FMO DATABASE

FMODB ID: 17KGZ

Calculation Name: 1T94-B-Xray372

Preferred Name: DNA polymerase kappa

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1T94

Chain ID: B

ChEMBL ID: CHEMBL5365

UniProt ID: Q9UBT6

Base Structure: X-ray

Registration Date: 2023-09-20

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6315961.914244
FMO2-HF: Nuclear repulsion	6159981.041641
FMO2-HF: Total energy	-155980.872603
FMO2-MP2: Total energy	-156431.642731

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(B:75:THR)

Summations of interaction energy for fragment #1(B:75:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.155	-2.926	0.633	-2.249	-3.613	0.013

Interaction energy analysis for fragmet #1(B:75:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.094 / q_NPA : 0.031

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	B	77	GLN	0	0.049	0.025	3.061	-5.408	-2.181	0.126	-1.531	-1.821	0.013
4	B	78	GLN	0	0.006	0.003	2.771	-1.824	-0.481	0.500	-0.540	-1.303	0.000
5	B	79	LEU	0	0.064	0.031	3.415	-0.379	0.280	0.007	-0.178	-0.489	0.000
6	B	80	ARG	1	0.939	0.965	5.606	-0.211	-0.211	0.000	0.000	0.000	0.000
7	B	81	LYS	1	0.932	0.957	7.303	-0.682	-0.682	0.000	0.000	0.000	0.000
8	B	82	ALA	0	0.029	0.032	8.072	0.010	0.010	0.000	0.000	0.000	0.000
9	B	83	GLN	0	0.025	0.000	9.619	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	84	LEU	0	-0.028	-0.001	11.603	0.045	0.045	0.000	0.000	0.000	0.000
11	B	85	GLN	0	0.011	0.005	12.942	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	86	VAL	0	0.008	-0.004	13.039	0.002	0.002	0.000	0.000	0.000	0.000
13	B	87	ASP	-1	-0.758	-0.849	15.403	-0.103	-0.103	0.000	0.000	0.000	0.000
14	B	88	ARG	1	0.836	0.925	17.527	-0.065	-0.065	0.000	0.000	0.000	0.000
15	B	89	PHE	0	0.021	-0.006	18.631	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	90	ALA	0	0.021	0.000	19.156	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	91	MET	0	-0.031	-0.018	20.988	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	92	GLU	-1	-0.849	-0.911	23.107	0.052	0.052	0.000	0.000	0.000	0.000
19	B	93	LEU	0	-0.025	-0.016	22.563	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	94	GLU	-1	-0.780	-0.853	24.832	-0.034	-0.034	0.000	0.000	0.000	0.000
21	B	95	GLN	0	-0.044	-0.003	27.165	0.002	0.002	0.000	0.000	0.000	0.000
22	B	96	SER	0	-0.055	-0.031	28.532	0.000	0.000	0.000	0.000	0.000	0.000
23	B	97	ARG	1	0.795	0.885	26.755	0.027	0.027	0.000	0.000	0.000	0.000
24	B	98	ASN	0	0.024	0.032	31.106	0.000	0.000	0.000	0.000	0.000	0.000
25	B	99	LEU	0	-0.055	-0.041	32.739	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	100	SER	0	-0.016	-0.023	36.493	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	101	ASN	0	0.012	0.016	38.667	0.001	0.001	0.000	0.000	0.000	0.000
28	B	102	THR	0	-0.021	-0.021	39.583	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	103	ILE	0	-0.033	-0.005	37.452	0.001	0.001	0.000	0.000	0.000	0.000
30	B	104	VAL	0	-0.019	-0.026	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	105	HIS	0	-0.039	0.002	39.228	0.000	0.000	0.000	0.000	0.000	0.000
32	B	106	ILE	0	-0.001	-0.007	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	107	ASP	-1	-0.801	-0.900	42.022	-0.022	-0.022	0.000	0.000	0.000	0.000
34	B	108	MET	0	-0.017	-0.002	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	109	ASP	-1	-0.733	-0.861	46.686	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	110	ALA	0	-0.088	-0.060	47.127	0.001	0.001	0.000	0.000	0.000	0.000
37	B	111	PHE	0	0.049	0.020	48.657	0.001	0.001	0.000	0.000	0.000	0.000
38	B	112	TYR	0	0.048	0.025	47.878	0.001	0.001	0.000	0.000	0.000	0.000
39	B	113	ALA	0	0.032	0.005	51.798	0.001	0.001	0.000	0.000	0.000	0.000
40	B	114	ALA	0	0.019	0.005	52.536	0.000	0.000	0.000	0.000	0.000	0.000
41	B	115	VAL	0	0.014	0.002	54.455	0.001	0.001	0.000	0.000	0.000	0.000
42	B	116	GLU	-1	-0.809	-0.861	56.433	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	117	MET	0	-0.047	0.014	55.664	0.000	0.000	0.000	0.000	0.000	0.000
44	B	118	ARG	1	0.792	0.899	58.768	0.010	0.010	0.000	0.000	0.000	0.000
45	B	119	ASP	-1	-0.795	-0.893	60.475	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	120	ASN	0	-0.029	-0.004	61.464	0.001	0.001	0.000	0.000	0.000	0.000
47	B	121	PRO	0	0.009	-0.002	62.798	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	122	GLU	-1	-0.838	-0.917	63.598	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	123	LEU	0	-0.051	-0.041	59.558	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	124	LYS	1	0.862	0.939	59.200	0.012	0.012	0.000	0.000	0.000	0.000
51	B	125	ASP	-1	-0.873	-0.921	58.347	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	126	LYS	1	0.849	0.916	59.082	0.014	0.014	0.000	0.000	0.000	0.000
53	B	127	PRO	0	0.001	0.004	54.605	0.000	0.000	0.000	0.000	0.000	0.000
54	B	128	ILE	0	0.005	0.007	54.745	0.000	0.000	0.000	0.000	0.000	0.000
55	B	129	ALA	0	-0.020	-0.032	51.596	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	130	VAL	0	0.016	0.040	52.082	0.001	0.001	0.000	0.000	0.000	0.000
57	B	131	GLY	0	0.001	-0.010	51.570	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	132	SER	0	0.061	0.022	52.725	0.001	0.001	0.000	0.000	0.000	0.000
59	B	133	MET	0	0.014	-0.004	53.184	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	134	SER	0	-0.013	-0.019	51.716	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	135	MET	0	-0.001	-0.011	44.122	0.000	0.000	0.000	0.000	0.000	0.000
62	B	136	LEU	0	-0.027	0.015	48.481	0.001	0.001	0.000	0.000	0.000	0.000
63	B	137	SER	0	0.028	0.014	46.913	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	138	THR	0	-0.040	-0.028	46.418	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	139	SER	0	0.000	0.001	47.972	0.001	0.001	0.000	0.000	0.000	0.000
66	B	140	ASN	0	0.058	0.007	49.210	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	141	TYR	0	0.033	-0.039	45.624	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	142	HIS	0	0.050	0.052	50.185	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	143	ALA	0	0.059	0.021	51.377	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	144	ARG	1	0.840	0.929	45.165	0.024	0.024	0.000	0.000	0.000	0.000
71	B	145	ARG	1	0.861	0.956	47.338	0.022	0.022	0.000	0.000	0.000	0.000
72	B	146	PHE	0	0.014	-0.001	49.504	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	147	GLY	0	-0.032	-0.011	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	148	VAL	0	-0.008	-0.008	46.047	0.000	0.000	0.000	0.000	0.000	0.000
75	B	149	ARG	1	0.933	0.967	42.270	0.035	0.035	0.000	0.000	0.000	0.000
76	B	150	ALA	0	0.013	0.014	42.764	0.001	0.001	0.000	0.000	0.000	0.000
77	B	151	ALA	0	-0.001	-0.004	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	152	MET	0	0.008	0.004	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	153	PRO	0	-0.001	0.016	46.004	0.001	0.001	0.000	0.000	0.000	0.000
80	B	154	GLY	0	0.060	0.008	49.581	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	155	PHE	0	0.071	0.031	49.527	0.000	0.000	0.000	0.000	0.000	0.000
82	B	156	ILE	0	0.019	0.013	46.980	0.000	0.000	0.000	0.000	0.000	0.000
83	B	157	ALA	0	0.002	-0.001	49.470	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.852	0.942	50.674	0.017	0.017	0.000	0.000	0.000	0.000
85	B	159	ARG	1	0.929	0.964	51.853	0.026	0.026	0.000	0.000	0.000	0.000
86	B	160	LEU	0	-0.042	-0.010	47.225	0.000	0.000	0.000	0.000	0.000	0.000
87	B	161	CYS	0	-0.053	-0.023	51.777	0.000	0.000	0.000	0.000	0.000	0.000
88	B	162	PRO	0	0.078	0.036	54.507	0.001	0.001	0.000	0.000	0.000	0.000
89	B	163	GLN	0	-0.002	-0.008	57.088	0.000	0.000	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.008	0.001	52.902	0.001	0.001	0.000	0.000	0.000	0.000
91	B	165	ILE	0	0.000	0.009	56.949	0.001	0.001	0.000	0.000	0.000	0.000
92	B	166	ILE	0	-0.038	-0.029	54.579	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	167	VAL	0	0.032	0.022	56.641	0.001	0.001	0.000	0.000	0.000	0.000
94	B	168	PRO	0	0.030	0.024	56.265	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	169	PRO	0	-0.012	-0.022	53.515	0.000	0.000	0.000	0.000	0.000	0.000
96	B	170	ASN	0	-0.016	-0.009	56.030	0.001	0.001	0.000	0.000	0.000	0.000
97	B	171	PHE	0	0.049	-0.009	50.836	0.000	0.000	0.000	0.000	0.000	0.000
98	B	172	ASP	-1	-0.858	-0.896	55.798	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	173	LYS	1	0.873	0.922	58.710	0.010	0.010	0.000	0.000	0.000	0.000
100	B	174	TYR	0	-0.027	-0.031	53.269	0.000	0.000	0.000	0.000	0.000	0.000
101	B	175	ARG	1	0.891	0.925	53.771	0.007	0.007	0.000	0.000	0.000	0.000
102	B	176	ALA	0	-0.011	0.004	55.154	0.000	0.000	0.000	0.000	0.000	0.000
103	B	177	VAL	0	0.042	0.023	55.024	0.000	0.000	0.000	0.000	0.000	0.000
104	B	178	SER	0	-0.011	-0.040	50.795	0.000	0.000	0.000	0.000	0.000	0.000
105	B	179	LYS	1	0.843	0.911	53.407	0.005	0.005	0.000	0.000	0.000	0.000
106	B	180	GLU	-1	-0.764	-0.864	55.629	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	181	VAL	0	0.007	-0.003	50.658	0.000	0.000	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.877	0.934	49.255	0.008	0.008	0.000	0.000	0.000	0.000
109	B	183	GLU	-1	-0.862	-0.927	52.702	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	184	ILE	0	-0.019	0.002	53.594	0.000	0.000	0.000	0.000	0.000	0.000
111	B	185	LEU	0	0.011	0.001	48.022	0.000	0.000	0.000	0.000	0.000	0.000
112	B	186	ALA	0	-0.013	-0.004	51.128	0.000	0.000	0.000	0.000	0.000	0.000
113	B	187	ASP	-1	-0.863	-0.911	52.664	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	188	TYR	0	-0.137	-0.104	50.191	0.000	0.000	0.000	0.000	0.000	0.000
115	B	189	ASP	-1	-0.751	-0.888	45.940	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	190	PRO	0	-0.026	-0.007	49.474	0.000	0.000	0.000	0.000	0.000	0.000
117	B	191	ASN	0	-0.048	-0.016	47.018	0.001	0.001	0.000	0.000	0.000	0.000
118	B	192	PHE	0	-0.021	0.003	45.718	0.000	0.000	0.000	0.000	0.000	0.000
119	B	193	MET	0	0.006	0.005	40.428	0.001	0.001	0.000	0.000	0.000	0.000
120	B	194	ALA	0	-0.052	-0.028	44.039	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	195	MET	0	-0.003	0.001	38.508	0.001	0.001	0.000	0.000	0.000	0.000
122	B	196	SER	0	0.010	-0.017	42.949	0.000	0.000	0.000	0.000	0.000	0.000
123	B	197	LEU	0	-0.084	-0.055	45.445	0.001	0.001	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.844	-0.894	45.672	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	199	GLU	-1	-0.763	-0.840	39.517	-0.020	-0.020	0.000	0.000	0.000	0.000
126	B	200	ALA	0	-0.019	-0.014	43.645	0.002	0.002	0.000	0.000	0.000	0.000
127	B	201	TYR	0	0.016	0.015	35.595	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	202	LEU	0	0.009	-0.002	42.388	0.001	0.001	0.000	0.000	0.000	0.000
129	B	203	ASN	0	0.034	0.020	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	204	ILE	0	0.008	0.003	43.772	0.001	0.001	0.000	0.000	0.000	0.000
131	B	205	THR	0	0.023	-0.005	43.033	0.000	0.000	0.000	0.000	0.000	0.000
132	B	206	LYS	1	0.898	0.934	45.473	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	207	HIS	0	0.050	0.043	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	208	LEU	0	-0.029	-0.020	45.695	0.000	0.000	0.000	0.000	0.000	0.000
135	B	209	GLU	-1	-0.774	-0.865	47.605	0.001	0.001	0.000	0.000	0.000	0.000
136	B	210	GLU	-1	-0.926	-0.966	50.676	0.000	0.000	0.000	0.000	0.000	0.000
137	B	211	ARG	1	0.757	0.841	52.243	0.007	0.007	0.000	0.000	0.000	0.000
138	B	212	GLN	0	-0.040	-0.022	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	213	ASN	0	-0.037	-0.012	54.209	0.000	0.000	0.000	0.000	0.000	0.000
140	B	214	TRP	0	-0.006	0.006	56.690	0.000	0.000	0.000	0.000	0.000	0.000
141	B	215	PRO	0	0.054	0.025	59.097	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	216	GLU	-1	-0.812	-0.915	61.506	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	217	ASP	-1	-0.884	-0.938	62.563	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	218	LYS	1	0.872	0.956	59.698	0.002	0.002	0.000	0.000	0.000	0.000
145	B	219	ARG	1	0.783	0.878	56.951	0.006	0.006	0.000	0.000	0.000	0.000
146	B	220	ARG	1	0.872	0.937	59.760	0.005	0.005	0.000	0.000	0.000	0.000
147	B	221	TYR	0	-0.035	-0.023	57.572	0.000	0.000	0.000	0.000	0.000	0.000
148	B	222	PHE	0	0.019	-0.010	62.554	0.000	0.000	0.000	0.000	0.000	0.000
149	B	223	ILE	0	-0.050	-0.019	62.554	0.000	0.000	0.000	0.000	0.000	0.000
150	B	224	LYS	1	0.962	0.991	63.851	0.009	0.009	0.000	0.000	0.000	0.000
151	B	281	GLN	0	0.001	-0.014	69.884	0.000	0.000	0.000	0.000	0.000	0.000
152	B	282	ASN	0	0.011	0.016	66.570	0.000	0.000	0.000	0.000	0.000	0.000
153	B	283	SER	0	-0.004	-0.008	64.845	0.000	0.000	0.000	0.000	0.000	0.000
154	B	284	VAL	0	-0.004	-0.002	58.918	0.000	0.000	0.000	0.000	0.000	0.000
155	B	285	VAL	0	-0.003	0.006	59.667	0.000	0.000	0.000	0.000	0.000	0.000
156	B	286	PHE	0	0.008	0.021	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	287	GLY	0	0.019	0.002	54.433	0.001	0.001	0.000	0.000	0.000	0.000
158	B	288	THR	0	0.039	-0.006	53.216	0.000	0.000	0.000	0.000	0.000	0.000
159	B	289	SER	0	0.022	0.021	48.150	0.000	0.000	0.000	0.000	0.000	0.000
160	B	290	ALA	0	0.103	0.043	44.874	0.000	0.000	0.000	0.000	0.000	0.000
161	B	291	GLN	0	0.024	0.016	46.058	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	292	GLU	-1	-0.797	-0.886	47.536	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	293	VAL	0	0.053	0.047	48.983	0.000	0.000	0.000	0.000	0.000	0.000
164	B	294	VAL	0	0.010	-0.005	45.430	0.000	0.000	0.000	0.000	0.000	0.000
165	B	295	LYS	1	0.798	0.893	48.772	0.013	0.013	0.000	0.000	0.000	0.000
166	B	296	GLU	-1	-0.759	-0.821	51.340	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	297	ILE	0	-0.012	-0.004	49.118	0.000	0.000	0.000	0.000	0.000	0.000
168	B	298	ARG	1	0.839	0.899	47.606	0.018	0.018	0.000	0.000	0.000	0.000
169	B	299	PHE	0	0.015	0.014	52.033	0.000	0.000	0.000	0.000	0.000	0.000
170	B	300	ARG	1	0.860	0.902	55.577	0.007	0.007	0.000	0.000	0.000	0.000
171	B	301	ILE	0	-0.034	-0.004	51.086	0.000	0.000	0.000	0.000	0.000	0.000
172	B	302	GLU	-1	-0.912	-0.954	54.900	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	303	GLN	0	-0.001	0.008	56.496	0.000	0.000	0.000	0.000	0.000	0.000
174	B	304	LYS	1	0.809	0.924	58.532	0.007	0.007	0.000	0.000	0.000	0.000
175	B	305	THR	0	-0.034	-0.037	55.943	0.000	0.000	0.000	0.000	0.000	0.000
176	B	306	THR	0	-0.036	-0.013	57.654	0.000	0.000	0.000	0.000	0.000	0.000
177	B	307	LEU	0	-0.054	-0.024	53.185	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	308	THR	0	0.008	0.007	50.287	0.000	0.000	0.000	0.000	0.000	0.000
179	B	309	ALA	0	0.012	-0.012	47.801	0.000	0.000	0.000	0.000	0.000	0.000
180	B	310	SER	0	0.000	0.004	42.706	0.000	0.000	0.000	0.000	0.000	0.000
181	B	311	ALA	0	0.001	-0.018	43.131	0.001	0.001	0.000	0.000	0.000	0.000
182	B	312	GLY	0	0.033	0.030	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	313	ILE	0	-0.051	-0.030	40.269	0.002	0.002	0.000	0.000	0.000	0.000
184	B	314	ALA	0	0.008	-0.003	35.676	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	315	PRO	0	0.046	0.027	34.388	0.002	0.002	0.000	0.000	0.000	0.000
186	B	316	ASN	0	0.001	0.001	31.299	0.001	0.001	0.000	0.000	0.000	0.000
187	B	317	THR	0	0.068	0.013	34.487	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	318	MET	0	-0.035	0.008	27.796	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	319	LEU	0	0.032	0.005	30.380	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	320	ALA	0	0.018	0.012	33.249	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	321	LYS	1	0.876	0.922	34.227	0.022	0.022	0.000	0.000	0.000	0.000
192	B	322	VAL	0	-0.045	-0.010	30.364	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	323	CYS	0	-0.085	-0.031	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	324	SER	0	0.029	0.003	36.270	0.000	0.000	0.000	0.000	0.000	0.000
195	B	325	ASP	-1	-0.854	-0.919	36.818	-0.037	-0.037	0.000	0.000	0.000	0.000
196	B	326	LYS	1	0.881	0.940	34.917	0.043	0.043	0.000	0.000	0.000	0.000
197	B	327	ASN	0	-0.073	-0.038	39.117	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	328	LYS	1	0.823	0.947	41.580	0.025	0.025	0.000	0.000	0.000	0.000
199	B	329	PRO	0	-0.146	-0.076	44.267	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	330	ASN	0	0.093	0.031	46.559	0.000	0.000	0.000	0.000	0.000	0.000
201	B	331	GLY	0	0.021	0.028	46.580	0.000	0.000	0.000	0.000	0.000	0.000
202	B	332	GLN	0	-0.021	-0.013	44.282	0.001	0.001	0.000	0.000	0.000	0.000
203	B	333	TYR	0	0.005	-0.003	36.433	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	334	GLN	0	0.028	0.010	40.136	0.002	0.002	0.000	0.000	0.000	0.000
205	B	335	ILE	0	-0.033	-0.003	33.499	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	336	LEU	0	0.005	-0.018	37.081	0.002	0.002	0.000	0.000	0.000	0.000
207	B	337	PRO	0	0.032	0.025	36.721	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	338	ASN	0	0.008	0.000	35.568	0.000	0.000	0.000	0.000	0.000	0.000
209	B	339	ARG	1	0.961	0.951	25.109	0.038	0.038	0.000	0.000	0.000	0.000
210	B	340	GLN	0	-0.028	-0.005	29.632	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	341	ALA	0	0.035	0.030	31.826	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	342	VAL	0	-0.021	-0.012	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	343	MET	0	-0.042	-0.036	24.131	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	344	ASP	-1	-0.861	-0.933	27.956	-0.062	-0.062	0.000	0.000	0.000	0.000
215	B	345	PHE	0	-0.068	-0.026	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	346	ILE	0	-0.035	-0.026	25.038	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	347	LYS	1	0.868	0.934	25.353	0.077	0.077	0.000	0.000	0.000	0.000
218	B	348	ASP	-1	-0.869	-0.906	25.795	-0.092	-0.092	0.000	0.000	0.000	0.000
219	B	349	LEU	0	0.031	0.011	26.506	0.007	0.007	0.000	0.000	0.000	0.000
220	B	350	PRO	0	0.021	0.009	25.367	-0.008	-0.008	0.000	0.000	0.000	0.000
221	B	351	ILE	0	0.070	0.031	20.291	0.010	0.010	0.000	0.000	0.000	0.000
222	B	352	ARG	1	0.764	0.875	24.710	0.072	0.072	0.000	0.000	0.000	0.000
223	B	353	LYS	1	0.827	0.885	27.720	0.050	0.050	0.000	0.000	0.000	0.000
224	B	354	VAL	0	0.012	0.022	25.817	0.005	0.005	0.000	0.000	0.000	0.000
225	B	355	SER	0	-0.054	-0.019	27.452	0.001	0.001	0.000	0.000	0.000	0.000
226	B	356	GLY	0	0.073	0.032	27.980	0.002	0.002	0.000	0.000	0.000	0.000
227	B	357	ILE	0	0.011	0.029	21.966	0.004	0.004	0.000	0.000	0.000	0.000
228	B	358	GLY	0	0.022	0.001	24.940	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	359	LYS	1	0.910	0.915	24.787	0.041	0.041	0.000	0.000	0.000	0.000
230	B	360	VAL	0	0.003	0.003	22.202	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	361	THR	0	0.127	0.046	20.219	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	362	GLU	-1	-0.744	-0.827	19.890	-0.078	-0.078	0.000	0.000	0.000	0.000
233	B	363	LYS	1	0.840	0.918	21.087	0.028	0.028	0.000	0.000	0.000	0.000
234	B	364	MET	0	0.009	0.022	16.560	0.002	0.002	0.000	0.000	0.000	0.000
235	B	365	LEU	0	0.014	0.011	15.650	-0.014	-0.014	0.000	0.000	0.000	0.000
236	B	366	LYS	1	0.889	0.936	17.310	0.061	0.061	0.000	0.000	0.000	0.000
237	B	367	ALA	0	-0.023	-0.006	16.831	-0.012	-0.012	0.000	0.000	0.000	0.000
238	B	368	LEU	0	-0.022	-0.005	11.211	-0.016	-0.016	0.000	0.000	0.000	0.000
239	B	369	GLY	0	0.001	0.008	14.236	-0.050	-0.050	0.000	0.000	0.000	0.000
240	B	370	ILE	0	-0.059	-0.019	13.456	0.003	0.003	0.000	0.000	0.000	0.000
241	B	371	ILE	0	-0.043	-0.034	17.780	0.028	0.028	0.000	0.000	0.000	0.000
242	B	372	THR	0	-0.055	-0.045	20.749	0.025	0.025	0.000	0.000	0.000	0.000
243	B	373	CYS	0	-0.008	-0.008	20.433	-0.012	-0.012	0.000	0.000	0.000	0.000
244	B	374	THR	0	0.017	0.004	20.656	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	375	GLU	-1	-0.752	-0.866	17.372	-0.189	-0.189	0.000	0.000	0.000	0.000
246	B	376	LEU	0	-0.062	-0.032	16.178	-0.035	-0.035	0.000	0.000	0.000	0.000
247	B	377	TYR	0	0.009	0.015	16.248	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	378	GLN	0	-0.006	-0.017	15.270	-0.027	-0.027	0.000	0.000	0.000	0.000
249	B	379	GLN	0	0.011	0.009	10.705	-0.156	-0.156	0.000	0.000	0.000	0.000
250	B	380	ARG	1	0.775	0.867	11.620	0.171	0.171	0.000	0.000	0.000	0.000
251	B	381	ALA	0	-0.007	0.004	8.587	0.039	0.039	0.000	0.000	0.000	0.000
252	B	382	LEU	0	0.038	0.016	6.714	0.029	0.029	0.000	0.000	0.000	0.000
253	B	383	LEU	0	-0.001	-0.012	8.274	0.186	0.186	0.000	0.000	0.000	0.000
254	B	384	SER	0	-0.044	-0.028	10.273	0.087	0.087	0.000	0.000	0.000	0.000
255	B	385	LEU	0	-0.062	-0.026	5.139	0.048	0.048	0.000	0.000	0.000	0.000
256	B	386	LEU	0	-0.017	-0.002	7.798	0.131	0.131	0.000	0.000	0.000	0.000
257	B	387	PHE	0	-0.022	-0.006	10.699	0.006	0.006	0.000	0.000	0.000	0.000
258	B	388	SER	0	0.049	0.025	14.279	0.011	0.011	0.000	0.000	0.000	0.000
259	B	389	GLU	-1	-0.877	-0.952	16.978	0.070	0.070	0.000	0.000	0.000	0.000
260	B	390	THR	0	0.036	0.010	18.123	-0.011	-0.011	0.000	0.000	0.000	0.000
261	B	391	SER	0	-0.043	-0.028	17.839	-0.013	-0.013	0.000	0.000	0.000	0.000
262	B	392	TRP	0	0.031	0.017	14.984	-0.037	-0.037	0.000	0.000	0.000	0.000
263	B	393	HIS	0	0.034	0.035	17.239	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	394	TYR	0	0.026	0.023	19.967	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	395	PHE	0	0.004	-0.018	16.285	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	396	LEU	0	0.004	0.015	17.907	-0.013	-0.013	0.000	0.000	0.000	0.000
267	B	397	HIS	0	0.029	-0.010	19.826	0.001	0.001	0.000	0.000	0.000	0.000
268	B	398	ILE	0	-0.010	0.000	22.708	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	399	SER	0	-0.075	-0.044	19.897	-0.009	-0.009	0.000	0.000	0.000	0.000
270	B	400	LEU	0	-0.023	-0.001	21.685	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	401	GLY	0	0.035	0.009	24.574	0.007	0.007	0.000	0.000	0.000	0.000
272	B	402	LEU	0	-0.018	-0.005	25.104	0.006	0.006	0.000	0.000	0.000	0.000
273	B	403	GLY	0	0.017	-0.011	28.324	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	404	SER	0	-0.026	-0.008	30.545	0.002	0.002	0.000	0.000	0.000	0.000
275	B	405	THR	0	0.011	0.014	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	406	HIS	0	-0.025	-0.015	36.109	0.001	0.001	0.000	0.000	0.000	0.000
277	B	407	LEU	0	-0.010	-0.009	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	408	THR	0	0.008	0.007	34.797	0.001	0.001	0.000	0.000	0.000	0.000
279	B	409	ARG	0	0.061	0.001	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	410	ASP	-1	-0.949	-0.962	35.260	0.004	0.004	0.000	0.000	0.000	0.000
281	B	411	GLY	0	-0.014	0.010	36.528	0.000	0.000	0.000	0.000	0.000	0.000
282	B	412	GLU	-1	-0.804	-0.894	37.790	0.016	0.016	0.000	0.000	0.000	0.000
283	B	413	ARG	0	-0.017	0.001	40.757	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	414	LYS	1	0.944	0.959	43.687	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	415	SER	0	-0.088	-0.055	46.774	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	416	MET	0	0.003	0.043	43.368	0.000	0.000	0.000	0.000	0.000	0.000
287	B	417	SER	0	-0.065	-0.040	47.742	0.000	0.000	0.000	0.000	0.000	0.000
288	B	418	VAL	0	0.066	0.052	48.070	0.000	0.000	0.000	0.000	0.000	0.000
289	B	419	GLU	-1	-0.835	-0.913	50.403	0.001	0.001	0.000	0.000	0.000	0.000
290	B	420	ARG	1	0.833	0.883	51.779	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	421	THR	0	0.003	-0.002	54.170	0.000	0.000	0.000	0.000	0.000	0.000
292	B	422	PHE	0	0.044	0.020	56.142	0.000	0.000	0.000	0.000	0.000	0.000
293	B	423	SER	0	-0.047	-0.029	58.851	0.000	0.000	0.000	0.000	0.000	0.000
294	B	424	GLU	-1	-0.807	-0.898	62.248	0.001	0.001	0.000	0.000	0.000	0.000
295	B	425	ILE	0	0.041	0.042	60.941	0.000	0.000	0.000	0.000	0.000	0.000
296	B	426	ASN	0	-0.105	-0.064	65.357	0.000	0.000	0.000	0.000	0.000	0.000
297	B	427	LYS	1	0.929	0.944	67.335	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	428	ALA	0	0.119	0.073	66.785	0.000	0.000	0.000	0.000	0.000	0.000
299	B	429	GLU	-1	-0.903	-0.984	66.652	0.005	0.005	0.000	0.000	0.000	0.000
300	B	430	GLU	-1	-0.887	-0.921	63.508	0.004	0.004	0.000	0.000	0.000	0.000
301	B	431	GLN	0	-0.057	-0.032	62.208	0.000	0.000	0.000	0.000	0.000	0.000
302	B	432	TYR	0	0.009	-0.008	61.956	0.000	0.000	0.000	0.000	0.000	0.000
303	B	433	SER	0	0.057	0.019	60.464	0.000	0.000	0.000	0.000	0.000	0.000
304	B	434	LEU	0	0.018	0.028	56.760	0.000	0.000	0.000	0.000	0.000	0.000
305	B	435	CYS	0	-0.013	-0.030	57.055	0.000	0.000	0.000	0.000	0.000	0.000
306	B	436	GLN	0	-0.026	-0.015	56.767	0.001	0.001	0.000	0.000	0.000	0.000
307	B	437	GLU	-1	-0.838	-0.891	53.955	0.007	0.007	0.000	0.000	0.000	0.000
308	B	438	LEU	0	-0.044	-0.020	52.548	0.000	0.000	0.000	0.000	0.000	0.000
309	B	439	CYS	0	-0.056	-0.015	52.036	0.000	0.000	0.000	0.000	0.000	0.000
310	B	440	SER	0	0.100	0.029	51.100	0.000	0.000	0.000	0.000	0.000	0.000
311	B	441	GLU	-1	-0.975	-0.943	48.058	0.007	0.007	0.000	0.000	0.000	0.000
312	B	442	LEU	0	0.001	-0.004	48.065	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	443	ALA	0	0.003	-0.001	47.612	0.001	0.001	0.000	0.000	0.000	0.000
314	B	444	GLN	0	0.005	-0.020	45.008	0.001	0.001	0.000	0.000	0.000	0.000
315	B	445	ASP	-1	-0.873	-0.947	43.016	0.011	0.011	0.000	0.000	0.000	0.000
316	B	446	LEU	0	-0.063	-0.030	43.141	0.001	0.001	0.000	0.000	0.000	0.000
317	B	447	GLN	0	-0.092	-0.034	43.799	0.000	0.000	0.000	0.000	0.000	0.000
318	B	448	LYS	1	0.894	0.942	39.166	-0.015	-0.015	0.000	0.000	0.000	0.000
319	B	449	GLU	-1	-0.841	-0.903	38.763	0.014	0.014	0.000	0.000	0.000	0.000
320	B	450	ARG	1	0.770	0.861	40.697	-0.016	-0.016	0.000	0.000	0.000	0.000
321	B	451	LEU	0	0.012	-0.002	42.956	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	452	LYS	1	0.944	0.972	45.741	-0.018	-0.018	0.000	0.000	0.000	0.000
323	B	453	GLY	0	0.055	0.002	49.124	0.000	0.000	0.000	0.000	0.000	0.000
324	B	454	ARG	1	0.864	0.947	52.067	-0.010	-0.010	0.000	0.000	0.000	0.000
325	B	455	THR	0	0.011	0.005	55.099	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	456	VAL	0	0.060	0.059	55.239	0.000	0.000	0.000	0.000	0.000	0.000
327	B	457	THR	0	-0.022	-0.024	56.435	0.000	0.000	0.000	0.000	0.000	0.000
328	B	458	ILE	0	0.012	0.007	57.154	0.000	0.000	0.000	0.000	0.000	0.000
329	B	459	LYS	1	0.759	0.858	54.876	0.000	0.000	0.000	0.000	0.000	0.000
330	B	460	LEU	0	0.043	0.022	59.555	0.000	0.000	0.000	0.000	0.000	0.000
331	B	461	LYS	1	0.987	1.010	58.060	0.002	0.002	0.000	0.000	0.000	0.000
332	B	462	ASN	0	0.020	-0.002	62.638	0.000	0.000	0.000	0.000	0.000	0.000
333	B	463	VAL	0	0.012	0.002	65.667	0.000	0.000	0.000	0.000	0.000	0.000
334	B	464	ASN	0	-0.078	-0.031	67.234	0.000	0.000	0.000	0.000	0.000	0.000
335	B	465	PHE	0	-0.102	-0.065	61.727	0.000	0.000	0.000	0.000	0.000	0.000
336	B	466	GLU	-1	-0.836	-0.877	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	467	VAL	0	-0.042	-0.046	60.625	0.000	0.000	0.000	0.000	0.000	0.000
338	B	468	LYS	1	0.840	0.930	63.523	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	469	THR	0	-0.044	-0.045	59.555	0.000	0.000	0.000	0.000	0.000	0.000
340	B	470	ARG	1	0.838	0.916	61.942	-0.003	-0.003	0.000	0.000	0.000	0.000
341	B	471	ALA	0	0.036	0.018	59.803	0.000	0.000	0.000	0.000	0.000	0.000
342	B	472	SER	0	0.041	0.034	60.711	0.000	0.000	0.000	0.000	0.000	0.000
343	B	473	THR	0	-0.036	-0.013	59.111	0.000	0.000	0.000	0.000	0.000	0.000
344	B	474	VAL	0	0.030	-0.002	60.847	0.001	0.001	0.000	0.000	0.000	0.000
345	B	475	SER	0	-0.025	-0.010	58.101	0.000	0.000	0.000	0.000	0.000	0.000
346	B	476	SER	0	-0.015	-0.019	57.787	0.000	0.000	0.000	0.000	0.000	0.000
347	B	477	VAL	0	-0.054	-0.031	51.761	0.001	0.001	0.000	0.000	0.000	0.000
348	B	478	VAL	0	0.004	0.011	54.624	0.001	0.001	0.000	0.000	0.000	0.000
349	B	479	SER	0	-0.014	-0.013	49.217	0.000	0.000	0.000	0.000	0.000	0.000
350	B	480	THR	0	-0.007	-0.047	50.326	0.000	0.000	0.000	0.000	0.000	0.000
351	B	481	ALA	0	0.052	0.016	52.055	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	482	GLU	-1	-0.948	-0.957	53.981	0.011	0.011	0.000	0.000	0.000	0.000
353	B	483	GLU	-1	-0.784	-0.878	53.747	0.014	0.014	0.000	0.000	0.000	0.000
354	B	484	ILE	0	-0.027	-0.012	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	485	PHE	0	0.071	0.026	56.333	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	486	ALA	0	-0.025	-0.003	58.747	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	487	ILE	0	-0.020	-0.015	58.666	0.000	0.000	0.000	0.000	0.000	0.000
358	B	488	ALA	0	-0.001	0.004	58.474	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	489	LYS	1	0.988	0.998	60.643	-0.009	-0.009	0.000	0.000	0.000	0.000
360	B	490	GLU	-1	-0.818	-0.904	63.362	0.006	0.006	0.000	0.000	0.000	0.000
361	B	491	LEU	0	-0.058	-0.008	61.195	0.000	0.000	0.000	0.000	0.000	0.000
362	B	492	LEU	0	0.005	-0.008	62.522	0.000	0.000	0.000	0.000	0.000	0.000
363	B	493	LYS	1	0.881	0.928	65.190	-0.006	-0.006	0.000	0.000	0.000	0.000
364	B	494	THR	0	-0.034	-0.004	68.113	0.000	0.000	0.000	0.000	0.000	0.000
365	B	495	GLU	-1	-0.809	-0.890	66.668	0.002	0.002	0.000	0.000	0.000	0.000
366	B	496	ILE	0	-0.018	-0.005	67.135	0.000	0.000	0.000	0.000	0.000	0.000
367	B	497	ASP	-1	-0.910	-0.978	70.762	0.005	0.005	0.000	0.000	0.000	0.000
368	B	498	ALA	0	-0.082	-0.024	72.260	0.000	0.000	0.000	0.000	0.000	0.000
369	B	499	ASP	-1	-0.905	-0.959	72.257	0.002	0.002	0.000	0.000	0.000	0.000
370	B	500	PHE	0	0.039	0.052	75.128	0.000	0.000	0.000	0.000	0.000	0.000
371	B	501	PRO	0	-0.050	-0.048	76.617	0.000	0.000	0.000	0.000	0.000	0.000
372	B	502	HIS	0	-0.074	-0.045	75.504	0.000	0.000	0.000	0.000	0.000	0.000
373	B	503	PRO	0	-0.026	-0.013	71.892	0.000	0.000	0.000	0.000	0.000	0.000
374	B	504	LEU	0	0.100	0.056	67.125	0.000	0.000	0.000	0.000	0.000	0.000
375	B	505	ARG	1	0.857	0.928	68.275	0.000	0.000	0.000	0.000	0.000	0.000
376	B	506	LEU	0	0.017	0.011	63.107	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	507	ARG	1	0.908	0.949	60.421	0.002	0.002	0.000	0.000	0.000	0.000
378	B	508	LEU	0	-0.045	-0.023	55.656	0.000	0.000	0.000	0.000	0.000	0.000
379	B	509	MET	0	0.000	0.018	57.731	0.000	0.000	0.000	0.000	0.000	0.000
380	B	510	GLY	0	0.005	0.005	55.264	0.000	0.000	0.000	0.000	0.000	0.000
381	B	511	VAL	0	0.022	0.013	54.249	0.000	0.000	0.000	0.000	0.000	0.000
382	B	512	ARG	1	0.927	0.959	49.910	-0.003	-0.003	0.000	0.000	0.000	0.000
383	B	513	ILE	0	0.006	0.024	49.699	0.000	0.000	0.000	0.000	0.000	0.000
384	B	514	SER	0	0.026	-0.019	51.010	0.000	0.000	0.000	0.000	0.000	0.000
385	B	515	SER	0	-0.008	-0.018	52.026	0.000	0.000	0.000	0.000	0.000	0.000
386	B	516	PHE	0	0.050	0.045	46.815	0.001	0.001	0.000	0.000	0.000	0.000
387	B	517	PRO	0	-0.057	-0.013	48.298	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:75:THR)