
235	D	257	LEU	0	-0.031	-0.023	30.908	0.005	0.005	0.000	0.000	0.000	0.000
236	D	258	GLN	0	-0.035	-0.024	32.087	0.005	0.005	0.000	0.000	0.000	0.000
237	D	259	ASP	-1	-0.879	-0.923	33.681	0.056	0.056	0.000	0.000	0.000	0.000
238	D	260	LEU	0	-0.086	-0.048	29.099	0.007	0.007	0.000	0.000	0.000	0.000
239	D	261	ASP	-1	-0.812	-0.903	28.806	0.103	0.103	0.000	0.000	0.000	0.000
240	D	262	MET	0	-0.076	-0.048	25.263	0.012	0.012	0.000	0.000	0.000	0.000
241	D	263	MET	0	-0.056	-0.011	24.709	-0.009	-0.009	0.000	0.000	0.000	0.000
242	D	264	LEU	0	-0.043	-0.010	26.236	0.009	0.009	0.000	0.000	0.000	0.000
243	D	265	THR	0	0.001	-0.007	24.430	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	266	CSD	-1	-0.921	-0.953	25.264	-0.083	-0.083	0.000	0.000	0.000	0.000
245	D	267	VAL	0	-0.009	0.000	21.604	-0.002	-0.002	0.000	0.000	0.000	0.000
246	D	268	GLU	-1	-0.868	-0.940	23.753	-0.125	-0.125	0.000	0.000	0.000	0.000
247	D	269	ILE	0	-0.057	-0.025	20.096	0.006	0.006	0.000	0.000	0.000	0.000
248	D	270	LYS	1	0.942	0.970	23.622	0.137	0.137	0.000	0.000	0.000	0.000
249	D	271	GLU	-1	-0.900	-0.965	22.974	-0.299	-0.299	0.000	0.000	0.000	0.000
250	D	272	GLY	0	-0.023	0.003	22.256	0.021	0.021	0.000	0.000	0.000	0.000
251	D	273	ALA	0	-0.030	0.003	23.079	0.012	0.012	0.000	0.000	0.000	0.000
252	D	274	LEU	0	-0.040	-0.034	17.871	-0.052	-0.052	0.000	0.000	0.000	0.000
253	D	275	VAL	0	-0.004	0.004	19.869	0.036	0.036	0.000	0.000	0.000	0.000
254	D	276	LEU	0	-0.016	-0.018	19.750	-0.028	-0.028	0.000	0.000	0.000	0.000
255	D	277	PRO	0	0.008	-0.002	18.453	0.008	0.008	0.000	0.000	0.000	0.000
256	D	278	HIS	0	-0.044	-0.014	19.282	0.038	0.038	0.000	0.000	0.000	0.000
257	D	279	PHE	0	0.035	0.013	19.319	0.003	0.003	0.000	0.000	0.000	0.000
258	D	280	ASN	0	0.038	0.031	21.054	-0.020	-0.020	0.000	0.000	0.000	0.000
259	D	281	SER	0	0.032	0.014	22.772	0.022	0.022	0.000	0.000	0.000	0.000
260	D	282	LYS	1	0.858	0.921	24.427	-0.084	-0.084	0.000	0.000	0.000	0.000
261	D	283	ALA	0	-0.002	0.016	23.704	0.015	0.015	0.000	0.000	0.000	0.000
262	D	284	MET	0	-0.059	-0.026	17.272	0.014	0.014	0.000	0.000	0.000	0.000
263	D	285	VAL	0	0.010	0.005	18.711	-0.014	-0.014	0.000	0.000	0.000	0.000
264	D	286	ILE	0	-0.021	0.003	16.332	0.031	0.031	0.000	0.000	0.000	0.000
265	D	287	VAL	0	0.021	0.008	16.177	-0.027	-0.027	0.000	0.000	0.000	0.000
266	D	288	VAL	0	-0.022	-0.015	16.284	0.027	0.027	0.000	0.000	0.000	0.000
267	D	289	VAL	0	-0.022	-0.004	15.205	-0.021	-0.021	0.000	0.000	0.000	0.000
268	D	290	ASN	0	0.108	0.052	18.391	0.007	0.007	0.000	0.000	0.000	0.000
269	D	291	LYS	1	1.006	0.996	21.318	0.169	0.169	0.000	0.000	0.000	0.000
270	D	292	GLY	0	0.085	0.065	20.396	-0.001	-0.001	0.000	0.000	0.000	0.000
271	D	293	THR	0	-0.042	-0.021	16.338	-0.022	-0.022	0.000	0.000	0.000	0.000
272	D	294	GLY	0	0.071	0.034	14.942	0.064	0.064	0.000	0.000	0.000	0.000
273	D	295	ASN	0	-0.128	-0.057	11.816	-0.369	-0.369	0.000	0.000	0.000	0.000
274	D	296	LEU	0	0.023	0.022	9.950	0.129	0.129	0.000	0.000	0.000	0.000
275	D	297	GLU	-1	-0.853	-0.895	9.902	-0.982	-0.982	0.000	0.000	0.000	0.000
276	D	298	LEU	0	-0.004	-0.003	9.966	0.163	0.163	0.000	0.000	0.000	0.000
277	D	299	VAL	0	0.023	0.005	10.228	0.028	0.028	0.000	0.000	0.000	0.000
278	D	300	ALA	0	0.017	0.009	11.489	0.029	0.029	0.000	0.000	0.000	0.000
279	D	301	VAL	0	0.018	0.022	13.062	0.047	0.047	0.000	0.000	0.000	0.000
280	D	302	ARG	1	0.821	0.908	10.403	-0.803	-0.803	0.000	0.000	0.000	0.000
281	D	303	LYS	1	0.948	0.968	13.952	-0.489	-0.489	0.000	0.000	0.000	0.000
282	D	304	GLU	-1	-0.920	-0.945	13.568	0.758	0.758	0.000	0.000	0.000	0.000
283	D	323	GLY	0	-0.040	-0.044	23.002	0.017	0.017	0.000	0.000	0.000	0.000
284	D	324	SER	0	0.041	0.021	22.028	-0.024	-0.024	0.000	0.000	0.000	0.000
285	D	325	ASN	0	0.040	0.022	20.445	-0.010	-0.010	0.000	0.000	0.000	0.000
286	D	326	ARG	1	0.920	0.968	17.341	-0.337	-0.337	0.000	0.000	0.000	0.000
287	D	327	GLU	-1	-0.788	-0.867	11.302	1.144	1.144	0.000	0.000	0.000	0.000
288	D	328	VAL	0	0.003	-0.010	13.357	0.036	0.036	0.000	0.000	0.000	0.000
289	D	329	ARG	1	0.859	0.924	7.977	-1.542	-1.542	0.000	0.000	0.000	0.000
290	D	330	ARG	1	0.900	0.916	7.851	0.698	0.698	0.000	0.000	0.000	0.000
291	D	331	TYR	0	-0.028	-0.023	5.365	0.041	0.041	0.000	0.000	0.000	0.000
292	D	332	THR	0	0.016	0.006	5.226	-0.068	-0.068	0.000	0.000	0.000	0.000
293	D	333	ALA	0	-0.018	-0.008	5.529	-1.001	-1.001	0.000	0.000	0.000	0.000
294	D	334	ARG	1	0.962	0.995	7.436	1.953	1.953	0.000	0.000	0.000	0.000
295	D	335	LEU	0	-0.015	0.002	10.033	0.052	0.052	0.000	0.000	0.000	0.000
296	D	336	LYS	1	0.902	0.933	9.867	1.028	1.028	0.000	0.000	0.000	0.000
297	D	337	GLU	-1	-0.869	-0.934	15.138	-0.151	-0.151	0.000	0.000	0.000	0.000
298	D	338	GLY	0	-0.025	0.001	17.549	-0.006	-0.006	0.000	0.000	0.000	0.000
299	D	339	ASP	-1	-0.819	-0.879	12.330	-0.384	-0.384	0.000	0.000	0.000	0.000
300	D	340	VAL	0	0.024	0.007	12.973	0.008	0.008	0.000	0.000	0.000	0.000
301	D	341	PHE	0	-0.062	-0.048	11.733	0.063	0.063	0.000	0.000	0.000	0.000
302	D	342	ILE	0	0.005	0.008	11.588	-0.017	-0.017	0.000	0.000	0.000	0.000
303	D	343	MET	0	0.003	-0.001	13.258	-0.003	-0.003	0.000	0.000	0.000	0.000
304	D	344	PRO	0	-0.031	-0.015	13.648	0.003	0.003	0.000	0.000	0.000	0.000
305	D	345	ALA	0	0.064	0.039	16.515	-0.034	-0.034	0.000	0.000	0.000	0.000
306	D	346	ALA	0	-0.018	-0.008	19.292	0.033	0.033	0.000	0.000	0.000	0.000
307	D	347	HIS	0	-0.107	-0.061	14.031	0.098	0.098	0.000	0.000	0.000	0.000
308	D	348	PRO	0	-0.016	0.000	16.413	-0.036	-0.036	0.000	0.000	0.000	0.000
309	D	349	VAL	0	-0.008	-0.011	14.183	-0.017	-0.017	0.000	0.000	0.000	0.000
310	D	350	ALA	0	0.014	0.015	14.739	0.026	0.026	0.000	0.000	0.000	0.000
311	D	351	ILE	0	-0.002	-0.009	14.587	-0.099	-0.099	0.000	0.000	0.000	0.000
312	D	352	ASN	0	-0.025	-0.004	15.654	0.063	0.063	0.000	0.000	0.000	0.000
313	D	353	ALA	0	0.056	0.043	16.620	-0.081	-0.081	0.000	0.000	0.000	0.000
314	D	354	SER	0	-0.052	-0.052	16.189	-0.004	-0.004	0.000	0.000	0.000	0.000
315	D	355	SER	0	0.016	-0.005	19.053	0.035	0.035	0.000	0.000	0.000	0.000
316	D	356	GLU	-1	-0.850	-0.928	21.258	-0.192	-0.192	0.000	0.000	0.000	0.000
317	D	357	LEU	0	-0.072	-0.027	17.116	-0.015	-0.015	0.000	0.000	0.000	0.000
318	D	358	HIS	0	-0.005	-0.004	21.437	0.029	0.029	0.000	0.000	0.000	0.000
319	D	359	LEU	0	-0.052	-0.034	17.568	-0.013	-0.013	0.000	0.000	0.000	0.000
320	D	360	LEU	0	0.063	0.045	21.124	0.012	0.012	0.000	0.000	0.000	0.000
321	D	361	GLY	0	0.008	-0.006	20.880	0.009	0.009	0.000	0.000	0.000	0.000
322	D	362	PHE	0	0.020	0.001	20.972	0.000	0.000	0.000	0.000	0.000	0.000
323	D	363	GLY	0	-0.005	-0.016	21.464	0.022	0.022	0.000	0.000	0.000	0.000
324	D	364	ILE	0	0.046	0.023	20.977	-0.005	-0.005	0.000	0.000	0.000	0.000
325	D	365	ASN	0	0.005	-0.005	23.894	-0.001	-0.001	0.000	0.000	0.000	0.000
326	D	366	ALA	0	-0.022	-0.013	26.082	-0.001	-0.001	0.000	0.000	0.000	0.000
327	D	367	GLU	-1	-0.896	-0.939	27.725	0.057	0.057	0.000	0.000	0.000	0.000
328	D	368	ASN	0	-0.011	-0.012	30.673	0.001	0.001	0.000	0.000	0.000	0.000
329	D	369	ASN	0	0.030	0.011	25.875	0.016	0.016	0.000	0.000	0.000	0.000
330	D	370	HIS	0	-0.049	-0.017	28.089	-0.014	-0.014	0.000	0.000	0.000	0.000
331	D	371	ARG	1	0.836	0.914	23.622	0.023	0.023	0.000	0.000	0.000	0.000
332	D	372	ILE	0	0.010	0.005	24.932	-0.007	-0.007	0.000	0.000	0.000	0.000
333	D	373	PHE	0	0.032	0.005	23.763	-0.007	-0.007	0.000	0.000	0.000	0.000
334	D	374	LEU	0	-0.027	-0.017	20.169	0.015	0.015	0.000	0.000	0.000	0.000
335	D	375	ALA	0	-0.018	-0.013	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
336	D	376	GLY	0	0.000	-0.007	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
337	D	377	ASP	-1	-0.929	-0.953	28.565	-0.033	-0.033	0.000	0.000	0.000	0.000
338	D	378	LYS	1	0.981	0.981	31.791	0.061	0.061	0.000	0.000	0.000	0.000
339	D	379	ASP	-1	-0.856	-0.906	28.884	-0.031	-0.031	0.000	0.000	0.000	0.000
340	D	380	ASN	0	-0.024	-0.012	27.884	0.013	0.013	0.000	0.000	0.000	0.000
341	D	381	VAL	0	0.039	0.004	26.229	0.006	0.006	0.000	0.000	0.000	0.000
342	D	382	ILE	0	-0.019	-0.016	24.144	0.008	0.008	0.000	0.000	0.000	0.000
343	D	383	ASP	-1	-0.921	-0.978	28.613	-0.011	-0.011	0.000	0.000	0.000	0.000
344	D	384	GLN	0	0.008	0.008	31.639	0.006	0.006	0.000	0.000	0.000	0.000
345	D	385	ILE	0	-0.047	0.007	28.696	0.006	0.006	0.000	0.000	0.000	0.000
346	D	386	GLU	-1	-0.866	-0.933	33.263	0.031	0.031	0.000	0.000	0.000	0.000
347	D	387	LYS	1	0.893	0.966	35.664	0.000	0.000	0.000	0.000	0.000	0.000
348	D	388	GLN	0	0.015	0.001	36.576	-0.003	-0.003	0.000	0.000	0.000	0.000
349	D	389	ALA	0	0.021	0.013	33.937	0.004	0.004	0.000	0.000	0.000	0.000
350	D	390	LYS	1	0.718	0.835	31.966	-0.004	-0.004	0.000	0.000	0.000	0.000
351	D	391	ASP	-1	-0.878	-0.956	32.359	0.027	0.027	0.000	0.000	0.000	0.000
352	D	392	LEU	0	-0.014	0.007	34.319	0.002	0.002	0.000	0.000	0.000	0.000
353	D	393	ALA	0	-0.064	-0.011	29.193	0.008	0.008	0.000	0.000	0.000	0.000
354	D	394	PHE	0	-0.080	-0.047	25.600	0.005	0.005	0.000	0.000	0.000	0.000
355	D	395	PRO	0	0.007	-0.002	27.204	-0.001	-0.001	0.000	0.000	0.000	0.000
356	D	396	GLY	0	-0.044	-0.009	30.338	-0.003	-0.003	0.000	0.000	0.000	0.000
357	D	397	SER	0	0.100	0.048	32.489	0.004	0.004	0.000	0.000	0.000	0.000
358	D	398	GLY	0	0.056	0.015	34.567	-0.004	-0.004	0.000	0.000	0.000	0.000
359	D	399	GLU	-1	-0.836	-0.938	35.712	-0.002	-0.002	0.000	0.000	0.000	0.000
360	D	400	GLN	0	-0.044	-0.015	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
361	D	401	VAL	0	-0.003	0.009	30.092	-0.009	-0.009	0.000	0.000	0.000	0.000
362	D	402	GLU	-1	-0.827	-0.924	31.915	-0.006	-0.006	0.000	0.000	0.000	0.000
363	D	403	LYS	1	0.925	0.974	34.023	0.043	0.043	0.000	0.000	0.000	0.000
364	D	404	LEU	0	-0.041	-0.024	27.270	-0.008	-0.008	0.000	0.000	0.000	0.000
365	D	405	ILE	0	0.012	-0.003	28.955	-0.012	-0.012	0.000	0.000	0.000	0.000
366	D	406	LYS	1	0.913	0.972	30.646	0.024	0.024	0.000	0.000	0.000	0.000
367	D	407	ASN	0	-0.066	-0.035	30.371	0.003	0.003	0.000	0.000	0.000	0.000
368	D	408	GLN	0	-0.031	-0.003	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
369	D	409	LYS	1	0.947	0.969	30.178	0.075	0.075	0.000	0.000	0.000	0.000
370	D	410	GLU	-1	-0.882	-0.931	29.634	-0.105	-0.105	0.000	0.000	0.000	0.000
371	D	411	SER	0	0.003	-0.009	29.226	0.010	0.010	0.000	0.000	0.000	0.000
372	D	412	HIS	0	-0.021	-0.019	26.069	-0.015	-0.015	0.000	0.000	0.000	0.000
373	D	413	PHE	0	0.010	0.006	23.875	-0.019	-0.019	0.000	0.000	0.000	0.000
374	D	414	VAL	0	0.028	0.030	23.975	0.016	0.016	0.000	0.000	0.000	0.000
375	D	415	SER	0	0.051	0.030	24.543	-0.030	-0.030	0.000	0.000	0.000	0.000
376	D	416	ALA	0	-0.029	-0.010	20.700	0.000	0.000	0.000	0.000	0.000	0.000
377	D	417	ARG	1	0.921	0.958	22.422	0.282	0.282	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:3:ASN)