FMO DATABASE

FMODB ID: 85VVY

Calculation Name: 3EHK-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: F

ChEMBL ID:

UniProt ID: Q43607

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	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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6387674.229161
FMO2-HF: Nuclear repulsion	6237061.756136
FMO2-HF: Total energy	-150612.473024
FMO2-MP2: Total energy	-151059.557384

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(F:10:ASN)

Summations of interaction energy for fragment #1(F:10: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.
-4.34	-0.774	0.043	-1.617	-1.992	0.004

Interaction energy analysis for fragmet #1(F:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.035

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	F	12	CYS	0	-0.055	-0.012	3.697	-3.350	-0.638	0.027	-1.412	-1.328	0.004
4	F	13	GLN	0	-0.056	-0.004	3.276	-0.902	-0.145	0.017	-0.201	-0.573	0.000
5	F	14	LEU	0	-0.033	-0.005	5.061	0.044	0.141	-0.001	-0.004	-0.091	0.000
6	F	15	ASN	0	0.012	-0.019	7.641	-0.043	-0.043	0.000	0.000	0.000	0.000
7	F	16	GLN	0	-0.024	-0.005	10.304	0.057	0.057	0.000	0.000	0.000	0.000
8	F	17	LEU	0	-0.003	0.008	12.912	0.047	0.047	0.000	0.000	0.000	0.000
9	F	18	GLN	0	-0.019	-0.018	15.448	-0.020	-0.020	0.000	0.000	0.000	0.000
10	F	19	ALA	0	-0.041	-0.015	18.935	0.052	0.052	0.000	0.000	0.000	0.000
11	F	20	ARG	1	0.739	0.836	16.503	-0.323	-0.323	0.000	0.000	0.000	0.000
12	F	21	GLU	-1	-0.742	-0.869	23.071	0.187	0.187	0.000	0.000	0.000	0.000
13	F	22	PRO	0	-0.040	-0.026	23.834	0.012	0.012	0.000	0.000	0.000	0.000
14	F	23	ASP	-1	-0.843	-0.917	20.810	0.302	0.302	0.000	0.000	0.000	0.000
15	F	24	ASN	0	-0.055	-0.024	22.088	-0.028	-0.028	0.000	0.000	0.000	0.000
16	F	25	ARG	1	0.823	0.878	26.130	-0.181	-0.181	0.000	0.000	0.000	0.000
17	F	26	ILE	0	0.014	0.036	28.926	-0.004	-0.004	0.000	0.000	0.000	0.000
18	F	27	GLN	0	0.010	-0.014	31.474	0.003	0.003	0.000	0.000	0.000	0.000
19	F	28	ALA	0	0.004	0.001	35.095	0.007	0.007	0.000	0.000	0.000	0.000
20	F	29	GLU	-1	-0.839	-0.917	37.191	0.126	0.126	0.000	0.000	0.000	0.000
21	F	30	ALA	0	-0.021	0.005	39.552	-0.009	-0.009	0.000	0.000	0.000	0.000
22	F	31	GLY	0	0.020	-0.004	36.716	0.003	0.003	0.000	0.000	0.000	0.000
23	F	32	GLN	0	-0.006	0.018	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
24	F	33	ILE	0	-0.013	-0.001	27.614	0.007	0.007	0.000	0.000	0.000	0.000
25	F	34	GLU	-1	-0.765	-0.832	27.679	0.193	0.193	0.000	0.000	0.000	0.000
26	F	35	THR	0	-0.014	-0.025	22.711	0.014	0.014	0.000	0.000	0.000	0.000
27	F	36	TRP	0	-0.013	0.002	19.739	-0.013	-0.013	0.000	0.000	0.000	0.000
28	F	37	ASN	0	-0.018	-0.011	17.679	0.138	0.138	0.000	0.000	0.000	0.000
29	F	38	PHE	0	0.034	0.000	14.557	-0.014	-0.014	0.000	0.000	0.000	0.000
30	F	39	ASN	0	-0.010	0.000	13.052	0.300	0.300	0.000	0.000	0.000	0.000
31	F	40	GLN	0	0.003	0.023	12.207	0.027	0.027	0.000	0.000	0.000	0.000
32	F	41	GLY	0	0.038	0.007	9.256	0.188	0.188	0.000	0.000	0.000	0.000
33	F	42	ASP	-1	-0.744	-0.869	9.582	0.648	0.648	0.000	0.000	0.000	0.000
34	F	43	PHE	0	-0.008	-0.006	11.800	0.136	0.136	0.000	0.000	0.000	0.000
35	F	44	GLN	0	-0.041	-0.034	8.038	0.646	0.646	0.000	0.000	0.000	0.000
36	F	46	ALA	0	0.012	-0.008	8.164	0.149	0.149	0.000	0.000	0.000	0.000
37	F	47	GLY	0	0.038	0.031	10.400	-0.041	-0.041	0.000	0.000	0.000	0.000
38	F	48	VAL	0	-0.077	-0.046	11.224	-0.288	-0.288	0.000	0.000	0.000	0.000
39	F	49	ALA	0	0.024	0.015	14.576	0.041	0.041	0.000	0.000	0.000	0.000
40	F	50	ALA	0	-0.001	0.001	17.275	-0.051	-0.051	0.000	0.000	0.000	0.000
41	F	51	SER	0	0.021	0.007	20.780	-0.005	-0.005	0.000	0.000	0.000	0.000
42	F	52	ARG	1	0.741	0.838	24.335	-0.203	-0.203	0.000	0.000	0.000	0.000
43	F	53	ILE	0	0.002	0.010	27.784	-0.006	-0.006	0.000	0.000	0.000	0.000
44	F	54	THR	0	0.013	0.002	30.724	-0.013	-0.013	0.000	0.000	0.000	0.000
45	F	55	ILE	0	-0.005	0.009	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
46	F	56	GLN	0	-0.001	-0.012	37.165	-0.007	-0.007	0.000	0.000	0.000	0.000
47	F	57	ARG	1	0.921	0.951	40.684	-0.094	-0.094	0.000	0.000	0.000	0.000
48	F	58	ASN	0	0.002	0.008	43.666	0.000	0.000	0.000	0.000	0.000	0.000
49	F	59	GLY	0	0.069	0.045	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
50	F	60	LEU	0	-0.041	-0.039	39.156	0.002	0.002	0.000	0.000	0.000	0.000
51	F	61	HIS	0	-0.055	-0.012	30.698	-0.007	-0.007	0.000	0.000	0.000	0.000
52	F	62	LEU	0	0.035	0.005	35.112	0.000	0.000	0.000	0.000	0.000	0.000
53	F	63	PRO	0	-0.014	-0.003	33.823	0.015	0.015	0.000	0.000	0.000	0.000
54	F	64	SER	0	0.006	-0.002	29.404	0.009	0.009	0.000	0.000	0.000	0.000
55	F	65	TYR	0	0.053	0.037	26.419	-0.010	-0.010	0.000	0.000	0.000	0.000
56	F	66	SER	0	-0.002	-0.017	22.321	0.023	0.023	0.000	0.000	0.000	0.000
57	F	67	ASN	0	0.016	-0.009	17.932	-0.092	-0.092	0.000	0.000	0.000	0.000
58	F	68	ALA	0	0.030	0.027	18.137	0.046	0.046	0.000	0.000	0.000	0.000
59	F	69	PRO	0	-0.025	0.007	18.858	-0.074	-0.074	0.000	0.000	0.000	0.000
60	F	70	GLN	0	0.021	-0.012	20.557	0.060	0.060	0.000	0.000	0.000	0.000
61	F	71	LEU	0	-0.046	-0.017	22.928	-0.047	-0.047	0.000	0.000	0.000	0.000
62	F	72	ILE	0	0.001	0.001	24.938	0.011	0.011	0.000	0.000	0.000	0.000
63	F	73	TYR	0	0.012	0.030	27.674	-0.029	-0.029	0.000	0.000	0.000	0.000
64	F	74	ILE	0	-0.023	-0.007	29.402	0.002	0.002	0.000	0.000	0.000	0.000
65	F	75	VAL	0	-0.016	-0.025	30.552	-0.011	-0.011	0.000	0.000	0.000	0.000
66	F	76	GLN	0	-0.007	-0.006	33.214	-0.016	-0.016	0.000	0.000	0.000	0.000
67	F	77	GLY	0	0.063	0.046	36.921	0.008	0.008	0.000	0.000	0.000	0.000
68	F	78	ARG	1	0.796	0.862	39.608	-0.112	-0.112	0.000	0.000	0.000	0.000
69	F	79	GLY	0	0.075	0.041	39.850	0.002	0.002	0.000	0.000	0.000	0.000
70	F	80	VAL	0	-0.041	-0.017	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
71	F	81	LEU	0	0.004	0.004	32.481	0.006	0.006	0.000	0.000	0.000	0.000
72	F	82	GLY	0	0.039	0.014	36.712	-0.008	-0.008	0.000	0.000	0.000	0.000
73	F	83	ALA	0	-0.030	-0.020	33.470	0.009	0.009	0.000	0.000	0.000	0.000
74	F	84	VAL	0	-0.033	-0.005	34.176	-0.014	-0.014	0.000	0.000	0.000	0.000
75	F	85	PHE	0	-0.016	-0.021	32.627	0.018	0.018	0.000	0.000	0.000	0.000
76	F	86	SER	0	0.019	0.003	34.326	-0.009	-0.009	0.000	0.000	0.000	0.000
77	F	87	GLY	0	0.027	0.009	36.337	0.003	0.003	0.000	0.000	0.000	0.000
78	F	88	CYS	0	-0.026	-0.007	36.779	0.005	0.005	0.000	0.000	0.000	0.000
79	F	89	PRO	0	0.068	0.029	40.423	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	90	GLU	-1	-0.888	-0.933	42.385	0.157	0.157	0.000	0.000	0.000	0.000
81	F	91	THR	0	-0.070	-0.049	43.464	-0.006	-0.006	0.000	0.000	0.000	0.000
82	F	92	PHE	0	-0.047	-0.011	44.888	-0.003	-0.003	0.000	0.000	0.000	0.000
83	F	93	GLU	-1	-0.794	-0.889	47.549	0.105	0.105	0.000	0.000	0.000	0.000
84	F	94	GLU	-1	-0.847	-0.911	50.703	0.089	0.089	0.000	0.000	0.000	0.000
85	F	95	SER	0	-0.022	-0.005	54.053	-0.001	-0.001	0.000	0.000	0.000	0.000
86	F	96	GLN	0	-0.045	-0.024	56.864	-0.004	-0.004	0.000	0.000	0.000	0.000
87	F	167	LEU	0	-0.020	-0.008	54.466	-0.002	-0.002	0.000	0.000	0.000	0.000
88	F	168	ASP	-1	-0.896	-0.971	48.522	0.123	0.123	0.000	0.000	0.000	0.000
89	F	169	ARG	1	0.814	0.870	48.324	-0.110	-0.110	0.000	0.000	0.000	0.000
90	F	170	HIS	0	-0.032	-0.011	43.279	0.001	0.001	0.000	0.000	0.000	0.000
91	F	171	GLN	0	0.029	0.008	38.626	0.006	0.006	0.000	0.000	0.000	0.000
92	F	172	LYS	1	0.842	0.931	40.255	-0.153	-0.153	0.000	0.000	0.000	0.000
93	F	173	THR	0	0.030	0.035	39.884	0.014	0.014	0.000	0.000	0.000	0.000
94	F	174	ARG	1	0.854	0.921	36.366	-0.197	-0.197	0.000	0.000	0.000	0.000
95	F	175	ARG	1	0.962	0.998	38.957	-0.120	-0.120	0.000	0.000	0.000	0.000
96	F	176	ILE	0	-0.040	-0.019	35.494	0.003	0.003	0.000	0.000	0.000	0.000
97	F	177	ARG	1	0.831	0.914	37.479	-0.143	-0.143	0.000	0.000	0.000	0.000
98	F	178	GLU	-1	-0.814	-0.902	36.300	0.134	0.134	0.000	0.000	0.000	0.000
99	F	179	GLY	0	-0.011	-0.017	34.471	-0.010	-0.010	0.000	0.000	0.000	0.000
100	F	180	ASP	-1	-0.773	-0.861	34.009	0.172	0.172	0.000	0.000	0.000	0.000
101	F	181	VAL	0	0.009	0.000	27.639	0.007	0.007	0.000	0.000	0.000	0.000
102	F	182	VAL	0	-0.021	-0.014	30.313	-0.010	-0.010	0.000	0.000	0.000	0.000
103	F	183	ALA	0	0.028	0.008	27.208	0.024	0.024	0.000	0.000	0.000	0.000
104	F	184	ILE	0	-0.037	-0.015	26.551	-0.025	-0.025	0.000	0.000	0.000	0.000
105	F	185	PRO	0	0.023	0.001	24.718	0.040	0.040	0.000	0.000	0.000	0.000
106	F	186	ALA	0	0.056	0.041	21.885	-0.013	-0.013	0.000	0.000	0.000	0.000
107	F	187	GLY	0	-0.029	-0.017	24.003	-0.029	-0.029	0.000	0.000	0.000	0.000
108	F	188	VAL	0	-0.047	-0.023	26.894	-0.032	-0.032	0.000	0.000	0.000	0.000
109	F	189	ALA	0	0.000	0.006	29.046	0.015	0.015	0.000	0.000	0.000	0.000
110	F	190	TYR	0	-0.019	-0.027	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
111	F	191	TRP	0	0.051	0.046	32.867	0.005	0.005	0.000	0.000	0.000	0.000
112	F	192	SER	0	-0.028	-0.022	34.391	-0.003	-0.003	0.000	0.000	0.000	0.000
113	F	193	TYR	0	0.037	0.001	36.729	-0.002	-0.002	0.000	0.000	0.000	0.000
114	F	194	ASN	0	-0.056	-0.036	39.622	-0.004	-0.004	0.000	0.000	0.000	0.000
115	F	195	ASP	-1	-0.820	-0.915	41.168	0.118	0.118	0.000	0.000	0.000	0.000
116	F	196	GLY	0	-0.019	0.001	43.581	-0.007	-0.007	0.000	0.000	0.000	0.000
117	F	197	ASP	-1	-0.880	-0.936	44.946	0.102	0.102	0.000	0.000	0.000	0.000
118	F	198	GLN	0	-0.069	-0.036	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
119	F	199	GLU	-1	-0.855	-0.922	38.658	0.136	0.136	0.000	0.000	0.000	0.000
120	F	200	LEU	0	-0.056	0.000	35.947	-0.001	-0.001	0.000	0.000	0.000	0.000
121	F	201	VAL	0	0.008	0.005	32.399	0.008	0.008	0.000	0.000	0.000	0.000
122	F	202	ALA	0	-0.006	-0.011	30.736	-0.004	-0.004	0.000	0.000	0.000	0.000
123	F	203	VAL	0	-0.001	0.008	25.603	0.005	0.005	0.000	0.000	0.000	0.000
124	F	204	ASN	0	-0.056	-0.021	25.114	-0.005	-0.005	0.000	0.000	0.000	0.000
125	F	205	LEU	0	0.022	0.007	19.966	0.018	0.018	0.000	0.000	0.000	0.000
126	F	206	PHE	0	0.024	0.000	19.032	-0.022	-0.022	0.000	0.000	0.000	0.000
127	F	207	HIS	0	0.030	0.010	14.634	0.196	0.196	0.000	0.000	0.000	0.000
128	F	208	VAL	0	0.007	-0.008	12.719	-0.019	-0.019	0.000	0.000	0.000	0.000
129	F	209	SER	0	0.022	0.025	10.797	0.062	0.062	0.000	0.000	0.000	0.000
130	F	210	SER	0	-0.048	-0.009	12.590	-0.048	-0.048	0.000	0.000	0.000	0.000
131	F	211	ASP	-1	-0.850	-0.939	15.889	0.876	0.876	0.000	0.000	0.000	0.000
132	F	212	HIS	0	-0.102	-0.060	17.046	-0.061	-0.061	0.000	0.000	0.000	0.000
133	F	213	ASN	0	-0.054	-0.036	14.909	-0.201	-0.201	0.000	0.000	0.000	0.000
134	F	214	GLN	0	-0.052	-0.026	16.278	0.043	0.043	0.000	0.000	0.000	0.000
135	F	215	LEU	0	-0.064	-0.015	17.564	-0.066	-0.066	0.000	0.000	0.000	0.000
136	F	216	ASP	-1	-0.753	-0.865	13.921	0.897	0.897	0.000	0.000	0.000	0.000
137	F	217	GLN	0	0.034	0.028	8.408	-0.397	-0.397	0.000	0.000	0.000	0.000
138	F	218	ASN	0	-0.042	-0.022	12.560	-0.038	-0.038	0.000	0.000	0.000	0.000
139	F	219	PRO	0	0.001	0.020	15.794	-0.051	-0.051	0.000	0.000	0.000	0.000
140	F	220	ARG	1	0.817	0.879	18.081	-0.764	-0.764	0.000	0.000	0.000	0.000
141	F	221	LYS	1	0.830	0.907	21.686	-0.365	-0.365	0.000	0.000	0.000	0.000
142	F	222	PHE	0	-0.036	-0.001	23.452	-0.009	-0.009	0.000	0.000	0.000	0.000
143	F	223	TYR	0	0.010	-0.026	28.213	-0.012	-0.012	0.000	0.000	0.000	0.000
144	F	224	LEU	0	-0.004	-0.012	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
145	F	225	ALA	0	0.012	-0.001	34.857	-0.014	-0.014	0.000	0.000	0.000	0.000
146	F	226	GLY	0	0.056	0.034	36.107	0.010	0.010	0.000	0.000	0.000	0.000
147	F	227	ASN	0	-0.025	-0.013	35.713	0.019	0.019	0.000	0.000	0.000	0.000
148	F	228	PRO	0	-0.046	-0.002	31.362	-0.007	-0.007	0.000	0.000	0.000	0.000
149	F	229	GLU	-1	-0.823	-0.919	30.028	0.220	0.220	0.000	0.000	0.000	0.000
150	F	230	ASN	0	-0.046	-0.038	25.715	-0.004	-0.004	0.000	0.000	0.000	0.000
151	F	231	GLU	-1	-0.730	-0.821	25.192	0.348	0.348	0.000	0.000	0.000	0.000
152	F	232	PHE	0	-0.007	0.001	20.244	0.011	0.011	0.000	0.000	0.000	0.000
153	F	233	ASN	0	-0.005	0.007	21.368	-0.017	-0.017	0.000	0.000	0.000	0.000
154	F	234	GLN	0	0.051	0.007	22.506	-0.051	-0.051	0.000	0.000	0.000	0.000
155	F	235	GLN	0	-0.013	-0.009	23.980	-0.005	-0.005	0.000	0.000	0.000	0.000
156	F	236	GLY	0	0.051	0.042	24.612	-0.026	-0.026	0.000	0.000	0.000	0.000
157	F	237	GLN	0	-0.094	-0.038	18.812	0.054	0.054	0.000	0.000	0.000	0.000
158	F	268	GLY	0	0.061	0.035	31.012	0.005	0.005	0.000	0.000	0.000	0.000
159	F	269	ASN	0	-0.042	-0.037	31.984	-0.020	-0.020	0.000	0.000	0.000	0.000
160	F	270	ASN	0	-0.071	-0.033	32.185	0.023	0.023	0.000	0.000	0.000	0.000
161	F	271	VAL	0	0.029	0.006	30.479	-0.005	-0.005	0.000	0.000	0.000	0.000
162	F	272	PHE	0	-0.004	-0.003	33.132	-0.005	-0.005	0.000	0.000	0.000	0.000
163	F	273	SER	0	-0.064	-0.053	34.625	-0.009	-0.009	0.000	0.000	0.000	0.000
164	F	274	GLY	0	0.006	0.016	34.159	-0.005	-0.005	0.000	0.000	0.000	0.000
165	F	275	PHE	0	-0.040	-0.010	35.016	-0.003	-0.003	0.000	0.000	0.000	0.000
166	F	276	ASN	0	0.012	-0.002	38.159	-0.008	-0.008	0.000	0.000	0.000	0.000
167	F	277	THR	0	0.030	-0.007	41.468	0.000	0.000	0.000	0.000	0.000	0.000
168	F	278	GLN	0	-0.026	-0.013	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
169	F	279	LEU	0	0.012	0.006	41.027	-0.002	-0.002	0.000	0.000	0.000	0.000
170	F	280	LEU	0	-0.005	0.001	40.202	0.001	0.001	0.000	0.000	0.000	0.000
171	F	281	ALA	0	0.011	-0.004	43.140	0.000	0.000	0.000	0.000	0.000	0.000
172	F	282	GLN	0	-0.021	-0.006	46.729	-0.001	-0.001	0.000	0.000	0.000	0.000
173	F	283	ALA	0	-0.044	-0.022	43.143	-0.002	-0.002	0.000	0.000	0.000	0.000
174	F	284	LEU	0	-0.038	-0.022	42.334	0.001	0.001	0.000	0.000	0.000	0.000
175	F	285	ASN	0	-0.065	-0.021	45.925	-0.005	-0.005	0.000	0.000	0.000	0.000
176	F	286	VAL	0	0.002	0.015	47.474	-0.004	-0.004	0.000	0.000	0.000	0.000
177	F	287	ASN	0	0.013	0.006	50.014	0.002	0.002	0.000	0.000	0.000	0.000
178	F	288	GLU	-1	-0.721	-0.876	48.066	0.112	0.112	0.000	0.000	0.000	0.000
179	F	289	GLU	-1	-0.913	-0.930	47.839	0.111	0.111	0.000	0.000	0.000	0.000
180	F	290	THR	0	-0.015	-0.025	47.889	0.004	0.004	0.000	0.000	0.000	0.000
181	F	291	ALA	0	0.026	0.018	44.722	0.006	0.006	0.000	0.000	0.000	0.000
182	F	292	ARG	1	0.887	0.921	43.481	-0.102	-0.102	0.000	0.000	0.000	0.000
183	F	293	ASN	0	-0.059	-0.040	43.425	0.006	0.006	0.000	0.000	0.000	0.000
184	F	294	LEU	0	-0.017	0.010	41.133	0.005	0.005	0.000	0.000	0.000	0.000
185	F	295	GLN	0	-0.022	0.009	39.448	0.003	0.003	0.000	0.000	0.000	0.000
186	F	296	GLY	0	0.023	0.021	38.763	0.009	0.009	0.000	0.000	0.000	0.000
187	F	297	GLN	0	-0.007	0.000	39.426	-0.004	-0.004	0.000	0.000	0.000	0.000
188	F	298	ASN	0	-0.049	-0.028	40.556	0.003	0.003	0.000	0.000	0.000	0.000
189	F	299	ASP	-1	-0.810	-0.870	39.867	0.152	0.152	0.000	0.000	0.000	0.000
190	F	300	ASN	0	-0.033	-0.032	39.715	0.005	0.005	0.000	0.000	0.000	0.000
191	F	301	ARG	1	0.821	0.893	39.766	-0.150	-0.150	0.000	0.000	0.000	0.000
192	F	302	ASN	0	0.002	0.006	34.386	0.000	0.000	0.000	0.000	0.000	0.000
193	F	303	GLN	0	-0.010	-0.033	29.728	-0.026	-0.026	0.000	0.000	0.000	0.000
194	F	304	ILE	0	-0.056	-0.023	33.270	0.005	0.005	0.000	0.000	0.000	0.000
195	F	305	ILE	0	0.010	0.020	36.907	-0.008	-0.008	0.000	0.000	0.000	0.000
196	F	306	GLN	0	0.000	-0.014	40.598	-0.002	-0.002	0.000	0.000	0.000	0.000
197	F	307	VAL	0	0.000	0.002	43.830	-0.001	-0.001	0.000	0.000	0.000	0.000
198	F	308	ARG	1	0.935	0.973	46.157	-0.094	-0.094	0.000	0.000	0.000	0.000
199	F	309	GLY	0	-0.025	-0.017	49.701	-0.004	-0.004	0.000	0.000	0.000	0.000
200	F	310	ASN	0	-0.022	-0.026	48.812	0.002	0.002	0.000	0.000	0.000	0.000
201	F	311	LEU	0	0.006	0.010	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
202	F	312	ASP	-1	-0.903	-0.952	47.633	0.104	0.104	0.000	0.000	0.000	0.000
203	F	313	PHE	0	-0.006	0.000	44.254	0.003	0.003	0.000	0.000	0.000	0.000
204	F	314	VAL	0	0.028	0.038	48.398	-0.004	-0.004	0.000	0.000	0.000	0.000
205	F	315	GLN	0	-0.090	-0.059	46.846	0.007	0.007	0.000	0.000	0.000	0.000
206	F	316	PRO	0	0.018	0.006	46.449	-0.004	-0.004	0.000	0.000	0.000	0.000
207	F	317	PRO	0	-0.040	-0.012	49.001	-0.003	-0.003	0.000	0.000	0.000	0.000
208	F	318	ARG	1	0.941	0.973	51.381	-0.078	-0.078	0.000	0.000	0.000	0.000
209	F	349	LEU	0	0.024	0.022	46.092	-0.002	-0.002	0.000	0.000	0.000	0.000
210	F	350	GLU	-1	-0.912	-0.989	40.649	0.145	0.145	0.000	0.000	0.000	0.000
211	F	351	GLU	-1	-0.920	-0.964	42.139	0.117	0.117	0.000	0.000	0.000	0.000
212	F	352	THR	0	-0.037	-0.016	40.100	0.004	0.004	0.000	0.000	0.000	0.000
213	F	353	PHE	0	-0.003	-0.006	35.866	0.007	0.007	0.000	0.000	0.000	0.000
214	F	355	SER	0	0.016	0.005	38.593	0.002	0.002	0.000	0.000	0.000	0.000
215	F	356	LEU	0	-0.027	0.018	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
216	F	357	ARG	1	0.865	0.902	35.044	-0.167	-0.167	0.000	0.000	0.000	0.000
217	F	358	LEU	0	0.044	0.019	31.747	0.007	0.007	0.000	0.000	0.000	0.000
218	F	359	LYS	1	0.794	0.879	31.887	-0.154	-0.154	0.000	0.000	0.000	0.000
219	F	360	GLU	-1	-0.750	-0.825	32.256	0.152	0.152	0.000	0.000	0.000	0.000
220	F	361	ASN	0	-0.100	-0.070	33.622	0.000	0.000	0.000	0.000	0.000	0.000
221	F	362	ILE	0	0.060	0.034	29.520	-0.010	-0.010	0.000	0.000	0.000	0.000
222	F	363	GLY	0	0.051	0.040	34.165	-0.003	-0.003	0.000	0.000	0.000	0.000
223	F	364	ASN	0	-0.081	-0.055	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
224	F	365	PRO	0	-0.004	-0.027	38.526	0.002	0.002	0.000	0.000	0.000	0.000
225	F	366	GLU	-1	-0.852	-0.913	39.703	0.093	0.093	0.000	0.000	0.000	0.000
226	F	367	ARG	1	0.786	0.880	36.581	-0.139	-0.139	0.000	0.000	0.000	0.000
227	F	368	ALA	0	-0.007	0.026	35.362	0.011	0.011	0.000	0.000	0.000	0.000
228	F	369	ASP	-1	-0.815	-0.896	32.837	0.131	0.131	0.000	0.000	0.000	0.000
229	F	370	ILE	0	-0.001	0.004	30.981	-0.011	-0.011	0.000	0.000	0.000	0.000
230	F	371	PHE	0	0.001	-0.018	35.082	0.003	0.003	0.000	0.000	0.000	0.000
231	F	372	SER	0	0.012	0.018	37.498	-0.007	-0.007	0.000	0.000	0.000	0.000
232	F	373	PRO	0	0.030	-0.002	39.290	0.000	0.000	0.000	0.000	0.000	0.000
233	F	374	ARG	1	0.878	0.935	41.024	-0.027	-0.027	0.000	0.000	0.000	0.000
234	F	375	ALA	0	0.007	0.010	35.815	-0.006	-0.006	0.000	0.000	0.000	0.000
235	F	376	GLY	0	0.058	0.020	35.102	0.001	0.001	0.000	0.000	0.000	0.000
236	F	377	ARG	1	0.834	0.931	35.069	-0.111	-0.111	0.000	0.000	0.000	0.000
237	F	378	ILE	0	0.003	0.003	28.963	0.002	0.002	0.000	0.000	0.000	0.000
238	F	379	SER	0	-0.005	-0.014	31.638	-0.010	-0.010	0.000	0.000	0.000	0.000
239	F	380	THR	0	-0.033	-0.022	27.568	0.014	0.014	0.000	0.000	0.000	0.000
240	F	381	LEU	0	-0.037	-0.015	27.549	-0.009	-0.009	0.000	0.000	0.000	0.000
241	F	382	ASN	0	0.084	0.028	26.315	0.025	0.025	0.000	0.000	0.000	0.000
242	F	383	SER	0	-0.013	-0.033	26.585	-0.008	-0.008	0.000	0.000	0.000	0.000
243	F	384	HIS	0	-0.047	-0.014	28.777	-0.020	-0.020	0.000	0.000	0.000	0.000
244	F	385	ASN	0	-0.029	0.002	30.838	-0.004	-0.004	0.000	0.000	0.000	0.000
245	F	386	LEU	0	-0.004	-0.009	29.408	-0.010	-0.010	0.000	0.000	0.000	0.000
246	F	387	PRO	0	0.024	0.000	29.844	0.020	0.020	0.000	0.000	0.000	0.000
247	F	388	ILE	0	-0.010	-0.003	27.570	0.010	0.010	0.000	0.000	0.000	0.000
248	F	389	LEU	0	0.006	0.012	25.214	0.023	0.023	0.000	0.000	0.000	0.000
249	F	390	ARG	1	0.966	0.986	24.558	-0.198	-0.198	0.000	0.000	0.000	0.000
250	F	391	PHE	0	-0.055	-0.018	25.022	0.016	0.016	0.000	0.000	0.000	0.000
251	F	392	LEU	0	0.014	0.003	22.475	0.022	0.022	0.000	0.000	0.000	0.000
252	F	393	ARG	1	0.861	0.923	18.814	-0.383	-0.383	0.000	0.000	0.000	0.000
253	F	394	LEU	0	-0.023	0.005	18.792	0.072	0.072	0.000	0.000	0.000	0.000
254	F	395	SER	0	-0.012	-0.018	21.157	-0.065	-0.065	0.000	0.000	0.000	0.000
255	F	396	ALA	0	-0.013	-0.012	22.503	0.031	0.031	0.000	0.000	0.000	0.000
256	F	397	GLU	-1	-0.785	-0.842	24.920	0.145	0.145	0.000	0.000	0.000	0.000
257	F	398	ARG	1	0.787	0.876	27.093	-0.132	-0.132	0.000	0.000	0.000	0.000
258	F	399	GLY	0	0.045	0.034	29.774	-0.012	-0.012	0.000	0.000	0.000	0.000
259	F	400	PHE	0	-0.045	-0.035	31.014	0.001	0.001	0.000	0.000	0.000	0.000
260	F	401	PHE	0	0.007	0.020	29.719	-0.009	-0.009	0.000	0.000	0.000	0.000
261	F	402	TYR	0	-0.075	-0.033	34.252	0.001	0.001	0.000	0.000	0.000	0.000
262	F	403	ARG	1	0.956	0.956	36.588	-0.043	-0.043	0.000	0.000	0.000	0.000
263	F	404	ASN	0	-0.035	0.000	35.228	-0.004	-0.004	0.000	0.000	0.000	0.000
264	F	405	GLY	0	0.032	0.032	35.224	-0.006	-0.006	0.000	0.000	0.000	0.000
265	F	406	ILE	0	-0.020	-0.021	30.139	0.001	0.001	0.000	0.000	0.000	0.000
266	F	407	TYR	0	-0.015	-0.041	26.018	-0.006	-0.006	0.000	0.000	0.000	0.000
267	F	408	SER	0	-0.064	-0.041	27.938	-0.010	-0.010	0.000	0.000	0.000	0.000
268	F	409	PRO	0	0.038	0.035	25.148	0.012	0.012	0.000	0.000	0.000	0.000
269	F	410	HIS	0	-0.054	-0.040	21.705	0.016	0.016	0.000	0.000	0.000	0.000
270	F	411	TRP	0	0.062	0.047	17.705	-0.032	-0.032	0.000	0.000	0.000	0.000
271	F	412	ASN	0	0.020	0.002	16.870	0.020	0.020	0.000	0.000	0.000	0.000
272	F	413	VAL	0	-0.027	-0.008	16.661	-0.007	-0.007	0.000	0.000	0.000	0.000
273	F	414	ASN	0	0.002	-0.004	16.297	-0.032	-0.032	0.000	0.000	0.000	0.000
274	F	415	ALA	0	0.009	0.008	15.512	0.090	0.090	0.000	0.000	0.000	0.000
275	F	416	HIS	0	0.067	0.043	9.421	-0.500	-0.500	0.000	0.000	0.000	0.000
276	F	417	SER	0	-0.019	-0.029	14.795	-0.032	-0.032	0.000	0.000	0.000	0.000
277	F	418	VAL	0	0.023	0.029	16.330	-0.052	-0.052	0.000	0.000	0.000	0.000
278	F	419	VAL	0	-0.031	-0.022	18.732	-0.028	-0.028	0.000	0.000	0.000	0.000
279	F	420	TYR	0	0.059	0.032	22.265	0.000	0.000	0.000	0.000	0.000	0.000
280	F	421	VAL	0	-0.004	0.000	24.977	-0.012	-0.012	0.000	0.000	0.000	0.000
281	F	422	ILE	0	-0.010	-0.007	28.147	0.001	0.001	0.000	0.000	0.000	0.000
282	F	423	ARG	1	0.858	0.898	31.228	-0.090	-0.090	0.000	0.000	0.000	0.000
283	F	424	GLY	0	-0.041	0.003	32.714	-0.002	-0.002	0.000	0.000	0.000	0.000
284	F	425	ASN	0	-0.022	-0.034	31.378	0.009	0.009	0.000	0.000	0.000	0.000
285	F	426	ALA	0	0.050	0.017	28.382	0.000	0.000	0.000	0.000	0.000	0.000
286	F	427	ARG	1	0.823	0.918	25.558	0.091	0.091	0.000	0.000	0.000	0.000
287	F	428	VAL	0	-0.010	-0.014	21.692	0.006	0.006	0.000	0.000	0.000	0.000
288	F	429	GLN	0	-0.066	-0.047	21.453	-0.003	-0.003	0.000	0.000	0.000	0.000
289	F	430	VAL	0	-0.014	-0.021	15.723	0.032	0.032	0.000	0.000	0.000	0.000
290	F	431	VAL	0	-0.029	-0.009	16.236	-0.032	-0.032	0.000	0.000	0.000	0.000
291	F	432	ASN	0	0.065	0.036	10.861	0.084	0.084	0.000	0.000	0.000	0.000
292	F	433	GLU	-1	-0.853	-0.937	8.182	-1.560	-1.560	0.000	0.000	0.000	0.000
293	F	434	ASN	0	-0.071	-0.033	10.177	0.088	0.088	0.000	0.000	0.000	0.000
294	F	435	GLY	0	-0.036	-0.011	14.175	0.067	0.067	0.000	0.000	0.000	0.000
295	F	436	ASP	-1	-0.903	-0.949	14.018	-0.581	-0.581	0.000	0.000	0.000	0.000
296	F	437	ALA	0	-0.022	-0.019	15.443	-0.009	-0.009	0.000	0.000	0.000	0.000
297	F	438	ILE	0	-0.014	-0.004	11.074	0.041	0.041	0.000	0.000	0.000	0.000
298	F	439	LEU	0	-0.022	-0.002	15.110	0.050	0.050	0.000	0.000	0.000	0.000
299	F	440	ASP	-1	-0.763	-0.855	18.217	-0.118	-0.118	0.000	0.000	0.000	0.000
300	F	441	GLN	0	0.027	0.013	21.872	-0.003	-0.003	0.000	0.000	0.000	0.000
301	F	442	GLU	-1	-0.849	-0.909	24.463	0.026	0.026	0.000	0.000	0.000	0.000
302	F	443	VAL	0	-0.024	0.014	23.498	0.004	0.004	0.000	0.000	0.000	0.000
303	F	444	GLN	0	-0.061	-0.062	26.595	0.001	0.001	0.000	0.000	0.000	0.000
304	F	445	GLN	0	-0.032	-0.031	28.665	0.009	0.009	0.000	0.000	0.000	0.000
305	F	446	GLY	0	-0.009	0.011	29.341	-0.007	-0.007	0.000	0.000	0.000	0.000
306	F	447	GLN	0	0.055	0.027	24.738	0.017	0.017	0.000	0.000	0.000	0.000
307	F	448	LEU	0	-0.022	-0.002	18.983	0.000	0.000	0.000	0.000	0.000	0.000
308	F	449	PHE	0	0.023	-0.005	19.145	-0.019	-0.019	0.000	0.000	0.000	0.000
309	F	450	ILE	0	0.018	0.013	14.173	0.055	0.055	0.000	0.000	0.000	0.000
310	F	451	VAL	0	-0.028	-0.004	16.349	-0.092	-0.092	0.000	0.000	0.000	0.000
311	F	452	PRO	0	0.043	0.012	10.830	0.109	0.109	0.000	0.000	0.000	0.000
312	F	453	GLN	0	0.020	0.002	11.287	-0.199	-0.199	0.000	0.000	0.000	0.000
313	F	454	ASN	0	-0.095	-0.066	12.159	-0.151	-0.151	0.000	0.000	0.000	0.000
314	F	455	HIS	0	0.006	0.028	9.945	-0.150	-0.150	0.000	0.000	0.000	0.000
315	F	456	GLY	0	-0.013	0.005	15.049	0.079	0.079	0.000	0.000	0.000	0.000
316	F	457	VAL	0	-0.008	-0.013	18.367	-0.015	-0.015	0.000	0.000	0.000	0.000
317	F	458	ILE	0	-0.010	-0.003	20.935	0.012	0.012	0.000	0.000	0.000	0.000
318	F	459	GLN	0	0.025	0.005	23.701	0.007	0.007	0.000	0.000	0.000	0.000
319	F	460	GLN	0	-0.021	-0.005	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
320	F	461	ALA	0	-0.008	0.014	30.400	0.001	0.001	0.000	0.000	0.000	0.000
321	F	462	GLY	0	0.084	0.034	32.569	-0.011	-0.011	0.000	0.000	0.000	0.000
322	F	463	ASN	0	-0.012	-0.030	34.851	0.002	0.002	0.000	0.000	0.000	0.000
323	F	464	GLN	0	-0.011	-0.011	37.061	-0.002	-0.002	0.000	0.000	0.000	0.000
324	F	465	GLY	0	-0.033	0.001	36.123	0.006	0.006	0.000	0.000	0.000	0.000
325	F	466	PHE	0	0.002	-0.006	26.616	-0.003	-0.003	0.000	0.000	0.000	0.000
326	F	467	GLU	-1	-0.785	-0.861	32.085	0.109	0.109	0.000	0.000	0.000	0.000
327	F	468	TYR	0	-0.027	-0.032	26.237	-0.008	-0.008	0.000	0.000	0.000	0.000
328	F	469	PHE	0	0.038	0.013	24.424	-0.009	-0.009	0.000	0.000	0.000	0.000
329	F	470	ALA	0	0.007	-0.003	22.740	0.003	0.003	0.000	0.000	0.000	0.000
330	F	471	PHE	0	-0.020	-0.008	17.757	-0.019	-0.019	0.000	0.000	0.000	0.000
331	F	472	LYS	1	0.912	0.942	18.735	-0.194	-0.194	0.000	0.000	0.000	0.000
332	F	473	THR	0	0.027	0.024	14.278	-0.054	-0.054	0.000	0.000	0.000	0.000
333	F	474	GLU	-1	-0.775	-0.889	16.245	0.528	0.528	0.000	0.000	0.000	0.000
334	F	475	GLU	-1	-0.841	-0.876	18.826	0.266	0.266	0.000	0.000	0.000	0.000
335	F	476	ASN	0	-0.022	-0.033	22.405	-0.044	-0.044	0.000	0.000	0.000	0.000
336	F	477	ALA	0	-0.011	0.017	20.392	-0.019	-0.019	0.000	0.000	0.000	0.000
337	F	478	PHE	0	-0.024	-0.011	21.174	-0.037	-0.037	0.000	0.000	0.000	0.000
338	F	479	ILE	0	-0.001	-0.005	20.914	0.011	0.011	0.000	0.000	0.000	0.000
339	F	480	ASN	0	-0.016	0.004	22.135	-0.003	-0.003	0.000	0.000	0.000	0.000
340	F	481	THR	0	0.021	0.003	23.227	-0.012	-0.012	0.000	0.000	0.000	0.000
341	F	482	LEU	0	0.013	-0.005	23.001	-0.005	-0.005	0.000	0.000	0.000	0.000
342	F	483	ALA	0	0.042	0.013	27.148	-0.010	-0.010	0.000	0.000	0.000	0.000
343	F	484	GLY	0	0.045	0.028	30.415	0.010	0.010	0.000	0.000	0.000	0.000
344	F	485	ARG	1	0.830	0.923	33.107	-0.026	-0.026	0.000	0.000	0.000	0.000
345	F	486	THR	0	0.004	-0.011	30.995	-0.002	-0.002	0.000	0.000	0.000	0.000
346	F	487	SER	0	-0.027	-0.014	29.053	0.002	0.002	0.000	0.000	0.000	0.000
347	F	488	PHE	0	0.080	0.017	25.257	-0.001	-0.001	0.000	0.000	0.000	0.000
348	F	489	LEU	0	0.019	0.005	27.979	-0.003	-0.003	0.000	0.000	0.000	0.000
349	F	490	ARG	1	0.900	0.947	30.469	0.008	0.008	0.000	0.000	0.000	0.000
350	F	491	ALA	0	-0.015	0.003	30.153	0.003	0.003	0.000	0.000	0.000	0.000
351	F	492	LEU	0	0.008	0.026	27.938	-0.002	-0.002	0.000	0.000	0.000	0.000
352	F	493	PRO	0	0.015	0.009	31.908	0.005	0.005	0.000	0.000	0.000	0.000
353	F	494	ASP	-1	-0.806	-0.922	34.730	-0.053	-0.053	0.000	0.000	0.000	0.000
354	F	495	GLU	-1	-0.790	-0.882	36.506	-0.077	-0.077	0.000	0.000	0.000	0.000
355	F	496	VAL	0	-0.003	0.012	30.756	-0.007	-0.007	0.000	0.000	0.000	0.000
356	F	497	LEU	0	-0.017	0.006	31.000	-0.010	-0.010	0.000	0.000	0.000	0.000
357	F	498	ALA	0	-0.011	-0.013	32.862	-0.007	-0.007	0.000	0.000	0.000	0.000
358	F	499	ASN	0	-0.060	-0.046	34.061	-0.007	-0.007	0.000	0.000	0.000	0.000
359	F	500	ALA	0	-0.025	-0.002	28.417	-0.008	-0.008	0.000	0.000	0.000	0.000
360	F	501	TYR	0	-0.019	-0.017	26.114	-0.006	-0.006	0.000	0.000	0.000	0.000
361	F	502	GLN	0	-0.029	0.001	30.959	-0.001	-0.001	0.000	0.000	0.000	0.000
362	F	503	ILE	0	-0.035	0.004	33.545	0.005	0.005	0.000	0.000	0.000	0.000
363	F	504	SER	0	0.001	-0.018	36.400	0.004	0.004	0.000	0.000	0.000	0.000
364	F	505	ARG	1	0.871	0.891	38.879	0.074	0.074	0.000	0.000	0.000	0.000
365	F	506	GLU	-1	-0.867	-0.915	40.819	-0.040	-0.040	0.000	0.000	0.000	0.000
366	F	507	GLN	0	0.101	0.047	36.953	0.002	0.002	0.000	0.000	0.000	0.000
367	F	508	ALA	0	0.011	0.016	35.652	0.000	0.000	0.000	0.000	0.000	0.000
368	F	509	ARG	1	0.887	0.931	36.379	0.044	0.044	0.000	0.000	0.000	0.000
369	F	510	GLN	0	-0.017	-0.019	38.396	0.001	0.001	0.000	0.000	0.000	0.000
370	F	511	LEU	0	-0.004	-0.006	31.903	0.005	0.005	0.000	0.000	0.000	0.000
371	F	512	LYS	1	0.769	0.917	34.129	0.047	0.047	0.000	0.000	0.000	0.000
372	F	513	TYR	0	-0.021	-0.031	35.812	0.009	0.009	0.000	0.000	0.000	0.000
373	F	514	ASN	0	-0.018	0.010	38.207	0.007	0.007	0.000	0.000	0.000	0.000
374	F	515	ARG	1	0.834	0.894	34.785	0.010	0.010	0.000	0.000	0.000	0.000
375	F	516	GLN	0	-0.001	0.016	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
376	F	517	GLU	-1	-0.780	-0.871	34.734	0.026	0.026	0.000	0.000	0.000	0.000
377	F	518	THR	0	-0.026	-0.027	29.672	-0.009	-0.009	0.000	0.000	0.000	0.000
378	F	519	ILE	0	0.023	0.006	28.225	0.007	0.007	0.000	0.000	0.000	0.000
379	F	520	ALA	0	-0.007	0.007	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
380	F	521	LEU	0	-0.009	0.004	31.581	-0.004	-0.004	0.000	0.000	0.000	0.000
381	F	522	SER	0	0.011	0.005	34.752	0.003	0.003	0.000	0.000	0.000	0.000
382	F	523	SER	0	0.026	0.024	36.888	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:10:ASN)