FMO DATABASE

FMODB ID: 1676Z

Calculation Name: 4R27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R27

Chain ID: A

ChEMBL ID:

UniProt ID: L0ELG0

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	417
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7584985.960204
FMO2-HF: Nuclear repulsion	7425314.666031
FMO2-HF: Total energy	-159671.294173
FMO2-MP2: Total energy	-160142.95794

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:17:ASN)

Summations of interaction energy for fragment #1(A:17: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.
-31.523	-31.034	17.535	-8.056	-9.97	-0.003

Interaction energy analysis for fragmet #1(A:17:ASN)

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 : -0.013

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	19	PHE	0	0.026	0.006	1.956	-13.001	-11.064	8.177	-4.378	-5.737	0.039
4	A	20	PRO	0	-0.006	0.006	3.316	-6.714	-5.332	0.193	-0.523	-1.053	-0.004
5	A	21	GLN	0	-0.023	-0.040	5.560	0.228	0.228	0.000	0.000	0.000	0.000
6	A	22	ASP	-1	-0.906	-0.942	7.226	-1.116	-1.116	0.000	0.000	0.000	0.000
7	A	23	PHE	0	-0.041	-0.011	7.063	0.530	0.530	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.035	-0.016	9.019	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	25	TRP	0	0.065	0.036	5.467	0.335	0.335	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.010	-0.017	11.162	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.035	-0.003	14.728	0.082	0.082	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.050	0.015	17.879	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	29	THR	0	-0.045	-0.023	21.053	0.015	0.015	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.095	0.046	24.852	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.009	-0.008	28.101	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	32	HIS	0	-0.043	-0.024	30.736	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.022	-0.019	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.017	-0.004	27.222	0.002	0.002	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.858	-0.926	30.618	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	36	GLY	0	0.071	0.052	32.805	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	37	ASN	0	-0.060	-0.061	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	38	ASN	0	-0.026	-0.019	35.833	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.001	-0.022	38.827	0.004	0.004	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.089	-0.032	41.675	0.005	0.005	0.000	0.000	0.000	0.000
25	A	41	SER	0	0.018	0.008	38.620	0.002	0.002	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.793	-0.887	39.161	0.008	0.008	0.000	0.000	0.000	0.000
27	A	43	VAL	0	0.006	0.004	36.513	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	TRP	0	0.052	0.044	39.651	0.002	0.002	0.000	0.000	0.000	0.000
29	A	45	PHE	0	-0.032	-0.008	41.503	0.001	0.001	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.007	-0.010	40.907	0.002	0.002	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.750	-0.826	38.782	0.011	0.011	0.000	0.000	0.000	0.000
32	A	48	HIS	0	-0.042	-0.018	43.262	0.000	0.000	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.064	-0.018	46.624	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	50	PRO	0	-0.053	-0.052	48.769	0.002	0.002	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.001	0.008	50.143	0.001	0.001	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.032	-0.037	44.448	0.004	0.004	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.006	-0.003	40.953	0.001	0.001	0.000	0.000	0.000	0.000
38	A	54	PHE	0	-0.035	-0.011	37.329	0.005	0.005	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.005	0.002	39.738	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.828	-0.909	38.406	0.024	0.024	0.000	0.000	0.000	0.000
41	A	57	PRO	0	-0.012	-0.014	40.279	0.001	0.001	0.000	0.000	0.000	0.000
42	A	58	SER	0	-0.014	-0.017	36.721	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.024	0.021	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.848	-0.932	38.114	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.001	0.005	33.225	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	62	VAL	0	-0.001	0.012	29.086	0.002	0.002	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.738	-0.838	32.103	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	64	HIS	0	0.024	0.004	25.766	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.039	-0.015	30.977	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	66	HIS	0	-0.075	-0.059	33.583	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.854	0.923	30.703	0.060	0.060	0.000	0.000	0.000	0.000
52	A	68	TYR	0	0.015	0.020	27.747	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	69	ARG	1	0.796	0.863	26.460	0.183	0.183	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.879	-0.946	26.088	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.753	-0.828	25.171	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	72	ILE	0	-0.010	-0.018	21.915	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.005	0.006	21.234	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.040	-0.015	21.434	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	75	ILE	0	-0.010	-0.003	17.637	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	76	ALA	0	0.045	0.015	17.000	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	77	GLY	0	-0.028	-0.006	16.646	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.055	-0.038	16.571	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	79	GLY	0	-0.035	-0.016	13.020	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.033	0.004	11.814	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	81	THR	0	0.056	0.021	10.341	0.047	0.047	0.000	0.000	0.000	0.000
66	A	82	SER	0	-0.066	-0.038	13.261	0.045	0.045	0.000	0.000	0.000	0.000
67	A	83	TYR	0	-0.013	-0.012	15.795	0.032	0.032	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.810	0.894	18.965	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	85	PHE	0	0.017	0.018	21.214	0.013	0.013	0.000	0.000	0.000	0.000
70	A	86	SER	0	0.033	-0.012	24.992	0.004	0.004	0.000	0.000	0.000	0.000
71	A	87	VAL	0	-0.054	-0.003	28.262	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.748	-0.867	31.143	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	89	TRP	0	0.022	-0.005	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	90	ALA	0	0.007	-0.001	36.661	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.805	0.894	34.649	0.048	0.048	0.000	0.000	0.000	0.000
76	A	92	ILE	0	-0.018	-0.008	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	93	GLU	-1	-0.740	-0.851	38.553	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.011	0.007	41.644	0.005	0.005	0.000	0.000	0.000	0.000
79	A	95	GLU	-1	-0.836	-0.938	43.835	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.767	-0.828	45.629	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	97	GLY	0	0.002	0.001	45.181	0.000	0.000	0.000	0.000	0.000	0.000
82	A	98	HIS	0	-0.132	-0.075	46.332	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	99	PHE	0	-0.016	-0.017	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.015	0.015	40.840	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.037	0.002	40.003	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.005	0.007	39.358	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	103	ALA	0	0.003	0.014	37.548	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.018	0.009	35.490	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.758	-0.859	34.468	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.789	0.910	32.603	0.086	0.086	0.000	0.000	0.000	0.000
91	A	107	TYR	0	0.010	-0.034	30.266	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.904	0.967	29.911	0.149	0.149	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.867	0.901	29.865	0.112	0.112	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.001	0.022	26.431	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	111	LEU	0	0.040	0.025	24.933	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.895	-0.949	25.315	-0.227	-0.227	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.025	0.019	26.443	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	114	CYS	0	-0.047	-0.016	21.699	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.861	0.919	21.486	0.226	0.226	0.000	0.000	0.000	0.000
100	A	116	GLU	-1	-0.871	-0.892	22.515	-0.274	-0.274	0.000	0.000	0.000	0.000
101	A	117	HIS	0	-0.056	-0.037	20.765	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	118	GLY	0	-0.013	0.002	17.992	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.057	-0.008	16.643	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	120	THR	0	0.029	-0.002	15.467	0.042	0.042	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.022	-0.003	17.852	0.038	0.038	0.000	0.000	0.000	0.000
106	A	122	VAL	0	0.003	-0.001	17.799	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	123	VAL	0	0.007	0.007	21.015	0.023	0.023	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.021	-0.005	24.832	0.015	0.015	0.000	0.000	0.000	0.000
109	A	125	PHE	0	-0.027	-0.038	26.549	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	126	HIS	0	0.037	0.026	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	127	HIS	0	0.024	-0.010	25.984	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.006	0.010	29.922	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	129	ALA	0	-0.008	0.003	33.545	0.000	0.000	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.009	-0.024	35.878	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	131	PRO	0	0.004	0.003	38.524	0.001	0.001	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.003	0.012	41.365	0.004	0.004	0.000	0.000	0.000	0.000
117	A	133	TRP	0	-0.016	-0.022	42.560	0.005	0.005	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.009	0.014	40.400	0.001	0.001	0.000	0.000	0.000	0.000
119	A	135	LEU	0	0.001	-0.010	42.458	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.865	0.933	46.036	0.011	0.011	0.000	0.000	0.000	0.000
121	A	137	SER	0	-0.056	-0.029	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	GLY	0	0.051	0.035	47.234	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.006	0.003	43.322	0.003	0.003	0.000	0.000	0.000	0.000
124	A	140	TRP	0	-0.037	-0.031	35.689	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	GLU	-1	-0.701	-0.808	40.704	0.035	0.035	0.000	0.000	0.000	0.000
126	A	142	GLY	0	-0.024	0.011	43.549	0.000	0.000	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.962	-0.999	44.259	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.866	0.918	44.754	0.018	0.018	0.000	0.000	0.000	0.000
129	A	145	THR	0	-0.025	-0.017	39.692	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	146	PRO	0	0.004	0.004	38.977	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.825	-0.921	39.382	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.089	-0.032	41.436	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	149	PHE	0	0.048	0.019	32.455	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.044	0.029	36.687	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	151	ARG	1	0.753	0.844	37.632	0.031	0.031	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.067	-0.050	33.079	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	153	CYS	0	-0.013	-0.005	33.435	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.025	0.009	34.221	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.862	0.940	36.429	0.059	0.059	0.000	0.000	0.000	0.000
140	A	156	VAL	0	0.019	0.004	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.022	0.018	29.060	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.014	-0.002	33.062	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.075	-0.039	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.065	-0.046	29.643	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.096	0.045	29.360	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.943	-0.965	28.033	-0.204	-0.204	0.000	0.000	0.000	0.000
147	A	163	LEU	0	-0.100	-0.050	26.061	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	164	ILE	0	-0.015	0.004	23.924	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	165	GLY	0	0.024	0.021	20.262	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.052	-0.036	17.816	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	167	ALA	0	0.009	0.014	21.226	0.007	0.007	0.000	0.000	0.000	0.000
152	A	168	CYS	0	-0.006	-0.004	22.498	0.010	0.010	0.000	0.000	0.000	0.000
153	A	169	THR	0	-0.009	-0.025	25.308	0.001	0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.012	-0.015	28.642	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	171	ASN	0	0.009	0.015	25.973	0.006	0.006	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.818	-0.915	25.888	0.118	0.118	0.000	0.000	0.000	0.000
157	A	173	PRO	0	0.009	-0.007	28.467	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	174	ASN	0	0.016	-0.007	27.454	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.050	0.032	29.542	0.004	0.004	0.000	0.000	0.000	0.000
160	A	176	PRO	0	-0.021	-0.013	31.561	0.006	0.006	0.000	0.000	0.000	0.000
161	A	177	TRP	0	0.033	0.025	34.230	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	LEU	0	-0.006	0.010	29.264	0.004	0.004	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.007	0.014	33.131	0.002	0.002	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.876	-0.907	35.669	0.070	0.070	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.087	-0.044	35.063	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	PHE	0	-0.017	-0.013	32.061	0.004	0.004	0.000	0.000	0.000	0.000
167	A	183	GLY	0	0.011	0.015	38.232	0.001	0.001	0.000	0.000	0.000	0.000
168	A	184	ILE	0	-0.074	-0.052	36.672	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	185	GLY	0	-0.012	-0.010	40.561	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	186	GLY	0	0.083	0.044	41.725	0.005	0.005	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.936	-0.957	42.726	0.050	0.050	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.043	0.032	46.071	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	189	PRO	0	0.036	0.002	47.020	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	GLU	-1	-0.847	-0.924	49.161	0.033	0.033	0.000	0.000	0.000	0.000
175	A	191	ASN	0	-0.066	-0.053	50.570	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.768	0.869	44.262	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	193	GLY	0	0.016	-0.012	49.828	0.000	0.000	0.000	0.000	0.000	0.000
178	A	194	LYS	1	0.814	0.909	48.261	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.007	0.015	47.060	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	PRO	0	0.006	-0.009	50.279	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	197	MET	0	0.006	0.030	42.663	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	198	TRP	0	0.055	0.016	42.240	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.024	0.022	49.014	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	200	ALA	0	-0.004	-0.007	50.806	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.007	-0.001	47.673	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	202	ALA	0	0.037	0.023	49.614	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.028	-0.024	51.927	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.869	0.938	50.420	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.013	-0.005	47.473	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.060	-0.005	51.792	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.043	-0.022	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.786	-0.882	54.070	0.018	0.018	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.005	-0.015	51.112	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	SER	0	-0.071	-0.044	49.715	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.007	-0.010	48.617	0.001	0.001	0.000	0.000	0.000	0.000
196	A	212	VAL	0	-0.033	-0.010	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	213	ALA	0	0.020	0.024	42.660	0.004	0.004	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.020	0.004	40.023	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	215	PHE	0	0.029	0.018	32.094	0.004	0.004	0.000	0.000	0.000	0.000
200	A	216	GLN	0	0.062	0.020	34.354	0.002	0.002	0.000	0.000	0.000	0.000
201	A	217	PHE	0	-0.013	-0.014	35.757	0.007	0.007	0.000	0.000	0.000	0.000
202	A	218	CYS	0	-0.103	-0.025	38.308	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	SER	0	0.074	-0.001	37.864	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	THR	0	-0.065	-0.043	39.361	0.003	0.003	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.787	-0.886	40.812	0.050	0.050	0.000	0.000	0.000	0.000
206	A	222	ALA	0	-0.018	-0.002	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.068	0.029	40.404	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	224	PHE	0	0.015	0.020	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.046	-0.039	37.077	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.009	0.011	38.789	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.808	0.902	34.416	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	228	LEU	0	0.000	0.005	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	229	ALA	0	0.007	-0.001	34.699	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.003	-0.002	36.007	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	231	HIS	0	0.008	0.021	28.011	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.813	0.903	29.596	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	233	ALA	0	0.043	0.022	33.668	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.019	-0.014	32.562	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	235	THR	0	0.002	-0.019	29.057	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.977	-0.976	31.326	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.002	-0.001	34.196	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	238	ILE	0	-0.031	-0.015	28.233	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	239	LYS	1	0.817	0.888	25.592	0.135	0.135	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.043	-0.020	31.244	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	241	HIS	0	-0.111	-0.056	32.521	0.000	0.000	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.784	0.850	24.070	0.234	0.234	0.000	0.000	0.000	0.000
227	A	243	PRO	0	0.020	0.019	28.560	0.001	0.001	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.851	-0.916	24.608	-0.246	-0.246	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.027	0.011	23.101	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	246	ARG	1	0.956	0.989	15.821	0.296	0.296	0.000	0.000	0.000	0.000
231	A	247	VAL	0	0.006	-0.015	22.794	0.001	0.001	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.067	0.038	23.901	0.007	0.007	0.000	0.000	0.000	0.000
233	A	249	TRP	0	-0.082	-0.033	24.901	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	250	THR	0	0.006	-0.006	22.875	0.009	0.009	0.000	0.000	0.000	0.000
235	A	251	LEU	0	-0.017	-0.012	23.698	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.036	0.029	23.982	0.025	0.025	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.062	-0.029	23.294	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	254	SER	0	0.041	0.028	23.590	0.038	0.038	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.794	-0.890	23.013	0.367	0.367	0.000	0.000	0.000	0.000
240	A	256	ILE	0	-0.034	-0.005	24.952	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	257	GLN	0	-0.040	-0.023	25.471	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	258	SER	0	-0.046	-0.054	30.275	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	259	VAL	0	-0.024	-0.006	33.443	0.013	0.013	0.000	0.000	0.000	0.000
244	A	260	PRO	0	-0.031	-0.034	36.314	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	261	GLY	0	-0.003	-0.001	39.547	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.053	0.039	38.257	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	263	GLU	-1	-0.825	-0.893	35.939	0.164	0.164	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.901	-0.960	36.118	0.124	0.124	0.000	0.000	0.000	0.000
249	A	265	ILE	0	-0.013	0.006	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.037	0.019	32.672	0.000	0.000	0.000	0.000	0.000	0.000
251	A	267	ALA	0	-0.069	-0.037	33.045	0.006	0.006	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.041	-0.031	34.060	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	VAL	0	0.033	0.016	32.102	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.861	0.925	27.464	-0.188	-0.188	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.788	0.879	30.580	-0.115	-0.115	0.000	0.000	0.000	0.000
256	A	272	ASP	-1	-0.814	-0.914	32.673	0.084	0.084	0.000	0.000	0.000	0.000
257	A	273	VAL	0	0.007	0.008	29.282	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.041	-0.033	25.960	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.778	-0.888	27.913	0.161	0.161	0.000	0.000	0.000	0.000
260	A	276	ARG	1	0.770	0.873	29.155	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.012	0.010	28.929	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	278	LEU	0	0.000	0.027	23.439	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.811	-0.896	26.885	0.081	0.081	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.027	-0.007	29.557	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.015	-0.014	25.315	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.752	0.869	26.333	-0.095	-0.095	0.000	0.000	0.000	0.000
267	A	283	GLY	0	-0.041	-0.008	27.358	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.811	-0.871	25.138	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.807	-0.895	22.037	-0.134	-0.134	0.000	0.000	0.000	0.000
270	A	286	PHE	0	-0.097	-0.056	18.807	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.008	0.009	20.041	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	288	GLY	0	0.017	0.005	19.470	0.029	0.029	0.000	0.000	0.000	0.000
273	A	289	ILE	0	-0.041	-0.028	18.443	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	290	GLN	0	0.019	0.030	19.385	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	291	THR	0	0.027	0.013	19.751	0.001	0.001	0.000	0.000	0.000	0.000
276	A	292	TYR	0	0.000	-0.012	20.671	0.037	0.037	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.048	0.038	22.838	0.020	0.020	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.765	0.848	24.173	-0.290	-0.290	0.000	0.000	0.000	0.000
279	A	295	THR	0	-0.026	-0.004	26.222	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.000	0.010	29.800	0.002	0.002	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.014	-0.015	32.065	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.035	0.005	35.721	0.008	0.008	0.000	0.000	0.000	0.000
283	A	299	PRO	0	-0.030	-0.014	38.979	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	300	ASP	-1	-0.969	-0.985	42.593	0.099	0.099	0.000	0.000	0.000	0.000
285	A	301	GLY	0	0.008	0.012	39.934	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	302	HIS	0	-0.031	-0.022	33.415	0.018	0.018	0.000	0.000	0.000	0.000
287	A	303	ALA	0	-0.008	-0.007	35.767	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	304	PRO	0	-0.007	-0.012	33.880	0.013	0.013	0.000	0.000	0.000	0.000
289	A	305	ALA	0	0.012	0.022	31.304	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.042	-0.047	33.194	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.911	-0.956	32.129	0.211	0.211	0.000	0.000	0.000	0.000
292	A	308	GLY	0	0.001	0.013	31.188	0.006	0.006	0.000	0.000	0.000	0.000
293	A	309	VAL	0	-0.054	-0.027	24.849	0.024	0.024	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.049	-0.022	27.315	0.008	0.008	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.032	0.025	29.351	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	312	ASN	0	0.029	0.024	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	313	GLN	0	-0.070	-0.055	29.128	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	314	MET	0	-0.030	-0.005	30.799	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	315	GLY	0	-0.038	-0.004	32.461	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.879	-0.935	29.341	0.175	0.175	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.793	-0.881	26.738	0.295	0.295	0.000	0.000	0.000	0.000
302	A	318	ILE	0	-0.053	-0.024	22.549	0.014	0.014	0.000	0.000	0.000	0.000
303	A	319	TYR	0	-0.032	-0.027	22.505	0.030	0.030	0.000	0.000	0.000	0.000
304	A	320	PRO	0	0.031	0.007	17.306	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	321	GLN	0	0.034	0.005	17.640	0.023	0.023	0.000	0.000	0.000	0.000
306	A	322	ALA	0	0.014	0.010	18.620	0.022	0.022	0.000	0.000	0.000	0.000
307	A	323	LEU	0	0.000	0.010	14.314	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	324	GLU	-1	-0.801	-0.862	14.605	1.098	1.098	0.000	0.000	0.000	0.000
309	A	325	ALA	0	-0.010	-0.004	16.154	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.017	-0.033	19.676	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	327	ILE	0	0.036	0.020	13.327	-0.057	-0.057	0.000	0.000	0.000	0.000
312	A	328	ARG	1	0.764	0.842	14.555	-0.864	-0.864	0.000	0.000	0.000	0.000
313	A	329	GLU	-1	-0.894	-0.935	18.548	0.188	0.188	0.000	0.000	0.000	0.000
314	A	330	ALA	0	0.043	0.008	19.240	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	331	TRP	0	0.003	0.004	16.920	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.877	0.943	19.782	-0.284	-0.284	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.057	-0.019	22.907	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	334	ALA	0	0.047	0.015	22.740	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.022	0.003	22.105	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	336	ILE	0	-0.033	-0.002	21.024	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	337	PRO	0	-0.022	-0.013	16.444	0.047	0.047	0.000	0.000	0.000	0.000
322	A	338	VAL	0	0.020	0.017	15.423	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	339	MET	0	-0.047	-0.013	14.758	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	340	VAL	0	0.021	0.022	13.839	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	341	THR	0	-0.038	-0.051	16.216	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.771	-0.859	18.978	0.051	0.051	0.000	0.000	0.000	0.000
327	A	343	ASN	0	0.029	0.006	16.722	0.100	0.100	0.000	0.000	0.000	0.000
328	A	344	GLY	0	0.017	0.021	18.580	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	345	LEU	0	0.009	0.003	20.430	0.013	0.013	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.052	0.048	23.296	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.024	-0.045	24.444	0.003	0.003	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.812	-0.891	26.790	0.074	0.074	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.838	-0.883	26.203	0.178	0.178	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.755	-0.869	21.586	0.146	0.146	0.000	0.000	0.000	0.000
335	A	351	THR	0	-0.064	-0.056	21.669	0.030	0.030	0.000	0.000	0.000	0.000
336	A	352	GLN	0	0.054	0.039	21.354	0.040	0.040	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.808	0.905	19.314	-0.106	-0.106	0.000	0.000	0.000	0.000
338	A	354	VAL	0	-0.001	-0.006	16.436	0.048	0.048	0.000	0.000	0.000	0.000
339	A	355	ALA	0	-0.030	-0.015	16.448	0.085	0.085	0.000	0.000	0.000	0.000
340	A	356	TYR	0	-0.028	-0.024	17.285	0.115	0.115	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.025	0.002	14.304	0.075	0.075	0.000	0.000	0.000	0.000
342	A	358	ARG	1	0.882	0.959	12.455	-0.462	-0.462	0.000	0.000	0.000	0.000
343	A	359	THR	0	0.030	0.010	12.270	0.223	0.223	0.000	0.000	0.000	0.000
344	A	360	ALA	0	-0.008	0.004	13.826	0.103	0.103	0.000	0.000	0.000	0.000
345	A	361	VAL	0	-0.028	-0.012	7.890	0.101	0.101	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.897	-0.955	8.871	2.676	2.676	0.000	0.000	0.000	0.000
347	A	363	GLY	0	0.016	0.013	10.153	0.177	0.177	0.000	0.000	0.000	0.000
348	A	364	VAL	0	-0.014	-0.012	8.558	-0.112	-0.112	0.000	0.000	0.000	0.000
349	A	365	ALA	0	0.002	0.000	6.021	0.200	0.200	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.059	-0.044	7.238	-0.122	-0.122	0.000	0.000	0.000	0.000
351	A	367	CYS	0	-0.057	-0.028	10.384	-0.320	-0.320	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.037	-0.012	5.929	-0.266	-0.266	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.046	-0.019	7.515	-0.485	-0.485	0.000	0.000	0.000	0.000
354	A	370	ASP	-1	-0.869	-0.909	8.572	0.422	0.422	0.000	0.000	0.000	0.000
355	A	371	GLY	0	-0.064	-0.029	10.759	-0.157	-0.157	0.000	0.000	0.000	0.000
356	A	372	ILE	0	-0.038	-0.018	12.084	-0.140	-0.140	0.000	0.000	0.000	0.000
357	A	373	ASP	-1	-0.778	-0.853	11.750	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	374	VAL	0	-0.013	-0.007	10.498	-0.075	-0.075	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.805	0.844	10.586	0.242	0.242	0.000	0.000	0.000	0.000
360	A	376	GLY	0	0.022	0.000	11.061	-0.189	-0.189	0.000	0.000	0.000	0.000
361	A	377	TYR	0	-0.070	-0.049	10.875	0.154	0.154	0.000	0.000	0.000	0.000
362	A	378	ILE	0	-0.022	-0.012	12.743	-0.136	-0.136	0.000	0.000	0.000	0.000
363	A	379	ALA	0	0.023	0.020	15.652	0.035	0.035	0.000	0.000	0.000	0.000
364	A	380	TRP	0	-0.046	-0.029	17.179	-0.070	-0.070	0.000	0.000	0.000	0.000
365	A	381	THR	0	0.001	-0.020	21.016	0.020	0.020	0.000	0.000	0.000	0.000
366	A	382	ALA	0	-0.026	-0.010	20.870	0.001	0.001	0.000	0.000	0.000	0.000
367	A	383	PHE	0	-0.001	-0.015	21.873	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	384	ASP	-1	-0.794	-0.880	25.273	0.067	0.067	0.000	0.000	0.000	0.000
369	A	385	ASN	0	-0.071	-0.052	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	386	PHE	0	0.030	0.037	30.239	0.009	0.009	0.000	0.000	0.000	0.000
371	A	387	GLU	-1	-0.795	-0.876	28.157	0.081	0.081	0.000	0.000	0.000	0.000
372	A	388	TRP	0	0.012	-0.022	30.114	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	389	ILE	0	-0.005	0.000	34.658	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	390	PHE	0	0.025	0.010	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	391	GLY	0	0.001	0.008	36.464	0.000	0.000	0.000	0.000	0.000	0.000
376	A	392	TYR	0	-0.067	-0.061	33.018	0.001	0.001	0.000	0.000	0.000	0.000
377	A	393	GLY	0	-0.014	0.008	34.043	0.001	0.001	0.000	0.000	0.000	0.000
378	A	394	PRO	0	0.031	0.011	30.661	0.004	0.004	0.000	0.000	0.000	0.000
379	A	395	LYS	1	0.763	0.885	28.206	-0.075	-0.075	0.000	0.000	0.000	0.000
380	A	396	PHE	0	0.090	0.020	23.710	0.019	0.019	0.000	0.000	0.000	0.000
381	A	397	GLY	0	-0.023	0.007	23.117	0.011	0.011	0.000	0.000	0.000	0.000
382	A	398	LEU	0	-0.001	0.003	16.916	0.015	0.015	0.000	0.000	0.000	0.000
383	A	399	ILE	0	-0.057	-0.027	20.811	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	400	ALA	0	0.011	0.013	23.588	0.012	0.012	0.000	0.000	0.000	0.000
385	A	401	VAL	0	0.020	-0.006	27.258	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	402	ASP	-1	-0.779	-0.814	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	403	ARG	1	0.858	0.912	33.764	-0.019	-0.019	0.000	0.000	0.000	0.000
388	A	404	SER	0	-0.105	-0.061	35.669	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	405	THR	0	-0.044	-0.064	35.782	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	406	GLN	0	-0.043	-0.026	33.464	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	407	GLU	-1	-0.930	-0.946	30.922	-0.061	-0.061	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.730	0.815	26.387	0.081	0.081	0.000	0.000	0.000	0.000
393	A	409	THR	0	0.000	-0.005	26.810	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	410	PRO	0	-0.060	-0.037	21.148	0.017	0.017	0.000	0.000	0.000	0.000
395	A	411	LYS	1	0.813	0.900	21.957	-0.067	-0.067	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.898	-0.967	17.663	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	413	SER	0	-0.037	-0.056	17.377	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	414	ALA	0	0.013	0.013	16.100	0.005	0.005	0.000	0.000	0.000	0.000
399	A	415	ARG	1	0.917	0.971	15.627	0.045	0.045	0.000	0.000	0.000	0.000
400	A	416	TRP	0	0.021	0.003	10.331	-0.155	-0.155	0.000	0.000	0.000	0.000
401	A	417	LEU	0	0.025	0.018	10.813	-0.055	-0.055	0.000	0.000	0.000	0.000
402	A	418	GLY	0	0.041	0.031	10.674	-0.119	-0.119	0.000	0.000	0.000	0.000
403	A	419	ASN	0	0.031	0.004	11.182	-0.325	-0.325	0.000	0.000	0.000	0.000
404	A	420	PHE	0	0.001	0.007	5.540	-0.648	-0.648	0.000	0.000	0.000	0.000
405	A	421	ALA	0	0.014	0.013	6.385	-0.773	-0.773	0.000	0.000	0.000	0.000
406	A	422	ARG	1	0.813	0.905	6.885	0.009	0.009	0.000	0.000	0.000	0.000
407	A	423	GLN	0	-0.126	-0.067	6.288	-0.102	-0.102	0.000	0.000	0.000	0.000
408	A	424	GLN	0	-0.036	-0.012	1.812	-10.713	-13.700	9.166	-3.137	-3.042	-0.038
409	A	425	ALA	0	-0.015	0.012	3.842	-0.539	-0.382	-0.001	-0.018	-0.138	0.000
410	A	426	PRO	0	-0.002	0.005	6.116	-0.385	-0.385	0.000	0.000	0.000	0.000
411	A	427	ALA	0	-0.010	-0.018	7.626	0.421	0.421	0.000	0.000	0.000	0.000
412	A	428	GLU	-1	-0.921	-0.938	10.347	-1.017	-1.017	0.000	0.000	0.000	0.000
413	A	429	ALA	0	-0.037	-0.022	13.204	0.039	0.039	0.000	0.000	0.000	0.000
414	A	430	PRO	0	-0.009	-0.022	16.894	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	431	GLN	0	0.003	0.003	14.730	0.132	0.132	0.000	0.000	0.000	0.000
416	A	432	PRO	0	-0.059	-0.035	20.017	0.018	0.018	0.000	0.000	0.000	0.000
417	A	433	ALA	0	-0.003	0.013	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASN)