FMO DATABASE

FMODB ID: G6291

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6181165.482891
FMO2-HF: Nuclear repulsion	6033180.193931
FMO2-HF: Total energy	-147985.28896
FMO2-MP2: Total energy	-148423.172268

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.
-3.974	-1.711	-0.019	-0.947	-1.296	0.003

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 : 0.016 / q_NPA : -0.005

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	-0.062	-0.029	3.812	0.260	2.042	-0.020	-0.778	-0.984	0.002
4	D	6	PHE	0	0.060	0.025	5.369	-0.020	0.104	-0.001	-0.004	-0.118	0.000
5	D	7	TYR	0	-0.032	-0.023	5.893	-0.210	-0.210	0.000	0.000	0.000	0.000
6	D	8	PHE	0	-0.013	-0.015	7.138	0.964	0.964	0.000	0.000	0.000	0.000
7	D	9	PRO	0	0.011	0.023	7.996	-0.150	-0.150	0.000	0.000	0.000	0.000
8	D	10	SER	0	0.096	0.038	10.879	0.071	0.071	0.000	0.000	0.000	0.000
9	D	11	ARG	1	0.941	0.974	6.248	-0.497	-0.497	0.000	0.000	0.000	0.000
10	D	12	ARG	1	0.829	0.910	5.424	-1.446	-1.446	0.000	0.000	0.000	0.000
11	D	13	PHE	0	-0.014	0.005	12.011	-0.009	-0.009	0.000	0.000	0.000	0.000
12	D	14	SER	0	0.000	0.011	15.630	-0.014	-0.014	0.000	0.000	0.000	0.000
13	D	15	THR	0	-0.021	-0.031	18.004	-0.010	-0.010	0.000	0.000	0.000	0.000
14	D	16	ARG	1	0.825	0.926	21.682	-0.087	-0.087	0.000	0.000	0.000	0.000
15	D	17	TYR	0	0.057	0.011	24.114	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	18	GLY	0	-0.045	-0.030	26.434	0.001	0.001	0.000	0.000	0.000	0.000
17	D	19	ASN	0	0.009	-0.005	27.741	-0.001	-0.001	0.000	0.000	0.000	0.000
18	D	20	GLN	0	0.024	0.008	29.977	0.000	0.000	0.000	0.000	0.000	0.000
19	D	21	ASN	0	-0.076	-0.043	32.333	-0.010	-0.010	0.000	0.000	0.000	0.000
20	D	22	GLY	0	0.018	0.007	28.991	-0.005	-0.005	0.000	0.000	0.000	0.000
21	D	23	ARG	1	0.832	0.901	21.445	-0.011	-0.011	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.040	0.029	24.764	-0.003	-0.003	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.900	0.944	17.285	-0.061	-0.061	0.000	0.000	0.000	0.000
24	D	26	VAL	0	0.045	0.016	19.127	-0.007	-0.007	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.026	0.008	12.230	0.038	0.038	0.000	0.000	0.000	0.000
26	D	28	GLN	0	0.042	0.022	9.520	0.152	0.152	0.000	0.000	0.000	0.000
27	D	29	ARG	1	0.861	0.907	14.272	-0.184	-0.184	0.000	0.000	0.000	0.000
28	D	30	PHE	0	0.053	0.013	12.158	0.060	0.060	0.000	0.000	0.000	0.000
29	D	31	ASP	-1	-0.817	-0.899	11.775	0.261	0.261	0.000	0.000	0.000	0.000
30	D	32	GLN	0	-0.006	-0.001	12.575	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	33	ARG	1	0.730	0.896	3.586	-3.335	-2.978	0.002	-0.165	-0.194	0.001
32	D	34	SER	0	0.018	-0.001	7.944	-0.044	-0.044	0.000	0.000	0.000	0.000
33	D	35	ARG	1	1.032	0.997	9.841	-0.230	-0.230	0.000	0.000	0.000	0.000
34	D	36	GLN	0	0.000	0.020	8.836	-0.059	-0.059	0.000	0.000	0.000	0.000
35	D	37	PHE	0	0.018	-0.002	8.525	-0.018	-0.018	0.000	0.000	0.000	0.000
36	D	38	GLN	0	0.056	0.038	14.111	0.008	0.008	0.000	0.000	0.000	0.000
37	D	39	ASN	0	0.001	-0.014	17.071	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	40	LEU	0	0.023	0.023	14.792	-0.010	-0.010	0.000	0.000	0.000	0.000
39	D	41	GLN	0	-0.042	-0.017	17.539	0.007	0.007	0.000	0.000	0.000	0.000
40	D	42	ASN	0	-0.008	-0.013	18.482	0.012	0.012	0.000	0.000	0.000	0.000
41	D	43	HIS	0	0.067	0.038	19.228	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	44	ARG	1	0.797	0.891	17.623	-0.157	-0.157	0.000	0.000	0.000	0.000
43	D	45	ILE	0	0.044	0.023	17.408	-0.016	-0.016	0.000	0.000	0.000	0.000
44	D	46	VAL	0	-0.036	-0.023	19.235	0.019	0.019	0.000	0.000	0.000	0.000
45	D	47	GLN	0	-0.028	-0.025	17.976	-0.035	-0.035	0.000	0.000	0.000	0.000
46	D	48	ILE	0	-0.024	-0.008	22.343	0.008	0.008	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.855	-0.896	24.978	-0.028	-0.028	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.007	0.001	27.015	0.006	0.006	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.915	0.949	29.977	0.008	0.008	0.000	0.000	0.000	0.000
50	D	52	PRO	0	0.016	0.014	33.161	0.003	0.003	0.000	0.000	0.000	0.000
51	D	53	ASN	0	-0.015	0.000	36.396	0.003	0.003	0.000	0.000	0.000	0.000
52	D	54	THR	0	0.010	0.027	33.451	0.002	0.002	0.000	0.000	0.000	0.000
53	D	55	LEU	0	0.011	0.005	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	56	VAL	0	-0.053	-0.028	31.216	0.003	0.003	0.000	0.000	0.000	0.000
55	D	57	LEU	0	0.033	0.000	34.213	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.019	-0.015	35.275	0.003	0.003	0.000	0.000	0.000	0.000
57	D	59	LYS	1	0.937	0.985	30.032	-0.034	-0.034	0.000	0.000	0.000	0.000
58	D	60	HIS	0	0.025	0.031	34.153	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	61	ALA	0	0.052	0.034	29.261	0.003	0.003	0.000	0.000	0.000	0.000
60	D	62	ASP	-1	-0.776	-0.876	29.516	0.068	0.068	0.000	0.000	0.000	0.000
61	D	63	ALA	0	-0.009	-0.023	26.919	0.007	0.007	0.000	0.000	0.000	0.000
62	D	64	ASP	-1	-0.766	-0.844	28.801	0.031	0.031	0.000	0.000	0.000	0.000
63	D	65	ASN	0	0.014	0.010	27.687	0.013	0.013	0.000	0.000	0.000	0.000
64	D	66	ILE	0	0.026	0.029	27.235	-0.006	-0.006	0.000	0.000	0.000	0.000
65	D	67	LEU	0	-0.048	-0.024	26.790	0.006	0.006	0.000	0.000	0.000	0.000
66	D	68	VAL	0	0.040	0.009	26.489	-0.005	-0.005	0.000	0.000	0.000	0.000
67	D	69	ILE	0	-0.034	-0.003	27.468	0.003	0.003	0.000	0.000	0.000	0.000
68	D	70	GLN	0	-0.044	-0.032	21.663	-0.001	-0.001	0.000	0.000	0.000	0.000
69	D	71	GLN	0	0.028	0.010	26.883	-0.018	-0.018	0.000	0.000	0.000	0.000
70	D	72	GLY	0	0.020	0.026	29.055	0.007	0.007	0.000	0.000	0.000	0.000
71	D	73	GLN	0	-0.061	-0.046	32.558	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	74	ALA	0	0.009	0.003	33.678	0.002	0.002	0.000	0.000	0.000	0.000
73	D	75	THR	0	0.020	0.011	35.813	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	76	VAL	0	-0.020	-0.001	33.827	0.003	0.003	0.000	0.000	0.000	0.000
75	D	77	THR	0	-0.016	0.009	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	78	VAL	0	0.009	0.010	36.385	0.003	0.003	0.000	0.000	0.000	0.000
77	D	79	ALA	0	-0.006	-0.013	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	80	ASN	0	0.016	0.016	40.356	0.002	0.002	0.000	0.000	0.000	0.000
79	D	81	GLY	0	-0.002	0.001	42.426	0.000	0.000	0.000	0.000	0.000	0.000
80	D	82	ASN	0	-0.040	-0.024	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
81	D	83	ASN	0	-0.011	-0.006	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.970	0.986	43.616	-0.005	-0.005	0.000	0.000	0.000	0.000
83	D	85	LYS	1	0.832	0.929	42.012	-0.005	-0.005	0.000	0.000	0.000	0.000
84	D	86	SER	0	0.029	-0.002	41.205	0.002	0.002	0.000	0.000	0.000	0.000
85	D	87	PHE	0	-0.003	-0.002	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	88	ASN	0	0.030	0.011	38.955	0.002	0.002	0.000	0.000	0.000	0.000
87	D	89	LEU	0	-0.017	-0.003	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	90	ASP	-1	-0.800	-0.896	35.104	-0.029	-0.029	0.000	0.000	0.000	0.000
89	D	91	GLU	-1	-0.842	-0.925	29.054	-0.067	-0.067	0.000	0.000	0.000	0.000
90	D	92	GLY	0	0.043	0.025	29.850	-0.002	-0.002	0.000	0.000	0.000	0.000
91	D	93	HIS	0	-0.002	0.012	30.856	0.005	0.005	0.000	0.000	0.000	0.000
92	D	94	ALA	0	-0.004	-0.021	30.245	0.003	0.003	0.000	0.000	0.000	0.000
93	D	95	LEU	0	0.014	0.007	31.379	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	96	ARG	1	0.852	0.908	31.609	-0.022	-0.022	0.000	0.000	0.000	0.000
95	D	97	ILE	0	-0.049	-0.036	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	98	PRO	0	0.055	0.034	32.290	0.005	0.005	0.000	0.000	0.000	0.000
97	D	99	SER	0	0.000	0.001	31.921	0.001	0.001	0.000	0.000	0.000	0.000
98	D	100	GLY	0	-0.033	-0.019	33.398	-0.003	-0.003	0.000	0.000	0.000	0.000
99	D	101	PHE	0	-0.013	-0.002	35.803	-0.003	-0.003	0.000	0.000	0.000	0.000
100	D	102	ILE	0	-0.022	-0.008	35.886	0.002	0.002	0.000	0.000	0.000	0.000
101	D	103	SER	0	-0.014	-0.015	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
102	D	104	TYR	0	-0.002	-0.006	35.359	0.003	0.003	0.000	0.000	0.000	0.000
103	D	105	ILE	0	-0.022	-0.012	30.980	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	106	LEU	0	0.022	0.034	35.059	0.001	0.001	0.000	0.000	0.000	0.000
105	D	107	ASN	0	-0.026	-0.020	33.595	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	108	ARG	1	0.813	0.883	35.981	0.021	0.021	0.000	0.000	0.000	0.000
107	D	109	HIS	0	0.041	0.026	36.418	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	110	ASP	-1	-0.776	-0.893	38.406	-0.021	-0.021	0.000	0.000	0.000	0.000
109	D	111	ASN	0	-0.091	-0.058	37.411	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	112	GLN	0	-0.008	0.011	32.196	-0.007	-0.007	0.000	0.000	0.000	0.000
111	D	113	ASN	0	0.008	-0.020	28.339	0.006	0.006	0.000	0.000	0.000	0.000
112	D	114	LEU	0	-0.034	0.001	30.524	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	115	ARG	1	0.827	0.910	22.873	0.066	0.066	0.000	0.000	0.000	0.000
114	D	116	VAL	0	0.019	0.010	26.521	-0.005	-0.005	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.030	0.027	22.741	0.010	0.010	0.000	0.000	0.000	0.000
116	D	118	LYS	1	0.908	0.950	23.335	-0.061	-0.061	0.000	0.000	0.000	0.000
117	D	119	ILE	0	0.001	0.019	21.451	0.015	0.015	0.000	0.000	0.000	0.000
118	D	120	SER	0	-0.045	-0.043	22.796	-0.008	-0.008	0.000	0.000	0.000	0.000
119	D	121	MET	0	0.024	-0.008	23.126	0.015	0.015	0.000	0.000	0.000	0.000
120	D	122	PRO	0	-0.075	-0.021	23.415	-0.007	-0.007	0.000	0.000	0.000	0.000
121	D	123	VAL	0	0.042	0.027	26.477	0.000	0.000	0.000	0.000	0.000	0.000
122	D	124	ASN	0	-0.055	-0.029	29.455	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	125	THR	0	0.031	0.016	24.700	0.002	0.002	0.000	0.000	0.000	0.000
124	D	126	PRO	0	0.014	0.006	22.996	0.004	0.004	0.000	0.000	0.000	0.000
125	D	127	GLY	0	0.025	0.006	20.511	0.012	0.012	0.000	0.000	0.000	0.000
126	D	128	GLN	0	-0.074	-0.046	20.562	0.028	0.028	0.000	0.000	0.000	0.000
127	D	129	PHE	0	0.015	0.008	22.631	-0.005	-0.005	0.000	0.000	0.000	0.000
128	D	130	GLU	-1	-0.894	-0.951	25.829	0.099	0.099	0.000	0.000	0.000	0.000
129	D	131	ASP	-1	-0.849	-0.921	27.952	0.061	0.061	0.000	0.000	0.000	0.000
130	D	132	PHE	0	-0.016	-0.007	30.691	0.000	0.000	0.000	0.000	0.000	0.000
131	D	133	PHE	0	0.033	-0.005	31.414	-0.003	-0.003	0.000	0.000	0.000	0.000
132	D	134	PRO	0	0.007	0.012	36.512	0.001	0.001	0.000	0.000	0.000	0.000
133	D	135	ALA	0	0.029	0.039	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	136	SER	0	0.014	-0.020	38.766	0.004	0.004	0.000	0.000	0.000	0.000
135	D	137	SER	0	-0.119	-0.086	35.472	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	138	ARG	1	0.967	1.000	32.514	-0.030	-0.030	0.000	0.000	0.000	0.000
137	D	139	ASP	-1	-0.920	-0.963	31.355	0.039	0.039	0.000	0.000	0.000	0.000
138	D	140	GLN	0	-0.019	0.017	32.322	0.006	0.006	0.000	0.000	0.000	0.000
139	D	141	SER	0	0.042	0.010	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	142	SER	0	-0.041	-0.028	37.249	0.002	0.002	0.000	0.000	0.000	0.000
141	D	143	TYR	0	0.032	-0.002	37.402	0.001	0.001	0.000	0.000	0.000	0.000
142	D	144	LEU	0	-0.002	-0.008	39.439	0.000	0.000	0.000	0.000	0.000	0.000
143	D	145	GLN	0	-0.015	-0.013	41.444	0.001	0.001	0.000	0.000	0.000	0.000
144	D	146	GLY	0	-0.015	0.010	41.358	0.001	0.001	0.000	0.000	0.000	0.000
145	D	147	PHE	0	-0.066	-0.022	42.167	0.000	0.000	0.000	0.000	0.000	0.000
146	D	148	SER	0	0.018	0.003	45.587	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	149	ARG	1	0.925	0.936	48.743	-0.021	-0.021	0.000	0.000	0.000	0.000
148	D	150	ASN	0	0.058	0.029	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	151	THR	0	-0.016	0.005	48.681	0.000	0.000	0.000	0.000	0.000	0.000
150	D	152	LEU	0	0.003	0.005	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	153	GLU	-1	-0.776	-0.882	50.797	0.018	0.018	0.000	0.000	0.000	0.000
152	D	154	ALA	0	-0.021	-0.011	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	155	ALA	0	-0.068	-0.027	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	156	PHE	0	-0.035	-0.041	47.517	0.000	0.000	0.000	0.000	0.000	0.000
155	D	157	ASN	0	-0.050	-0.004	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	158	ALA	0	0.007	-0.001	55.232	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	159	GLU	-1	-0.868	-0.931	56.469	0.016	0.016	0.000	0.000	0.000	0.000
158	D	160	PHE	0	0.023	-0.012	49.024	0.000	0.000	0.000	0.000	0.000	0.000
159	D	161	ASN	0	-0.054	-0.029	52.614	0.001	0.001	0.000	0.000	0.000	0.000
160	D	162	GLU	-1	-0.805	-0.872	53.608	0.012	0.012	0.000	0.000	0.000	0.000
161	D	163	ILE	0	0.011	0.009	49.445	0.000	0.000	0.000	0.000	0.000	0.000
162	D	164	ARG	1	0.855	0.904	48.311	-0.018	-0.018	0.000	0.000	0.000	0.000
163	D	165	ARG	1	0.809	0.895	48.703	-0.012	-0.012	0.000	0.000	0.000	0.000
164	D	166	VAL	0	-0.028	-0.023	49.832	0.000	0.000	0.000	0.000	0.000	0.000
165	D	167	LEU	0	-0.040	-0.007	46.405	0.000	0.000	0.000	0.000	0.000	0.000
166	D	168	LEU	0	-0.050	-0.017	44.549	0.001	0.001	0.000	0.000	0.000	0.000
167	D	169	GLU	-1	-0.795	-0.865	43.900	0.022	0.022	0.000	0.000	0.000	0.000
168	D	170	GLU	-1	-0.927	-0.967	39.836	0.026	0.026	0.000	0.000	0.000	0.000
169	D	171	ASN	0	-0.025	0.002	41.743	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	192	ASN	0	0.030	-0.010	38.488	0.001	0.001	0.000	0.000	0.000	0.000
171	D	193	GLU	-1	-0.744	-0.865	37.079	0.006	0.006	0.000	0.000	0.000	0.000
172	D	194	GLY	0	0.010	0.033	34.091	0.001	0.001	0.000	0.000	0.000	0.000
173	D	195	VAL	0	-0.014	-0.004	30.855	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	196	ILE	0	-0.055	-0.019	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	197	VAL	0	0.025	0.029	33.986	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	198	LYS	1	0.859	0.918	37.389	0.007	0.007	0.000	0.000	0.000	0.000
177	D	199	VAL	0	-0.030	-0.016	39.351	0.001	0.001	0.000	0.000	0.000	0.000
178	D	200	SER	0	0.002	-0.010	42.007	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	201	LYS	1	0.914	0.931	44.317	0.020	0.020	0.000	0.000	0.000	0.000
180	D	202	GLU	-1	-0.847	-0.918	46.247	-0.005	-0.005	0.000	0.000	0.000	0.000
181	D	203	HIS	0	-0.025	-0.009	45.352	0.001	0.001	0.000	0.000	0.000	0.000
182	D	204	VAL	0	-0.019	-0.011	41.771	0.001	0.001	0.000	0.000	0.000	0.000
183	D	205	GLU	-1	-0.898	-0.962	44.300	-0.014	-0.014	0.000	0.000	0.000	0.000
184	D	206	GLU	-1	-0.795	-0.872	47.237	-0.002	-0.002	0.000	0.000	0.000	0.000
185	D	207	LEU	0	-0.074	-0.046	41.635	0.001	0.001	0.000	0.000	0.000	0.000
186	D	208	THR	0	-0.065	-0.038	42.341	0.000	0.000	0.000	0.000	0.000	0.000
187	D	209	LYS	1	0.812	0.916	44.827	0.002	0.002	0.000	0.000	0.000	0.000
188	D	210	HIS	0	-0.013	-0.008	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.021	0.002	42.740	0.001	0.001	0.000	0.000	0.000	0.000
190	D	212	LYS	1	0.858	0.917	43.515	0.004	0.004	0.000	0.000	0.000	0.000
191	D	213	SER	0	0.049	0.018	42.142	0.000	0.000	0.000	0.000	0.000	0.000
192	D	214	VAL	0	-0.011	0.000	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	215	SER	0	0.002	-0.003	41.022	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	216	LYS	1	1.009	1.007	41.059	0.013	0.013	0.000	0.000	0.000	0.000
195	D	217	LYS	1	0.902	0.967	40.383	0.006	0.006	0.000	0.000	0.000	0.000
196	D	218	GLY	0	-0.028	-0.035	42.056	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.089	-0.070	42.414	0.000	0.000	0.000	0.000	0.000	0.000
198	D	220	GLU	-1	-0.917	-0.949	44.892	0.000	0.000	0.000	0.000	0.000	0.000
199	D	221	GLU	-1	-0.902	-0.930	47.343	0.008	0.008	0.000	0.000	0.000	0.000
200	D	222	GLU	-1	-0.795	-0.902	42.240	0.003	0.003	0.000	0.000	0.000	0.000
201	D	223	GLY	0	0.032	0.046	44.620	0.001	0.001	0.000	0.000	0.000	0.000
202	D	224	ASP	-1	-0.918	-0.991	39.423	0.019	0.019	0.000	0.000	0.000	0.000
203	D	225	ILE	0	-0.077	-0.037	39.127	0.001	0.001	0.000	0.000	0.000	0.000
204	D	226	THR	0	-0.025	-0.011	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	227	ASN	0	-0.024	-0.020	38.664	0.001	0.001	0.000	0.000	0.000	0.000
206	D	228	PRO	0	-0.017	-0.013	36.127	0.001	0.001	0.000	0.000	0.000	0.000
207	D	229	ILE	0	-0.030	-0.002	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	230	ASN	0	0.019	0.018	34.250	-0.003	-0.003	0.000	0.000	0.000	0.000
209	D	231	LEU	0	0.007	-0.009	28.236	0.000	0.000	0.000	0.000	0.000	0.000
210	D	232	ARG	1	0.738	0.845	29.444	0.068	0.068	0.000	0.000	0.000	0.000
211	D	233	GLU	-1	-0.979	-0.986	33.643	-0.025	-0.025	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.042	-0.017	36.735	0.000	0.000	0.000	0.000	0.000	0.000
213	D	235	GLU	-1	-0.906	-0.965	37.154	-0.062	-0.062	0.000	0.000	0.000	0.000
214	D	236	PRO	0	-0.085	-0.029	31.971	0.001	0.001	0.000	0.000	0.000	0.000
215	D	237	ASP	-1	-0.814	-0.898	31.011	-0.051	-0.051	0.000	0.000	0.000	0.000
216	D	238	LEU	0	-0.029	-0.004	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
217	D	239	SER	0	0.031	-0.002	30.764	-0.003	-0.003	0.000	0.000	0.000	0.000
218	D	240	ASN	0	-0.015	-0.015	29.443	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	241	ASN	0	-0.005	-0.005	31.589	0.003	0.003	0.000	0.000	0.000	0.000
220	D	242	PHE	0	-0.037	-0.033	26.597	-0.006	-0.006	0.000	0.000	0.000	0.000
221	D	243	GLY	0	0.018	0.008	26.329	-0.017	-0.017	0.000	0.000	0.000	0.000
222	D	244	LYS	1	0.928	0.977	27.344	0.097	0.097	0.000	0.000	0.000	0.000
223	D	245	LEU	0	0.006	-0.003	24.828	-0.009	-0.009	0.000	0.000	0.000	0.000
224	D	246	PHE	0	0.054	0.029	28.113	0.005	0.005	0.000	0.000	0.000	0.000
225	D	247	GLU	-1	-0.814	-0.911	27.397	-0.050	-0.050	0.000	0.000	0.000	0.000
226	D	248	VAL	0	0.006	0.021	30.249	0.002	0.002	0.000	0.000	0.000	0.000
227	D	249	LYS	1	0.840	0.897	30.654	0.046	0.046	0.000	0.000	0.000	0.000
228	D	250	PRO	0	0.027	0.023	30.441	0.001	0.001	0.000	0.000	0.000	0.000
229	D	251	ASP	-1	-0.792	-0.891	33.229	-0.015	-0.015	0.000	0.000	0.000	0.000
230	D	252	LYS	1	1.015	0.991	36.936	0.002	0.002	0.000	0.000	0.000	0.000
231	D	253	LYS	1	0.857	0.911	37.531	0.020	0.020	0.000	0.000	0.000	0.000
232	D	254	ASN	0	-0.024	-0.024	35.347	0.001	0.001	0.000	0.000	0.000	0.000
233	D	255	PRO	0	0.046	0.021	36.014	0.001	0.001	0.000	0.000	0.000	0.000
234	D	256	GLN	0	0.094	0.064	34.283	0.005	0.005	0.000	0.000	0.000	0.000
235	D	257	LEU	0	-0.025	-0.015	30.657	0.003	0.003	0.000	0.000	0.000	0.000
236	D	258	GLN	0	-0.043	-0.026	31.898	0.001	0.001	0.000	0.000	0.000	0.000
237	D	259	ASP	-1	-0.871	-0.923	33.497	0.021	0.021	0.000	0.000	0.000	0.000
238	D	260	LEU	0	-0.077	-0.043	28.919	0.004	0.004	0.000	0.000	0.000	0.000
239	D	261	ASP	-1	-0.807	-0.899	28.624	0.026	0.026	0.000	0.000	0.000	0.000
240	D	262	MET	0	-0.057	-0.036	24.447	0.005	0.005	0.000	0.000	0.000	0.000
241	D	263	MET	0	-0.067	-0.013	24.296	-0.004	-0.004	0.000	0.000	0.000	0.000
242	D	264	LEU	0	-0.042	-0.009	26.038	0.005	0.005	0.000	0.000	0.000	0.000
243	D	265	THR	0	-0.005	-0.008	24.324	-0.006	-0.006	0.000	0.000	0.000	0.000
244	D	266	CSD	-1	-0.901	-0.954	25.316	-0.068	-0.068	0.000	0.000	0.000	0.000
245	D	267	VAL	0	-0.017	-0.004	22.129	-0.006	-0.006	0.000	0.000	0.000	0.000
246	D	268	GLU	-1	-0.804	-0.892	24.048	-0.099	-0.099	0.000	0.000	0.000	0.000
247	D	269	ILE	0	-0.047	-0.021	20.116	-0.001	-0.001	0.000	0.000	0.000	0.000
248	D	270	LYS	1	0.943	0.977	23.872	0.124	0.124	0.000	0.000	0.000	0.000
249	D	271	GLU	-1	-0.882	-0.955	23.206	-0.232	-0.232	0.000	0.000	0.000	0.000
250	D	272	GLY	0	-0.019	0.001	22.443	0.014	0.014	0.000	0.000	0.000	0.000
251	D	273	ALA	0	-0.036	-0.002	23.239	0.003	0.003	0.000	0.000	0.000	0.000
252	D	274	LEU	0	-0.048	-0.035	18.464	-0.041	-0.041	0.000	0.000	0.000	0.000
253	D	275	VAL	0	0.006	0.007	19.967	0.030	0.030	0.000	0.000	0.000	0.000
254	D	276	LEU	0	-0.023	-0.022	20.088	-0.034	-0.034	0.000	0.000	0.000	0.000
255	D	277	PRO	0	0.007	-0.008	18.812	0.003	0.003	0.000	0.000	0.000	0.000
256	D	278	HIS	0	-0.033	-0.006	19.713	0.045	0.045	0.000	0.000	0.000	0.000
257	D	279	PHE	0	0.045	0.017	19.790	-0.018	-0.018	0.000	0.000	0.000	0.000
258	D	280	ASN	0	0.046	0.032	20.759	0.006	0.006	0.000	0.000	0.000	0.000
259	D	281	SER	0	0.033	0.014	22.786	0.004	0.004	0.000	0.000	0.000	0.000
260	D	282	LYS	1	0.854	0.905	24.223	-0.005	-0.005	0.000	0.000	0.000	0.000
261	D	283	ALA	0	-0.008	0.017	23.514	0.010	0.010	0.000	0.000	0.000	0.000
262	D	284	MET	0	-0.065	-0.028	16.900	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	285	VAL	0	0.011	0.002	18.508	0.003	0.003	0.000	0.000	0.000	0.000
264	D	286	ILE	0	-0.021	0.004	15.991	0.007	0.007	0.000	0.000	0.000	0.000
265	D	287	VAL	0	0.022	0.007	16.058	-0.014	-0.014	0.000	0.000	0.000	0.000
266	D	288	VAL	0	-0.023	-0.012	16.284	0.031	0.031	0.000	0.000	0.000	0.000
267	D	289	VAL	0	-0.015	-0.002	15.419	-0.025	-0.025	0.000	0.000	0.000	0.000
268	D	290	ASN	0	0.057	0.032	18.478	0.024	0.024	0.000	0.000	0.000	0.000
269	D	291	LYS	1	0.929	0.969	21.575	0.107	0.107	0.000	0.000	0.000	0.000
270	D	292	GLY	0	0.090	0.063	20.781	-0.009	-0.009	0.000	0.000	0.000	0.000
271	D	293	THR	0	-0.051	-0.038	16.620	-0.015	-0.015	0.000	0.000	0.000	0.000
272	D	294	GLY	0	0.058	0.034	15.263	0.035	0.035	0.000	0.000	0.000	0.000
273	D	295	ASN	0	-0.117	-0.051	11.940	-0.214	-0.214	0.000	0.000	0.000	0.000
274	D	296	LEU	0	0.011	0.020	10.062	0.089	0.089	0.000	0.000	0.000	0.000
275	D	297	GLU	-1	-0.819	-0.887	10.100	-0.998	-0.998	0.000	0.000	0.000	0.000
276	D	298	LEU	0	0.001	-0.001	10.490	0.154	0.154	0.000	0.000	0.000	0.000
277	D	299	VAL	0	0.017	0.001	10.660	-0.106	-0.106	0.000	0.000	0.000	0.000
278	D	300	ALA	0	0.019	0.012	11.865	0.068	0.068	0.000	0.000	0.000	0.000
279	D	301	VAL	0	0.012	0.016	13.351	0.010	0.010	0.000	0.000	0.000	0.000
280	D	302	ARG	1	0.772	0.867	10.998	-0.141	-0.141	0.000	0.000	0.000	0.000
281	D	303	LYS	1	0.966	0.981	14.322	-0.236	-0.236	0.000	0.000	0.000	0.000
282	D	304	GLU	-1	-0.919	-0.945	13.708	0.381	0.381	0.000	0.000	0.000	0.000
283	D	323	GLY	0	-0.034	-0.036	23.024	0.005	0.005	0.000	0.000	0.000	0.000
284	D	324	SER	0	0.032	0.011	22.209	-0.010	-0.010	0.000	0.000	0.000	0.000
285	D	325	ASN	0	0.041	0.024	20.593	-0.013	-0.013	0.000	0.000	0.000	0.000
286	D	326	ARG	1	0.906	0.960	17.604	-0.095	-0.095	0.000	0.000	0.000	0.000
287	D	327	GLU	-1	-0.750	-0.845	11.886	0.480	0.480	0.000	0.000	0.000	0.000
288	D	328	VAL	0	-0.001	-0.012	13.530	0.008	0.008	0.000	0.000	0.000	0.000
289	D	329	ARG	1	0.819	0.897	8.467	-0.616	-0.616	0.000	0.000	0.000	0.000
290	D	330	ARG	1	0.868	0.907	8.428	0.938	0.938	0.000	0.000	0.000	0.000
291	D	331	TYR	0	-0.018	-0.016	5.467	-0.338	-0.338	0.000	0.000	0.000	0.000
292	D	332	THR	0	0.016	0.003	5.698	0.222	0.222	0.000	0.000	0.000	0.000
293	D	333	ALA	0	-0.018	-0.003	5.677	-0.685	-0.685	0.000	0.000	0.000	0.000
294	D	334	ARG	1	0.954	0.993	7.703	1.308	1.308	0.000	0.000	0.000	0.000
295	D	335	LEU	0	-0.026	-0.005	10.361	0.113	0.113	0.000	0.000	0.000	0.000
296	D	336	LYS	1	0.876	0.924	10.891	0.363	0.363	0.000	0.000	0.000	0.000
297	D	337	GLU	-1	-0.820	-0.920	15.502	-0.059	-0.059	0.000	0.000	0.000	0.000
298	D	338	GLY	0	0.000	0.007	17.464	0.013	0.013	0.000	0.000	0.000	0.000
299	D	339	ASP	-1	-0.832	-0.898	12.432	-0.065	-0.065	0.000	0.000	0.000	0.000
300	D	340	VAL	0	0.032	0.013	12.976	-0.025	-0.025	0.000	0.000	0.000	0.000
301	D	341	PHE	0	-0.042	-0.042	11.624	0.077	0.077	0.000	0.000	0.000	0.000
302	D	342	ILE	0	-0.002	0.008	11.219	-0.015	-0.015	0.000	0.000	0.000	0.000
303	D	343	MET	0	0.001	0.000	13.081	-0.059	-0.059	0.000	0.000	0.000	0.000
304	D	344	PRO	0	-0.022	-0.013	13.517	0.024	0.024	0.000	0.000	0.000	0.000
305	D	345	ALA	0	0.057	0.035	16.332	-0.027	-0.027	0.000	0.000	0.000	0.000
306	D	346	ALA	0	-0.018	-0.014	19.292	0.006	0.006	0.000	0.000	0.000	0.000
307	D	347	HIS	0	-0.057	-0.026	13.954	0.028	0.028	0.000	0.000	0.000	0.000
308	D	348	PRO	0	-0.012	0.002	16.891	-0.017	-0.017	0.000	0.000	0.000	0.000
309	D	349	VAL	0	-0.021	-0.018	14.448	-0.057	-0.057	0.000	0.000	0.000	0.000
310	D	350	ALA	0	0.010	0.017	15.147	0.042	0.042	0.000	0.000	0.000	0.000
311	D	351	ILE	0	0.004	-0.006	14.861	-0.087	-0.087	0.000	0.000	0.000	0.000
312	D	352	ASN	0	-0.027	-0.006	15.771	0.055	0.055	0.000	0.000	0.000	0.000
313	D	353	ALA	0	0.056	0.041	16.799	-0.052	-0.052	0.000	0.000	0.000	0.000
314	D	354	SER	0	-0.037	-0.047	16.463	-0.007	-0.007	0.000	0.000	0.000	0.000
315	D	355	SER	0	0.031	0.009	19.286	0.027	0.027	0.000	0.000	0.000	0.000
316	D	356	GLU	-1	-0.846	-0.915	21.555	-0.156	-0.156	0.000	0.000	0.000	0.000
317	D	357	LEU	0	-0.073	-0.029	17.485	-0.005	-0.005	0.000	0.000	0.000	0.000
318	D	358	HIS	0	0.009	-0.003	21.753	0.020	0.020	0.000	0.000	0.000	0.000
319	D	359	LEU	0	-0.050	-0.035	17.955	-0.002	-0.002	0.000	0.000	0.000	0.000
320	D	360	LEU	0	0.066	0.047	21.169	0.006	0.006	0.000	0.000	0.000	0.000
321	D	361	GLY	0	0.006	-0.005	20.880	0.006	0.006	0.000	0.000	0.000	0.000
322	D	362	PHE	0	0.010	-0.004	20.828	0.003	0.003	0.000	0.000	0.000	0.000
323	D	363	GLY	0	0.003	-0.015	21.268	0.008	0.008	0.000	0.000	0.000	0.000
324	D	364	ILE	0	0.037	0.023	20.845	0.002	0.002	0.000	0.000	0.000	0.000
325	D	365	ASN	0	-0.003	-0.014	23.706	-0.004	-0.004	0.000	0.000	0.000	0.000
326	D	366	ALA	0	-0.014	0.004	25.899	-0.006	-0.006	0.000	0.000	0.000	0.000
327	D	367	GLU	-1	-0.888	-0.937	27.533	0.000	0.000	0.000	0.000	0.000	0.000
328	D	368	ASN	0	-0.029	-0.026	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
329	D	369	ASN	0	0.026	0.020	25.560	0.000	0.000	0.000	0.000	0.000	0.000
330	D	370	HIS	0	-0.028	-0.012	28.091	-0.004	-0.004	0.000	0.000	0.000	0.000
331	D	371	ARG	1	0.794	0.880	23.943	0.070	0.070	0.000	0.000	0.000	0.000
332	D	372	ILE	0	0.013	0.005	25.346	0.000	0.000	0.000	0.000	0.000	0.000
333	D	373	PHE	0	0.041	0.006	24.090	-0.017	-0.017	0.000	0.000	0.000	0.000
334	D	374	LEU	0	-0.025	-0.019	20.690	0.011	0.011	0.000	0.000	0.000	0.000
335	D	375	ALA	0	-0.022	-0.008	24.488	-0.003	-0.003	0.000	0.000	0.000	0.000
336	D	376	GLY	0	0.007	-0.001	26.163	0.001	0.001	0.000	0.000	0.000	0.000
337	D	377	ASP	-1	-0.862	-0.918	29.074	-0.074	-0.074	0.000	0.000	0.000	0.000
338	D	378	LYS	1	0.858	0.920	32.209	0.088	0.088	0.000	0.000	0.000	0.000
339	D	379	ASP	-1	-0.845	-0.911	29.436	-0.083	-0.083	0.000	0.000	0.000	0.000
340	D	380	ASN	0	-0.024	-0.009	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
341	D	381	VAL	0	0.043	0.006	26.673	0.008	0.008	0.000	0.000	0.000	0.000
342	D	382	ILE	0	-0.013	-0.013	24.345	0.008	0.008	0.000	0.000	0.000	0.000
343	D	383	ASP	-1	-0.843	-0.921	28.950	-0.066	-0.066	0.000	0.000	0.000	0.000
344	D	384	GLN	0	-0.016	-0.003	32.008	0.009	0.009	0.000	0.000	0.000	0.000
345	D	385	ILE	0	-0.041	0.009	28.918	0.006	0.006	0.000	0.000	0.000	0.000
346	D	386	GLU	-1	-0.881	-0.939	33.539	-0.025	-0.025	0.000	0.000	0.000	0.000
347	D	387	LYS	1	0.875	0.935	35.871	0.042	0.042	0.000	0.000	0.000	0.000
348	D	388	GLN	0	-0.009	-0.013	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	389	ALA	0	0.030	0.016	34.230	0.002	0.002	0.000	0.000	0.000	0.000
350	D	390	LYS	1	0.724	0.837	32.053	0.055	0.055	0.000	0.000	0.000	0.000
351	D	391	ASP	-1	-0.848	-0.932	32.462	-0.037	-0.037	0.000	0.000	0.000	0.000
352	D	392	LEU	0	-0.015	0.006	34.352	0.001	0.001	0.000	0.000	0.000	0.000
353	D	393	ALA	0	-0.069	-0.012	29.315	0.003	0.003	0.000	0.000	0.000	0.000
354	D	394	PHE	0	-0.070	-0.045	25.719	-0.004	-0.004	0.000	0.000	0.000	0.000
355	D	395	PRO	0	0.005	-0.005	27.116	0.002	0.002	0.000	0.000	0.000	0.000
356	D	396	GLY	0	-0.038	-0.004	30.319	0.002	0.002	0.000	0.000	0.000	0.000
357	D	397	SER	0	0.094	0.042	32.539	0.002	0.002	0.000	0.000	0.000	0.000
358	D	398	GLY	0	0.051	0.011	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
359	D	399	GLU	-1	-0.830	-0.912	35.912	-0.047	-0.047	0.000	0.000	0.000	0.000
360	D	400	GLN	0	-0.048	-0.015	33.739	-0.004	-0.004	0.000	0.000	0.000	0.000
361	D	401	VAL	0	-0.011	0.002	30.235	-0.009	-0.009	0.000	0.000	0.000	0.000
362	D	402	GLU	-1	-0.796	-0.911	32.174	-0.058	-0.058	0.000	0.000	0.000	0.000
363	D	403	LYS	1	0.917	0.969	34.467	0.081	0.081	0.000	0.000	0.000	0.000
364	D	404	LEU	0	-0.040	-0.024	27.513	-0.005	-0.005	0.000	0.000	0.000	0.000
365	D	405	ILE	0	0.004	-0.004	29.136	-0.011	-0.011	0.000	0.000	0.000	0.000
366	D	406	LYS	1	0.885	0.948	30.992	0.074	0.074	0.000	0.000	0.000	0.000
367	D	407	ASN	0	-0.046	-0.017	30.701	0.008	0.008	0.000	0.000	0.000	0.000
368	D	408	GLN	0	-0.018	-0.002	27.144	0.007	0.007	0.000	0.000	0.000	0.000
369	D	409	LYS	1	0.882	0.931	30.642	0.103	0.103	0.000	0.000	0.000	0.000
370	D	410	GLU	-1	-0.816	-0.905	30.134	-0.114	-0.114	0.000	0.000	0.000	0.000
371	D	411	SER	0	-0.012	-0.013	29.688	0.004	0.004	0.000	0.000	0.000	0.000
372	D	412	HIS	0	0.009	0.008	26.399	-0.006	-0.006	0.000	0.000	0.000	0.000
373	D	413	PHE	0	0.004	0.007	24.030	-0.022	-0.022	0.000	0.000	0.000	0.000
374	D	414	VAL	0	0.005	0.015	24.456	0.016	0.016	0.000	0.000	0.000	0.000
375	D	415	SER	0	0.051	0.032	24.774	-0.020	-0.020	0.000	0.000	0.000	0.000
376	D	416	ALA	0	-0.027	-0.007	20.951	-0.006	-0.006	0.000	0.000	0.000	0.000
377	D	417	ARG	1	0.910	0.949	22.672	0.254	0.254	0.000	0.000	0.000	0.000

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