FMO DATABASE

FMODB ID: G6GK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6320031.853635
FMO2-HF: Nuclear repulsion	6164049.105049
FMO2-HF: Total energy	-155982.748586
FMO2-MP2: Total energy	-156433.237398

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.
-6.04	-1.055	0.548	-2.055	-3.478	0.005

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 : 0.101 / q_NPA : 0.039

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	0.066	0.035	3.589	-3.833	-1.601	0.011	-1.062	-1.181	0.005
4	B	78	GLN	0	0.008	0.009	2.730	-1.681	-0.290	0.460	-0.556	-1.295	0.000
5	B	79	LEU	0	0.058	0.026	2.904	-0.572	0.685	0.078	-0.431	-0.904	0.000
6	B	80	ARG	1	0.930	0.954	5.159	0.000	0.105	-0.001	-0.006	-0.098	0.000
7	B	81	LYS	1	0.925	0.956	7.133	-0.469	-0.469	0.000	0.000	0.000	0.000
8	B	82	ALA	0	0.038	0.029	7.631	0.062	0.062	0.000	0.000	0.000	0.000
9	B	83	GLN	0	0.019	0.000	9.153	0.036	0.036	0.000	0.000	0.000	0.000
10	B	84	LEU	0	-0.013	0.003	11.146	0.057	0.057	0.000	0.000	0.000	0.000
11	B	85	GLN	0	0.021	0.019	12.829	0.004	0.004	0.000	0.000	0.000	0.000
12	B	86	VAL	0	0.008	0.001	12.548	0.013	0.013	0.000	0.000	0.000	0.000
13	B	87	ASP	-1	-0.743	-0.837	14.989	-0.149	-0.149	0.000	0.000	0.000	0.000
14	B	88	ARG	1	0.809	0.904	17.029	-0.033	-0.033	0.000	0.000	0.000	0.000
15	B	89	PHE	0	0.014	-0.001	18.243	0.003	0.003	0.000	0.000	0.000	0.000
16	B	90	ALA	0	0.031	0.003	18.755	0.001	0.001	0.000	0.000	0.000	0.000
17	B	91	MET	0	-0.005	-0.004	20.596	0.002	0.002	0.000	0.000	0.000	0.000
18	B	92	GLU	-1	-0.832	-0.897	22.721	0.036	0.036	0.000	0.000	0.000	0.000
19	B	93	LEU	0	-0.015	0.005	21.692	0.001	0.001	0.000	0.000	0.000	0.000
20	B	94	GLU	-1	-0.785	-0.853	24.350	-0.046	-0.046	0.000	0.000	0.000	0.000
21	B	95	GLN	0	-0.055	-0.021	26.625	0.002	0.002	0.000	0.000	0.000	0.000
22	B	96	SER	0	-0.036	-0.028	27.614	0.002	0.002	0.000	0.000	0.000	0.000
23	B	97	ARG	1	0.780	0.862	26.203	0.038	0.038	0.000	0.000	0.000	0.000
24	B	98	ASN	0	-0.003	0.013	30.494	0.000	0.000	0.000	0.000	0.000	0.000
25	B	99	LEU	0	-0.058	-0.036	32.457	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	100	SER	0	-0.020	-0.021	35.949	0.000	0.000	0.000	0.000	0.000	0.000
27	B	101	ASN	0	0.022	0.024	38.176	0.001	0.001	0.000	0.000	0.000	0.000
28	B	102	THR	0	-0.041	-0.043	39.464	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	103	ILE	0	-0.040	0.000	37.350	0.001	0.001	0.000	0.000	0.000	0.000
30	B	104	VAL	0	-0.019	-0.014	40.081	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	105	HIS	0	-0.022	0.007	38.874	0.000	0.000	0.000	0.000	0.000	0.000
32	B	106	ILE	0	-0.009	-0.013	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	107	ASP	-1	-0.818	-0.912	41.767	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	108	MET	0	-0.004	0.004	44.054	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	109	ASP	-1	-0.747	-0.854	46.963	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	110	ALA	0	-0.074	-0.047	47.100	0.001	0.001	0.000	0.000	0.000	0.000
37	B	111	PHE	0	0.034	0.024	48.370	0.001	0.001	0.000	0.000	0.000	0.000
38	B	112	TYR	0	-0.009	-0.020	47.270	0.001	0.001	0.000	0.000	0.000	0.000
39	B	113	ALA	0	0.045	0.012	51.506	0.001	0.001	0.000	0.000	0.000	0.000
40	B	114	ALA	0	0.024	0.015	52.182	0.000	0.000	0.000	0.000	0.000	0.000
41	B	115	VAL	0	0.005	-0.002	54.014	0.001	0.001	0.000	0.000	0.000	0.000
42	B	116	GLU	-1	-0.802	-0.865	56.113	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	117	MET	0	-0.022	0.025	55.256	0.000	0.000	0.000	0.000	0.000	0.000
44	B	118	ARG	1	0.767	0.885	58.228	0.011	0.011	0.000	0.000	0.000	0.000
45	B	119	ASP	-1	-0.781	-0.899	59.943	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	120	ASN	0	-0.019	0.004	60.915	0.001	0.001	0.000	0.000	0.000	0.000
47	B	121	PRO	0	-0.007	-0.025	62.307	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	122	GLU	-1	-0.845	-0.916	63.332	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	123	LEU	0	-0.014	-0.009	59.261	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	124	LYS	1	0.849	0.931	58.766	0.013	0.013	0.000	0.000	0.000	0.000
51	B	125	ASP	-1	-0.840	-0.899	58.245	-0.017	-0.017	0.000	0.000	0.000	0.000
52	B	126	LYS	1	0.824	0.892	58.753	0.015	0.015	0.000	0.000	0.000	0.000
53	B	127	PRO	0	-0.003	-0.011	54.346	0.000	0.000	0.000	0.000	0.000	0.000
54	B	128	ILE	0	0.004	0.006	54.392	0.001	0.001	0.000	0.000	0.000	0.000
55	B	129	ALA	0	-0.029	-0.021	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	130	VAL	0	0.022	0.037	51.734	0.001	0.001	0.000	0.000	0.000	0.000
57	B	131	GLY	0	-0.012	-0.008	51.301	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	132	SER	0	0.043	0.015	52.632	0.001	0.001	0.000	0.000	0.000	0.000
59	B	133	MET	0	0.042	0.008	52.989	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	134	SER	0	-0.018	-0.012	51.521	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	135	MET	0	0.001	-0.006	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	136	LEU	0	0.004	0.022	48.287	0.001	0.001	0.000	0.000	0.000	0.000
63	B	137	SER	0	0.023	0.007	46.799	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	138	THR	0	-0.026	-0.028	46.284	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	139	SER	0	-0.007	0.000	47.393	0.001	0.001	0.000	0.000	0.000	0.000
66	B	140	ASN	0	0.051	-0.012	48.773	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	141	TYR	0	-0.003	-0.054	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	142	HIS	0	0.021	0.036	50.009	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	143	ALA	0	0.054	0.021	51.186	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	144	ARG	1	0.810	0.917	45.057	0.025	0.025	0.000	0.000	0.000	0.000
71	B	145	ARG	1	0.883	0.952	47.070	0.022	0.022	0.000	0.000	0.000	0.000
72	B	146	PHE	0	0.001	0.004	49.436	0.000	0.000	0.000	0.000	0.000	0.000
73	B	147	GLY	0	-0.004	-0.001	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	148	VAL	0	0.010	0.002	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	149	ARG	1	0.898	0.957	41.826	0.035	0.035	0.000	0.000	0.000	0.000
76	B	150	ALA	0	0.031	0.017	43.010	0.001	0.001	0.000	0.000	0.000	0.000
77	B	151	ALA	0	-0.010	-0.013	41.768	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	152	MET	0	0.012	0.021	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	153	PRO	0	0.003	0.007	45.721	0.001	0.001	0.000	0.000	0.000	0.000
80	B	154	GLY	0	0.048	0.014	49.151	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	155	PHE	0	0.048	0.012	49.510	0.000	0.000	0.000	0.000	0.000	0.000
82	B	156	ILE	0	0.006	0.005	46.780	0.000	0.000	0.000	0.000	0.000	0.000
83	B	157	ALA	0	-0.008	-0.003	49.489	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.873	0.927	50.538	0.018	0.018	0.000	0.000	0.000	0.000
85	B	159	ARG	1	0.938	0.975	51.379	0.026	0.026	0.000	0.000	0.000	0.000
86	B	160	LEU	0	-0.045	-0.009	47.049	0.000	0.000	0.000	0.000	0.000	0.000
87	B	161	CYS	0	-0.042	-0.005	51.595	0.000	0.000	0.000	0.000	0.000	0.000
88	B	162	PRO	0	0.074	0.034	54.298	0.001	0.001	0.000	0.000	0.000	0.000
89	B	163	GLN	0	0.020	-0.003	56.994	0.000	0.000	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.034	-0.014	52.571	0.001	0.001	0.000	0.000	0.000	0.000
91	B	165	ILE	0	0.007	0.016	56.575	0.001	0.001	0.000	0.000	0.000	0.000
92	B	166	ILE	0	-0.035	-0.023	54.501	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	167	VAL	0	0.033	0.023	56.261	0.001	0.001	0.000	0.000	0.000	0.000
94	B	168	PRO	0	0.044	0.020	56.111	0.000	0.000	0.000	0.000	0.000	0.000
95	B	169	PRO	0	-0.028	-0.022	53.274	0.000	0.000	0.000	0.000	0.000	0.000
96	B	170	ASN	0	-0.013	-0.012	55.703	0.001	0.001	0.000	0.000	0.000	0.000
97	B	171	PHE	0	0.027	-0.012	50.844	0.000	0.000	0.000	0.000	0.000	0.000
98	B	172	ASP	-1	-0.812	-0.881	55.738	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	173	LYS	1	0.873	0.946	58.397	0.011	0.011	0.000	0.000	0.000	0.000
100	B	174	TYR	0	-0.034	-0.045	53.145	0.000	0.000	0.000	0.000	0.000	0.000
101	B	175	ARG	1	0.854	0.901	53.907	0.008	0.008	0.000	0.000	0.000	0.000
102	B	176	ALA	0	-0.006	0.008	55.214	0.000	0.000	0.000	0.000	0.000	0.000
103	B	177	VAL	0	0.018	0.004	54.837	0.000	0.000	0.000	0.000	0.000	0.000
104	B	178	SER	0	-0.001	-0.029	50.598	0.000	0.000	0.000	0.000	0.000	0.000
105	B	179	LYS	1	0.859	0.917	53.007	0.006	0.006	0.000	0.000	0.000	0.000
106	B	180	GLU	-1	-0.788	-0.850	55.529	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	181	VAL	0	0.047	0.019	50.316	0.000	0.000	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.869	0.932	48.645	0.010	0.010	0.000	0.000	0.000	0.000
109	B	183	GLU	-1	-0.834	-0.904	52.528	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	184	ILE	0	-0.042	0.001	52.991	0.000	0.000	0.000	0.000	0.000	0.000
111	B	185	LEU	0	0.000	-0.005	47.626	0.000	0.000	0.000	0.000	0.000	0.000
112	B	186	ALA	0	0.027	0.012	50.703	0.000	0.000	0.000	0.000	0.000	0.000
113	B	187	ASP	-1	-0.852	-0.899	52.560	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	188	TYR	0	-0.123	-0.102	49.576	0.000	0.000	0.000	0.000	0.000	0.000
115	B	189	ASP	-1	-0.751	-0.892	45.425	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	190	PRO	0	-0.036	-0.013	48.884	0.000	0.000	0.000	0.000	0.000	0.000
117	B	191	ASN	0	-0.047	-0.017	46.470	0.001	0.001	0.000	0.000	0.000	0.000
118	B	192	PHE	0	-0.025	-0.007	45.207	0.000	0.000	0.000	0.000	0.000	0.000
119	B	193	MET	0	0.005	0.013	39.637	0.001	0.001	0.000	0.000	0.000	0.000
120	B	194	ALA	0	-0.046	-0.027	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	195	MET	0	0.002	0.009	38.249	0.001	0.001	0.000	0.000	0.000	0.000
122	B	196	SER	0	0.007	-0.026	42.584	0.000	0.000	0.000	0.000	0.000	0.000
123	B	197	LEU	0	-0.050	-0.040	45.260	0.001	0.001	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.820	-0.854	45.010	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	199	GLU	-1	-0.751	-0.849	39.422	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	200	ALA	0	-0.031	-0.017	43.325	0.002	0.002	0.000	0.000	0.000	0.000
127	B	201	TYR	0	0.029	0.019	35.338	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	202	LEU	0	0.003	-0.004	42.097	0.001	0.001	0.000	0.000	0.000	0.000
129	B	203	ASN	0	0.017	0.013	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	204	ILE	0	0.012	0.008	43.367	0.001	0.001	0.000	0.000	0.000	0.000
131	B	205	THR	0	0.019	-0.001	42.646	0.000	0.000	0.000	0.000	0.000	0.000
132	B	206	LYS	1	0.892	0.924	45.121	0.001	0.001	0.000	0.000	0.000	0.000
133	B	207	HIS	0	0.009	0.026	48.314	0.000	0.000	0.000	0.000	0.000	0.000
134	B	208	LEU	0	-0.031	-0.027	45.354	0.000	0.000	0.000	0.000	0.000	0.000
135	B	209	GLU	-1	-0.772	-0.866	46.968	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	210	GLU	-1	-0.837	-0.916	50.090	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	211	ARG	1	0.791	0.865	51.676	0.009	0.009	0.000	0.000	0.000	0.000
138	B	212	GLN	0	-0.061	-0.036	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	213	ASN	0	-0.044	-0.010	53.496	0.000	0.000	0.000	0.000	0.000	0.000
140	B	214	TRP	0	-0.034	-0.011	56.049	0.000	0.000	0.000	0.000	0.000	0.000
141	B	215	PRO	0	0.059	0.030	58.625	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	216	GLU	-1	-0.813	-0.912	60.593	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	217	ASP	-1	-0.878	-0.930	61.896	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	218	LYS	1	0.831	0.923	58.640	0.004	0.004	0.000	0.000	0.000	0.000
145	B	219	ARG	1	0.784	0.886	56.477	0.008	0.008	0.000	0.000	0.000	0.000
146	B	220	ARG	1	0.854	0.918	59.089	0.007	0.007	0.000	0.000	0.000	0.000
147	B	221	TYR	0	-0.033	-0.022	57.221	0.000	0.000	0.000	0.000	0.000	0.000
148	B	222	PHE	0	0.012	-0.008	62.155	0.000	0.000	0.000	0.000	0.000	0.000
149	B	223	ILE	0	-0.027	-0.006	62.266	0.000	0.000	0.000	0.000	0.000	0.000
150	B	224	LYS	1	0.945	0.976	63.508	0.010	0.010	0.000	0.000	0.000	0.000
151	B	281	GLN	0	-0.009	-0.017	69.654	0.000	0.000	0.000	0.000	0.000	0.000
152	B	282	ASN	0	0.024	0.018	66.417	0.000	0.000	0.000	0.000	0.000	0.000
153	B	283	SER	0	-0.017	-0.018	64.374	0.000	0.000	0.000	0.000	0.000	0.000
154	B	284	VAL	0	-0.003	0.008	58.188	0.000	0.000	0.000	0.000	0.000	0.000
155	B	285	VAL	0	0.000	0.002	59.016	0.001	0.001	0.000	0.000	0.000	0.000
156	B	286	PHE	0	-0.008	0.012	54.170	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	287	GLY	0	0.030	0.004	53.899	0.001	0.001	0.000	0.000	0.000	0.000
158	B	288	THR	0	0.033	-0.008	52.649	0.000	0.000	0.000	0.000	0.000	0.000
159	B	289	SER	0	0.023	0.022	47.471	0.000	0.000	0.000	0.000	0.000	0.000
160	B	290	ALA	0	0.091	0.034	44.309	0.000	0.000	0.000	0.000	0.000	0.000
161	B	291	GLN	0	0.056	0.033	45.350	0.000	0.000	0.000	0.000	0.000	0.000
162	B	292	GLU	-1	-0.802	-0.877	46.880	-0.015	-0.015	0.000	0.000	0.000	0.000
163	B	293	VAL	0	0.044	0.032	48.400	0.000	0.000	0.000	0.000	0.000	0.000
164	B	294	VAL	0	0.004	-0.004	44.962	0.000	0.000	0.000	0.000	0.000	0.000
165	B	295	LYS	1	0.801	0.892	48.305	0.015	0.015	0.000	0.000	0.000	0.000
166	B	296	GLU	-1	-0.735	-0.798	51.010	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	297	ILE	0	-0.009	-0.004	48.511	0.000	0.000	0.000	0.000	0.000	0.000
168	B	298	ARG	1	0.815	0.888	47.098	0.020	0.020	0.000	0.000	0.000	0.000
169	B	299	PHE	0	0.022	0.016	51.486	0.000	0.000	0.000	0.000	0.000	0.000
170	B	300	ARG	1	0.842	0.895	54.998	0.009	0.009	0.000	0.000	0.000	0.000
171	B	301	ILE	0	-0.016	-0.014	50.660	0.000	0.000	0.000	0.000	0.000	0.000
172	B	302	GLU	-1	-0.909	-0.953	54.389	-0.016	-0.016	0.000	0.000	0.000	0.000
173	B	303	GLN	0	-0.008	0.002	56.096	0.000	0.000	0.000	0.000	0.000	0.000
174	B	304	LYS	1	0.803	0.928	57.994	0.009	0.009	0.000	0.000	0.000	0.000
175	B	305	THR	0	-0.015	-0.042	55.332	0.000	0.000	0.000	0.000	0.000	0.000
176	B	306	THR	0	-0.071	-0.039	57.421	0.000	0.000	0.000	0.000	0.000	0.000
177	B	307	LEU	0	-0.039	-0.015	53.003	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	308	THR	0	0.002	-0.013	50.276	0.000	0.000	0.000	0.000	0.000	0.000
179	B	309	ALA	0	0.013	-0.009	47.715	0.000	0.000	0.000	0.000	0.000	0.000
180	B	310	SER	0	-0.009	0.021	42.317	0.000	0.000	0.000	0.000	0.000	0.000
181	B	311	ALA	0	0.005	-0.012	42.980	0.001	0.001	0.000	0.000	0.000	0.000
182	B	312	GLY	0	0.012	0.007	39.171	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	313	ILE	0	-0.051	-0.016	39.702	0.002	0.002	0.000	0.000	0.000	0.000
184	B	314	ALA	0	0.018	0.009	35.216	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	315	PRO	0	0.040	0.027	34.074	0.002	0.002	0.000	0.000	0.000	0.000
186	B	316	ASN	0	-0.028	-0.017	30.853	0.001	0.001	0.000	0.000	0.000	0.000
187	B	317	THR	0	0.069	0.019	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	318	MET	0	-0.057	0.002	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	319	LEU	0	0.033	-0.003	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	320	ALA	0	0.021	0.016	32.752	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	321	LYS	1	0.862	0.924	33.815	0.023	0.023	0.000	0.000	0.000	0.000
192	B	322	VAL	0	-0.050	-0.013	29.816	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	323	CYS	0	-0.081	-0.039	33.144	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	324	SER	0	0.037	0.005	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	325	ASP	-1	-0.809	-0.881	36.040	-0.040	-0.040	0.000	0.000	0.000	0.000
196	B	326	LYS	1	0.867	0.938	34.152	0.047	0.047	0.000	0.000	0.000	0.000
197	B	327	ASN	0	-0.043	-0.023	38.573	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	328	LYS	1	0.790	0.928	41.321	0.027	0.027	0.000	0.000	0.000	0.000
199	B	329	PRO	0	-0.076	-0.030	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	330	ASN	0	0.072	0.008	46.411	0.000	0.000	0.000	0.000	0.000	0.000
201	B	331	GLY	0	0.015	0.013	46.062	0.001	0.001	0.000	0.000	0.000	0.000
202	B	332	GLN	0	-0.023	-0.025	43.773	0.001	0.001	0.000	0.000	0.000	0.000
203	B	333	TYR	0	0.026	0.011	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	334	GLN	0	0.019	-0.008	39.774	0.003	0.003	0.000	0.000	0.000	0.000
205	B	335	ILE	0	-0.004	0.011	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	336	LEU	0	0.009	-0.013	36.525	0.002	0.002	0.000	0.000	0.000	0.000
207	B	337	PRO	0	0.038	0.023	36.084	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	338	ASN	0	-0.016	-0.005	35.038	0.000	0.000	0.000	0.000	0.000	0.000
209	B	339	ARG	1	0.929	0.939	24.447	0.052	0.052	0.000	0.000	0.000	0.000
210	B	340	GLN	0	-0.017	-0.016	28.600	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	341	ALA	0	0.015	0.011	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	342	VAL	0	-0.010	0.003	28.805	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	343	MET	0	-0.027	-0.014	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	344	ASP	-1	-0.841	-0.924	27.221	-0.071	-0.071	0.000	0.000	0.000	0.000
215	B	345	PHE	0	-0.046	-0.015	29.542	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	346	ILE	0	-0.034	-0.023	24.207	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	347	LYS	1	0.838	0.911	24.689	0.079	0.079	0.000	0.000	0.000	0.000
218	B	348	ASP	-1	-0.818	-0.871	25.187	-0.096	-0.096	0.000	0.000	0.000	0.000
219	B	349	LEU	0	0.012	0.011	26.414	0.007	0.007	0.000	0.000	0.000	0.000
220	B	350	PRO	0	0.020	0.000	25.225	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	351	ILE	0	0.058	0.016	20.138	0.011	0.011	0.000	0.000	0.000	0.000
222	B	352	ARG	1	0.747	0.850	24.626	0.070	0.070	0.000	0.000	0.000	0.000
223	B	353	LYS	1	0.813	0.881	27.698	0.052	0.052	0.000	0.000	0.000	0.000
224	B	354	VAL	0	0.023	0.025	25.120	0.005	0.005	0.000	0.000	0.000	0.000
225	B	355	SER	0	-0.045	-0.031	27.357	0.001	0.001	0.000	0.000	0.000	0.000
226	B	356	GLY	0	0.049	0.024	27.679	0.004	0.004	0.000	0.000	0.000	0.000
227	B	357	ILE	0	0.031	0.035	21.466	0.004	0.004	0.000	0.000	0.000	0.000
228	B	358	GLY	0	0.048	0.029	24.555	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	359	LYS	1	0.863	0.906	24.313	0.045	0.045	0.000	0.000	0.000	0.000
230	B	360	VAL	0	0.014	0.014	21.984	-0.006	-0.006	0.000	0.000	0.000	0.000
231	B	361	THR	0	0.080	0.019	19.457	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	362	GLU	-1	-0.757	-0.831	19.860	-0.075	-0.075	0.000	0.000	0.000	0.000
233	B	363	LYS	1	0.905	0.945	21.086	0.029	0.029	0.000	0.000	0.000	0.000
234	B	364	MET	0	0.008	0.019	16.318	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	365	LEU	0	0.023	0.013	15.488	-0.013	-0.013	0.000	0.000	0.000	0.000
236	B	366	LYS	1	0.900	0.949	16.795	0.060	0.060	0.000	0.000	0.000	0.000
237	B	367	ALA	0	-0.031	-0.010	16.701	-0.014	-0.014	0.000	0.000	0.000	0.000
238	B	368	LEU	0	-0.025	-0.004	11.045	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	369	GLY	0	-0.008	0.005	14.050	-0.048	-0.048	0.000	0.000	0.000	0.000
240	B	370	ILE	0	-0.065	-0.025	13.247	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	371	ILE	0	-0.041	-0.034	17.671	0.026	0.026	0.000	0.000	0.000	0.000
242	B	372	THR	0	-0.047	-0.047	20.858	0.024	0.024	0.000	0.000	0.000	0.000
243	B	373	CYS	0	-0.061	-0.036	20.339	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	374	THR	0	0.012	0.001	20.282	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	375	GLU	-1	-0.748	-0.858	16.955	-0.184	-0.184	0.000	0.000	0.000	0.000
246	B	376	LEU	0	-0.048	-0.017	15.723	-0.036	-0.036	0.000	0.000	0.000	0.000
247	B	377	TYR	0	0.010	-0.005	15.743	-0.012	-0.012	0.000	0.000	0.000	0.000
248	B	378	GLN	0	-0.020	-0.009	14.633	-0.042	-0.042	0.000	0.000	0.000	0.000
249	B	379	GLN	0	0.031	0.010	10.372	-0.160	-0.160	0.000	0.000	0.000	0.000
250	B	380	ARG	1	0.758	0.852	11.194	0.233	0.233	0.000	0.000	0.000	0.000
251	B	381	ALA	0	0.003	0.009	8.429	0.054	0.054	0.000	0.000	0.000	0.000
252	B	382	LEU	0	0.022	0.017	6.495	0.019	0.019	0.000	0.000	0.000	0.000
253	B	383	LEU	0	-0.003	-0.011	8.030	0.213	0.213	0.000	0.000	0.000	0.000
254	B	384	SER	0	-0.048	-0.039	9.894	0.081	0.081	0.000	0.000	0.000	0.000
255	B	385	LEU	0	-0.056	-0.023	4.811	0.050	0.050	0.000	0.000	0.000	0.000
256	B	386	LEU	0	-0.022	-0.003	7.808	0.162	0.162	0.000	0.000	0.000	0.000
257	B	387	PHE	0	-0.024	-0.008	10.706	-0.026	-0.026	0.000	0.000	0.000	0.000
258	B	388	SER	0	0.046	0.025	14.288	0.011	0.011	0.000	0.000	0.000	0.000
259	B	389	GLU	-1	-0.880	-0.947	16.932	0.068	0.068	0.000	0.000	0.000	0.000
260	B	390	THR	0	0.053	0.014	17.844	-0.013	-0.013	0.000	0.000	0.000	0.000
261	B	391	SER	0	-0.040	-0.016	17.632	-0.015	-0.015	0.000	0.000	0.000	0.000
262	B	392	TRP	0	0.026	0.014	14.771	-0.039	-0.039	0.000	0.000	0.000	0.000
263	B	393	HIS	0	0.028	0.020	16.748	-0.018	-0.018	0.000	0.000	0.000	0.000
264	B	394	TYR	0	0.030	0.023	19.642	-0.012	-0.012	0.000	0.000	0.000	0.000
265	B	395	PHE	0	0.013	-0.017	16.104	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	396	LEU	0	0.022	0.036	17.498	-0.017	-0.017	0.000	0.000	0.000	0.000
267	B	397	HIS	0	0.003	-0.016	19.446	0.002	0.002	0.000	0.000	0.000	0.000
268	B	398	ILE	0	-0.014	-0.009	22.341	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	399	SER	0	-0.069	-0.055	19.343	-0.009	-0.009	0.000	0.000	0.000	0.000
270	B	400	LEU	0	-0.012	0.012	21.291	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	401	GLY	0	0.041	0.010	24.052	0.007	0.007	0.000	0.000	0.000	0.000
272	B	402	LEU	0	-0.002	-0.002	24.679	0.006	0.006	0.000	0.000	0.000	0.000
273	B	403	GLY	0	0.021	-0.011	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	404	SER	0	-0.009	-0.001	30.091	0.001	0.001	0.000	0.000	0.000	0.000
275	B	405	THR	0	-0.010	0.001	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	406	HIS	0	0.001	-0.008	35.276	0.001	0.001	0.000	0.000	0.000	0.000
277	B	407	LEU	0	0.002	-0.006	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	408	THR	0	0.012	0.010	34.523	0.001	0.001	0.000	0.000	0.000	0.000
279	B	409	ARG	0	0.033	-0.002	37.517	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	410	ASP	-1	-0.926	-0.943	35.081	0.001	0.001	0.000	0.000	0.000	0.000
281	B	411	GLY	0	-0.028	0.002	36.069	0.001	0.001	0.000	0.000	0.000	0.000
282	B	412	GLU	-1	-0.768	-0.874	37.173	0.013	0.013	0.000	0.000	0.000	0.000
283	B	413	ARG	0	0.018	0.009	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	414	LYS	1	0.938	0.954	43.315	0.001	0.001	0.000	0.000	0.000	0.000
285	B	415	SER	0	-0.089	-0.053	46.475	0.000	0.000	0.000	0.000	0.000	0.000
286	B	416	MET	0	-0.005	0.026	42.746	0.000	0.000	0.000	0.000	0.000	0.000
287	B	417	SER	0	-0.052	-0.053	47.411	0.000	0.000	0.000	0.000	0.000	0.000
288	B	418	VAL	0	0.039	0.046	47.710	0.000	0.000	0.000	0.000	0.000	0.000
289	B	419	GLU	-1	-0.803	-0.898	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	420	ARG	1	0.816	0.870	51.292	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	421	THR	0	0.005	-0.006	53.715	0.000	0.000	0.000	0.000	0.000	0.000
292	B	422	PHE	0	0.040	0.021	55.848	0.000	0.000	0.000	0.000	0.000	0.000
293	B	423	SER	0	-0.004	0.003	58.595	0.000	0.000	0.000	0.000	0.000	0.000
294	B	424	GLU	-1	-0.808	-0.892	61.969	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	425	ILE	0	0.007	0.021	60.546	0.000	0.000	0.000	0.000	0.000	0.000
296	B	426	ASN	0	-0.060	-0.040	65.020	0.000	0.000	0.000	0.000	0.000	0.000
297	B	427	LYS	1	0.866	0.925	66.959	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	428	ALA	0	0.075	0.049	66.329	0.000	0.000	0.000	0.000	0.000	0.000
299	B	429	GLU	-1	-0.875	-0.951	65.969	0.003	0.003	0.000	0.000	0.000	0.000
300	B	430	GLU	-1	-0.815	-0.890	63.188	0.002	0.002	0.000	0.000	0.000	0.000
301	B	431	GLN	0	-0.010	-0.006	61.845	0.000	0.000	0.000	0.000	0.000	0.000
302	B	432	TYR	0	0.010	-0.005	61.404	0.000	0.000	0.000	0.000	0.000	0.000
303	B	433	SER	0	-0.044	-0.026	60.201	0.000	0.000	0.000	0.000	0.000	0.000
304	B	434	LEU	0	0.071	0.035	56.055	0.000	0.000	0.000	0.000	0.000	0.000
305	B	435	CYS	0	-0.013	-0.017	56.599	0.000	0.000	0.000	0.000	0.000	0.000
306	B	436	GLN	0	-0.048	-0.033	56.275	0.001	0.001	0.000	0.000	0.000	0.000
307	B	437	GLU	-1	-0.811	-0.878	53.542	0.004	0.004	0.000	0.000	0.000	0.000
308	B	438	LEU	0	-0.047	-0.015	52.354	0.000	0.000	0.000	0.000	0.000	0.000
309	B	439	CYS	0	-0.061	-0.007	51.862	0.000	0.000	0.000	0.000	0.000	0.000
310	B	440	SER	0	0.033	0.004	50.441	0.001	0.001	0.000	0.000	0.000	0.000
311	B	441	GLU	-1	-0.888	-0.927	47.615	0.004	0.004	0.000	0.000	0.000	0.000
312	B	442	LEU	0	-0.029	-0.013	47.020	0.000	0.000	0.000	0.000	0.000	0.000
313	B	443	ALA	0	-0.010	-0.004	47.233	0.001	0.001	0.000	0.000	0.000	0.000
314	B	444	GLN	0	0.041	0.007	44.912	0.001	0.001	0.000	0.000	0.000	0.000
315	B	445	ASP	-1	-0.835	-0.890	42.573	0.007	0.007	0.000	0.000	0.000	0.000
316	B	446	LEU	0	-0.036	-0.015	42.580	0.001	0.001	0.000	0.000	0.000	0.000
317	B	447	GLN	0	-0.075	-0.038	43.418	0.000	0.000	0.000	0.000	0.000	0.000
318	B	448	LYS	1	0.795	0.876	38.186	-0.008	-0.008	0.000	0.000	0.000	0.000
319	B	449	GLU	-1	-0.831	-0.908	38.319	0.012	0.012	0.000	0.000	0.000	0.000
320	B	450	ARG	1	0.745	0.838	40.363	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	451	LEU	0	-0.013	-0.006	42.163	0.000	0.000	0.000	0.000	0.000	0.000
322	B	452	LYS	1	0.924	0.970	45.013	-0.016	-0.016	0.000	0.000	0.000	0.000
323	B	453	GLY	0	0.033	0.002	48.630	0.000	0.000	0.000	0.000	0.000	0.000
324	B	454	ARG	1	0.839	0.905	51.521	-0.008	-0.008	0.000	0.000	0.000	0.000
325	B	455	THR	0	-0.001	-0.007	54.651	0.000	0.000	0.000	0.000	0.000	0.000
326	B	456	VAL	0	0.024	0.024	54.810	0.000	0.000	0.000	0.000	0.000	0.000
327	B	457	THR	0	-0.031	-0.027	56.063	0.000	0.000	0.000	0.000	0.000	0.000
328	B	458	ILE	0	0.027	0.022	56.719	0.000	0.000	0.000	0.000	0.000	0.000
329	B	459	LYS	1	0.789	0.874	54.266	0.001	0.001	0.000	0.000	0.000	0.000
330	B	460	LEU	0	0.046	0.016	59.093	0.000	0.000	0.000	0.000	0.000	0.000
331	B	461	LYS	1	0.946	0.993	57.816	0.004	0.004	0.000	0.000	0.000	0.000
332	B	462	ASN	0	0.030	-0.008	62.117	0.000	0.000	0.000	0.000	0.000	0.000
333	B	463	VAL	0	0.013	-0.006	64.754	0.000	0.000	0.000	0.000	0.000	0.000
334	B	464	ASN	0	-0.072	-0.035	66.633	0.000	0.000	0.000	0.000	0.000	0.000
335	B	465	PHE	0	-0.068	-0.045	60.999	0.000	0.000	0.000	0.000	0.000	0.000
336	B	466	GLU	-1	-0.819	-0.868	63.745	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	467	VAL	0	-0.055	-0.040	60.400	0.000	0.000	0.000	0.000	0.000	0.000
338	B	468	LYS	1	0.819	0.909	63.473	0.000	0.000	0.000	0.000	0.000	0.000
339	B	469	THR	0	-0.057	-0.049	59.438	0.000	0.000	0.000	0.000	0.000	0.000
340	B	470	ARG	1	0.826	0.905	61.587	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	471	ALA	0	0.018	0.004	59.647	0.000	0.000	0.000	0.000	0.000	0.000
342	B	472	SER	0	0.051	0.035	60.320	0.000	0.000	0.000	0.000	0.000	0.000
343	B	473	THR	0	0.000	0.004	58.608	0.000	0.000	0.000	0.000	0.000	0.000
344	B	474	VAL	0	0.030	0.029	60.499	0.000	0.000	0.000	0.000	0.000	0.000
345	B	475	SER	0	-0.053	-0.030	57.756	0.000	0.000	0.000	0.000	0.000	0.000
346	B	476	SER	0	0.013	-0.005	57.600	0.000	0.000	0.000	0.000	0.000	0.000
347	B	477	VAL	0	-0.035	-0.016	51.449	0.001	0.001	0.000	0.000	0.000	0.000
348	B	478	VAL	0	-0.020	0.004	53.637	0.000	0.000	0.000	0.000	0.000	0.000
349	B	479	SER	0	-0.053	-0.058	48.606	0.000	0.000	0.000	0.000	0.000	0.000
350	B	480	THR	0	-0.024	-0.036	49.488	0.000	0.000	0.000	0.000	0.000	0.000
351	B	481	ALA	0	0.067	0.015	51.402	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	482	GLU	-1	-0.923	-0.939	53.267	0.009	0.009	0.000	0.000	0.000	0.000
353	B	483	GLU	-1	-0.738	-0.852	53.542	0.011	0.011	0.000	0.000	0.000	0.000
354	B	484	ILE	0	-0.031	-0.008	52.364	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	485	PHE	0	0.074	0.006	55.878	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	486	ALA	0	-0.042	-0.026	58.149	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	487	ILE	0	0.000	0.006	58.263	0.000	0.000	0.000	0.000	0.000	0.000
358	B	488	ALA	0	0.002	-0.008	57.925	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	489	LYS	1	0.943	0.984	60.084	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	490	GLU	-1	-0.798	-0.892	62.807	0.005	0.005	0.000	0.000	0.000	0.000
361	B	491	LEU	0	-0.082	-0.021	60.478	0.000	0.000	0.000	0.000	0.000	0.000
362	B	492	LEU	0	-0.002	-0.008	62.314	0.000	0.000	0.000	0.000	0.000	0.000
363	B	493	LYS	1	0.851	0.911	64.616	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	494	THR	0	-0.032	-0.014	67.629	0.000	0.000	0.000	0.000	0.000	0.000
365	B	495	GLU	-1	-0.798	-0.882	66.499	0.001	0.001	0.000	0.000	0.000	0.000
366	B	496	ILE	0	-0.024	-0.006	66.892	0.000	0.000	0.000	0.000	0.000	0.000
367	B	497	ASP	-1	-0.881	-0.960	70.573	0.003	0.003	0.000	0.000	0.000	0.000
368	B	498	ALA	0	-0.074	-0.025	72.085	0.000	0.000	0.000	0.000	0.000	0.000
369	B	499	ASP	-1	-0.811	-0.902	71.069	0.000	0.000	0.000	0.000	0.000	0.000
370	B	500	PHE	0	-0.001	0.024	74.214	0.000	0.000	0.000	0.000	0.000	0.000
371	B	501	PRO	0	-0.035	-0.030	76.257	0.000	0.000	0.000	0.000	0.000	0.000
372	B	502	HIS	0	-0.047	-0.024	74.858	0.000	0.000	0.000	0.000	0.000	0.000
373	B	503	PRO	0	-0.003	-0.001	71.538	0.000	0.000	0.000	0.000	0.000	0.000
374	B	504	LEU	0	0.010	0.016	66.704	0.000	0.000	0.000	0.000	0.000	0.000
375	B	505	ARG	1	0.901	0.935	67.752	0.001	0.001	0.000	0.000	0.000	0.000
376	B	506	LEU	0	-0.012	-0.013	62.757	0.000	0.000	0.000	0.000	0.000	0.000
377	B	507	ARG	1	0.875	0.935	59.579	0.004	0.004	0.000	0.000	0.000	0.000
378	B	508	LEU	0	-0.047	-0.018	55.004	0.000	0.000	0.000	0.000	0.000	0.000
379	B	509	MET	0	0.008	0.023	57.323	0.000	0.000	0.000	0.000	0.000	0.000
380	B	510	GLY	0	0.007	0.001	54.779	0.000	0.000	0.000	0.000	0.000	0.000
381	B	511	VAL	0	0.017	0.013	53.813	0.000	0.000	0.000	0.000	0.000	0.000
382	B	512	ARG	1	0.882	0.943	49.885	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	513	ILE	0	0.013	0.028	49.491	0.000	0.000	0.000	0.000	0.000	0.000
384	B	514	SER	0	0.035	-0.006	50.646	0.000	0.000	0.000	0.000	0.000	0.000
385	B	515	SER	0	-0.002	-0.013	51.991	0.000	0.000	0.000	0.000	0.000	0.000
386	B	516	PHE	0	0.070	0.050	46.845	0.001	0.001	0.000	0.000	0.000	0.000
387	B	517	PRO	0	-0.016	0.025	47.876	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)