FMO DATABASE

FMODB ID: V5L11

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	OptH
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	-6314615.730241
FMO2-HF: Nuclear repulsion	6158638.086867
FMO2-HF: Total energy	-155977.643374
FMO2-MP2: Total energy	-156428.657732

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.
-7.914	-2.827	0.573	-2.142	-3.52	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 : 0.096 / q_NPA : 0.030

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	0.067	0.020	3.068	-5.526	-2.328	0.127	-1.492	-1.833	0.013
4	B	78	GLN	0	-0.002	-0.001	2.804	-1.871	-0.574	0.441	-0.490	-1.249	0.000
5	B	79	LEU	0	0.066	0.030	3.352	-0.150	0.442	0.005	-0.160	-0.438	0.000
6	B	80	ARG	1	0.953	0.986	5.506	-0.145	-0.145	0.000	0.000	0.000	0.000
7	B	81	LYS	1	0.918	0.949	7.490	-0.507	-0.507	0.000	0.000	0.000	0.000
8	B	82	ALA	0	0.030	0.035	8.078	0.027	0.027	0.000	0.000	0.000	0.000
9	B	83	GLN	0	0.020	-0.001	9.533	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	84	LEU	0	-0.019	0.004	11.518	0.051	0.051	0.000	0.000	0.000	0.000
11	B	85	GLN	0	-0.003	-0.003	12.959	0.011	0.011	0.000	0.000	0.000	0.000
12	B	86	VAL	0	0.000	-0.006	12.985	0.009	0.009	0.000	0.000	0.000	0.000
13	B	87	ASP	-1	-0.808	-0.887	15.361	-0.080	-0.080	0.000	0.000	0.000	0.000
14	B	88	ARG	1	0.940	0.982	17.463	-0.041	-0.041	0.000	0.000	0.000	0.000
15	B	89	PHE	0	-0.004	-0.016	18.586	0.001	0.001	0.000	0.000	0.000	0.000
16	B	90	ALA	0	0.033	0.000	19.137	0.000	0.000	0.000	0.000	0.000	0.000
17	B	91	MET	0	-0.029	-0.015	20.937	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	92	GLU	-1	-0.925	-0.956	23.057	0.030	0.030	0.000	0.000	0.000	0.000
19	B	93	LEU	0	-0.039	-0.028	22.169	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	94	GLU	-1	-0.811	-0.882	24.647	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	95	GLN	0	-0.036	-0.003	27.105	0.001	0.001	0.000	0.000	0.000	0.000
22	B	96	SER	0	-0.055	-0.022	28.525	0.000	0.000	0.000	0.000	0.000	0.000
23	B	97	ARG	1	0.841	0.931	26.742	0.020	0.020	0.000	0.000	0.000	0.000
24	B	98	ASN	0	0.017	0.025	31.062	0.000	0.000	0.000	0.000	0.000	0.000
25	B	99	LEU	0	-0.044	-0.036	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	100	SER	0	-0.028	-0.016	36.449	0.000	0.000	0.000	0.000	0.000	0.000
27	B	101	ASN	0	0.031	0.022	38.706	0.000	0.000	0.000	0.000	0.000	0.000
28	B	102	THR	0	-0.011	-0.013	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	103	ILE	0	-0.040	0.002	37.265	0.001	0.001	0.000	0.000	0.000	0.000
30	B	104	VAL	0	-0.007	-0.017	40.595	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	105	HIS	0	-0.037	0.012	39.219	0.000	0.000	0.000	0.000	0.000	0.000
32	B	106	ILE	0	-0.005	-0.014	41.341	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	107	ASP	-1	-0.795	-0.889	42.241	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	108	MET	0	-0.020	-0.002	44.359	0.000	0.000	0.000	0.000	0.000	0.000
35	B	109	ASP	-1	-0.799	-0.876	46.704	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	110	ALA	0	-0.089	-0.066	47.143	0.000	0.000	0.000	0.000	0.000	0.000
37	B	111	PHE	0	0.073	0.030	48.683	0.000	0.000	0.000	0.000	0.000	0.000
38	B	112	TYR	0	0.039	0.021	48.128	0.000	0.000	0.000	0.000	0.000	0.000
39	B	113	ALA	0	0.026	-0.006	51.831	0.000	0.000	0.000	0.000	0.000	0.000
40	B	114	ALA	0	0.017	0.008	52.647	0.000	0.000	0.000	0.000	0.000	0.000
41	B	115	VAL	0	0.000	-0.010	54.426	0.000	0.000	0.000	0.000	0.000	0.000
42	B	116	GLU	-1	-0.806	-0.899	56.539	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	117	MET	0	-0.102	-0.016	56.022	0.000	0.000	0.000	0.000	0.000	0.000
44	B	118	ARG	1	0.842	0.938	58.790	0.007	0.007	0.000	0.000	0.000	0.000
45	B	119	ASP	-1	-0.851	-0.935	60.495	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	120	ASN	0	-0.045	-0.008	61.765	0.000	0.000	0.000	0.000	0.000	0.000
47	B	121	PRO	0	0.022	0.009	62.821	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	122	GLU	-1	-0.834	-0.921	63.611	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	123	LEU	0	-0.051	-0.043	59.550	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	124	LYS	1	0.878	0.941	59.259	0.008	0.008	0.000	0.000	0.000	0.000
51	B	125	ASP	-1	-0.912	-0.956	58.353	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	126	LYS	1	0.888	0.948	59.095	0.010	0.010	0.000	0.000	0.000	0.000
53	B	127	PRO	0	0.014	0.004	54.695	0.000	0.000	0.000	0.000	0.000	0.000
54	B	128	ILE	0	0.014	0.008	54.748	0.000	0.000	0.000	0.000	0.000	0.000
55	B	129	ALA	0	-0.021	-0.037	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	130	VAL	0	0.019	0.045	52.125	0.000	0.000	0.000	0.000	0.000	0.000
57	B	131	GLY	0	-0.007	-0.020	51.622	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	132	SER	0	0.070	0.024	52.790	0.000	0.000	0.000	0.000	0.000	0.000
59	B	133	MET	0	0.015	-0.002	53.248	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	134	SER	0	-0.010	-0.017	51.830	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	135	MET	0	0.017	-0.006	44.515	0.000	0.000	0.000	0.000	0.000	0.000
62	B	136	LEU	0	-0.035	0.011	48.475	0.001	0.001	0.000	0.000	0.000	0.000
63	B	137	SER	0	0.004	0.010	46.972	0.000	0.000	0.000	0.000	0.000	0.000
64	B	138	THR	0	-0.034	-0.020	46.465	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	139	SER	0	-0.002	-0.001	47.998	0.000	0.000	0.000	0.000	0.000	0.000
66	B	140	ASN	0	0.063	0.033	49.233	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	141	TYR	0	0.081	-0.004	45.544	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	142	HIS	0	0.029	0.035	50.192	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	143	ALA	0	0.059	0.017	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	144	ARG	1	0.850	0.934	44.530	0.017	0.017	0.000	0.000	0.000	0.000
71	B	145	ARG	1	0.893	0.984	47.346	0.015	0.015	0.000	0.000	0.000	0.000
72	B	146	PHE	0	0.012	-0.001	49.507	0.000	0.000	0.000	0.000	0.000	0.000
73	B	147	GLY	0	-0.032	-0.011	45.697	0.000	0.000	0.000	0.000	0.000	0.000
74	B	148	VAL	0	0.023	-0.004	46.077	0.000	0.000	0.000	0.000	0.000	0.000
75	B	149	ARG	1	0.928	0.959	42.337	0.024	0.024	0.000	0.000	0.000	0.000
76	B	150	ALA	0	0.020	0.017	42.771	0.001	0.001	0.000	0.000	0.000	0.000
77	B	151	ALA	0	0.002	-0.004	42.076	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	152	MET	0	-0.010	0.017	43.542	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	153	PRO	0	-0.024	0.011	46.062	0.001	0.001	0.000	0.000	0.000	0.000
80	B	154	GLY	0	0.071	-0.010	49.643	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	155	PHE	0	0.073	0.027	49.845	0.000	0.000	0.000	0.000	0.000	0.000
82	B	156	ILE	0	0.026	0.018	46.783	0.000	0.000	0.000	0.000	0.000	0.000
83	B	157	ALA	0	-0.007	-0.002	49.587	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	158	LYS	1	0.914	0.981	50.718	0.012	0.012	0.000	0.000	0.000	0.000
85	B	159	ARG	1	0.928	0.965	51.639	0.018	0.018	0.000	0.000	0.000	0.000
86	B	160	LEU	0	-0.047	-0.014	47.295	0.000	0.000	0.000	0.000	0.000	0.000
87	B	161	CYS	0	-0.046	-0.018	51.807	0.000	0.000	0.000	0.000	0.000	0.000
88	B	162	PRO	0	0.054	0.024	54.535	0.001	0.001	0.000	0.000	0.000	0.000
89	B	163	GLN	0	-0.014	-0.013	56.860	0.000	0.000	0.000	0.000	0.000	0.000
90	B	164	LEU	0	-0.022	-0.004	53.007	0.000	0.000	0.000	0.000	0.000	0.000
91	B	165	ILE	0	-0.009	0.004	56.982	0.000	0.000	0.000	0.000	0.000	0.000
92	B	166	ILE	0	-0.042	-0.023	54.296	0.000	0.000	0.000	0.000	0.000	0.000
93	B	167	VAL	0	0.034	0.022	56.677	0.000	0.000	0.000	0.000	0.000	0.000
94	B	168	PRO	0	0.003	0.007	56.318	0.000	0.000	0.000	0.000	0.000	0.000
95	B	169	PRO	0	-0.024	-0.019	53.507	0.000	0.000	0.000	0.000	0.000	0.000
96	B	170	ASN	0	0.065	0.045	56.090	0.000	0.000	0.000	0.000	0.000	0.000
97	B	171	PHE	0	0.047	-0.028	50.871	0.000	0.000	0.000	0.000	0.000	0.000
98	B	172	ASP	-1	-0.882	-0.921	55.859	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	173	LYS	1	0.902	0.952	58.774	0.006	0.006	0.000	0.000	0.000	0.000
100	B	174	TYR	0	0.023	0.025	53.325	0.000	0.000	0.000	0.000	0.000	0.000
101	B	175	ARG	1	0.906	0.943	53.768	0.004	0.004	0.000	0.000	0.000	0.000
102	B	176	ALA	0	-0.022	0.001	55.205	0.000	0.000	0.000	0.000	0.000	0.000
103	B	177	VAL	0	0.032	0.021	54.750	0.000	0.000	0.000	0.000	0.000	0.000
104	B	178	SER	0	-0.013	-0.022	50.863	0.000	0.000	0.000	0.000	0.000	0.000
105	B	179	LYS	1	0.906	0.950	53.440	0.003	0.003	0.000	0.000	0.000	0.000
106	B	180	GLU	-1	-0.805	-0.911	55.666	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	181	VAL	0	0.003	0.000	50.726	0.000	0.000	0.000	0.000	0.000	0.000
108	B	182	LYS	1	0.905	0.946	49.742	0.004	0.004	0.000	0.000	0.000	0.000
109	B	183	GLU	-1	-0.982	-0.990	52.729	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	184	ILE	0	-0.005	0.009	53.553	0.000	0.000	0.000	0.000	0.000	0.000
111	B	185	LEU	0	-0.013	-0.009	48.013	0.000	0.000	0.000	0.000	0.000	0.000
112	B	186	ALA	0	-0.016	-0.010	51.137	0.000	0.000	0.000	0.000	0.000	0.000
113	B	187	ASP	-1	-0.891	-0.930	52.681	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	188	TYR	0	-0.168	-0.158	50.124	0.000	0.000	0.000	0.000	0.000	0.000
115	B	189	ASP	-1	-0.757	-0.891	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	190	PRO	0	-0.021	-0.010	49.483	0.000	0.000	0.000	0.000	0.000	0.000
117	B	191	ASN	0	-0.031	-0.002	47.032	0.000	0.000	0.000	0.000	0.000	0.000
118	B	192	PHE	0	-0.026	0.005	45.739	0.000	0.000	0.000	0.000	0.000	0.000
119	B	193	MET	0	0.016	0.003	40.153	0.001	0.001	0.000	0.000	0.000	0.000
120	B	194	ALA	0	-0.065	-0.035	44.072	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	195	MET	0	-0.011	-0.001	38.419	0.001	0.001	0.000	0.000	0.000	0.000
122	B	196	SER	0	-0.003	-0.018	42.996	0.000	0.000	0.000	0.000	0.000	0.000
123	B	197	LEU	0	-0.100	-0.062	45.496	0.000	0.000	0.000	0.000	0.000	0.000
124	B	198	ASP	-1	-0.868	-0.930	45.743	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	199	GLU	-1	-0.769	-0.856	39.339	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	200	ALA	0	-0.033	-0.028	43.642	0.001	0.001	0.000	0.000	0.000	0.000
127	B	201	TYR	0	-0.001	0.012	35.783	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	202	LEU	0	0.012	-0.004	42.405	0.001	0.001	0.000	0.000	0.000	0.000
129	B	203	ASN	0	0.026	0.028	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	204	ILE	0	0.013	0.001	43.772	0.001	0.001	0.000	0.000	0.000	0.000
131	B	205	THR	0	0.032	-0.009	43.026	0.000	0.000	0.000	0.000	0.000	0.000
132	B	206	LYS	1	1.020	1.013	45.455	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	207	HIS	0	0.069	0.049	48.700	0.000	0.000	0.000	0.000	0.000	0.000
134	B	208	LEU	0	-0.031	-0.021	45.538	0.000	0.000	0.000	0.000	0.000	0.000
135	B	209	GLU	-1	-0.906	-0.946	47.175	0.002	0.002	0.000	0.000	0.000	0.000
136	B	210	GLU	-1	-0.961	-0.982	50.644	0.001	0.001	0.000	0.000	0.000	0.000
137	B	211	ARG	1	0.736	0.826	52.365	0.004	0.004	0.000	0.000	0.000	0.000
138	B	212	GLN	0	-0.050	-0.026	49.635	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	213	ASN	0	-0.021	-0.003	54.165	0.000	0.000	0.000	0.000	0.000	0.000
140	B	214	TRP	0	0.007	0.009	56.584	0.000	0.000	0.000	0.000	0.000	0.000
141	B	215	PRO	0	0.027	0.015	59.060	0.000	0.000	0.000	0.000	0.000	0.000
142	B	216	GLU	-1	-0.887	-0.967	61.469	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	217	ASP	-1	-0.892	-0.941	62.522	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	218	LYS	1	0.880	0.951	60.020	0.001	0.001	0.000	0.000	0.000	0.000
145	B	219	ARG	1	0.792	0.888	56.983	0.003	0.003	0.000	0.000	0.000	0.000
146	B	220	ARG	1	0.969	1.002	59.728	0.003	0.003	0.000	0.000	0.000	0.000
147	B	221	TYR	0	-0.024	-0.008	58.188	0.000	0.000	0.000	0.000	0.000	0.000
148	B	222	PHE	0	0.014	-0.013	62.531	0.000	0.000	0.000	0.000	0.000	0.000
149	B	223	ILE	0	-0.050	-0.020	62.296	0.000	0.000	0.000	0.000	0.000	0.000
150	B	224	LYS	1	0.931	0.984	63.859	0.006	0.006	0.000	0.000	0.000	0.000
151	B	281	GLN	0	0.001	-0.014	69.871	0.000	0.000	0.000	0.000	0.000	0.000
152	B	282	ASN	0	0.013	0.017	66.477	0.000	0.000	0.000	0.000	0.000	0.000
153	B	283	SER	0	-0.013	-0.012	64.842	0.000	0.000	0.000	0.000	0.000	0.000
154	B	284	VAL	0	0.003	-0.002	58.871	0.000	0.000	0.000	0.000	0.000	0.000
155	B	285	VAL	0	0.002	0.006	59.509	0.000	0.000	0.000	0.000	0.000	0.000
156	B	286	PHE	0	0.007	0.022	54.685	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	287	GLY	0	0.019	-0.019	54.471	0.001	0.001	0.000	0.000	0.000	0.000
158	B	288	THR	0	0.035	-0.001	53.170	0.000	0.000	0.000	0.000	0.000	0.000
159	B	289	SER	0	0.043	0.032	48.046	0.000	0.000	0.000	0.000	0.000	0.000
160	B	290	ALA	0	0.110	0.045	44.856	0.000	0.000	0.000	0.000	0.000	0.000
161	B	291	GLN	0	0.022	0.009	45.983	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	292	GLU	-1	-0.867	-0.914	47.492	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	293	VAL	0	0.040	0.042	48.872	0.000	0.000	0.000	0.000	0.000	0.000
164	B	294	VAL	0	0.007	-0.001	45.390	0.000	0.000	0.000	0.000	0.000	0.000
165	B	295	LYS	1	0.897	0.955	48.749	0.010	0.010	0.000	0.000	0.000	0.000
166	B	296	GLU	-1	-0.744	-0.786	51.311	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	297	ILE	0	-0.004	-0.002	48.979	0.000	0.000	0.000	0.000	0.000	0.000
168	B	298	ARG	1	0.846	0.920	47.632	0.012	0.012	0.000	0.000	0.000	0.000
169	B	299	PHE	0	0.009	0.013	52.021	0.000	0.000	0.000	0.000	0.000	0.000
170	B	300	ARG	1	0.882	0.921	55.564	0.004	0.004	0.000	0.000	0.000	0.000
171	B	301	ILE	0	-0.017	0.008	51.097	0.000	0.000	0.000	0.000	0.000	0.000
172	B	302	GLU	-1	-0.972	-0.989	54.962	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	303	GLN	0	0.022	0.017	56.493	0.000	0.000	0.000	0.000	0.000	0.000
174	B	304	LYS	1	0.902	0.965	58.541	0.004	0.004	0.000	0.000	0.000	0.000
175	B	305	THR	0	-0.061	-0.027	56.437	0.000	0.000	0.000	0.000	0.000	0.000
176	B	306	THR	0	-0.066	-0.037	57.721	0.000	0.000	0.000	0.000	0.000	0.000
177	B	307	LEU	0	-0.029	-0.016	53.271	0.000	0.000	0.000	0.000	0.000	0.000
178	B	308	THR	0	-0.029	-0.040	50.381	0.000	0.000	0.000	0.000	0.000	0.000
179	B	309	ALA	0	0.027	-0.006	47.778	0.000	0.000	0.000	0.000	0.000	0.000
180	B	310	SER	0	0.010	0.025	42.955	0.000	0.000	0.000	0.000	0.000	0.000
181	B	311	ALA	0	-0.010	-0.027	43.095	0.001	0.001	0.000	0.000	0.000	0.000
182	B	312	GLY	0	0.028	0.028	39.513	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	313	ILE	0	-0.041	-0.022	40.237	0.001	0.001	0.000	0.000	0.000	0.000
184	B	314	ALA	0	0.007	-0.009	35.629	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	315	PRO	0	0.046	0.032	34.303	0.001	0.001	0.000	0.000	0.000	0.000
186	B	316	ASN	0	0.018	-0.006	31.231	0.001	0.001	0.000	0.000	0.000	0.000
187	B	317	THR	0	0.066	0.017	34.424	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	318	MET	0	-0.057	0.002	27.808	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	319	LEU	0	0.028	-0.002	30.257	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	320	ALA	0	0.021	0.013	33.234	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	321	LYS	1	0.915	0.952	34.077	0.015	0.015	0.000	0.000	0.000	0.000
192	B	322	VAL	0	-0.044	-0.010	30.411	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	323	CYS	0	-0.094	-0.026	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	324	SER	0	0.022	-0.006	36.249	0.000	0.000	0.000	0.000	0.000	0.000
195	B	325	ASP	-1	-0.900	-0.962	37.127	-0.026	-0.026	0.000	0.000	0.000	0.000
196	B	326	LYS	1	0.899	0.945	35.119	0.030	0.030	0.000	0.000	0.000	0.000
197	B	327	ASN	0	-0.074	-0.036	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	328	LYS	1	0.840	0.939	41.842	0.017	0.017	0.000	0.000	0.000	0.000
199	B	329	PRO	0	-0.137	-0.068	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	330	ASN	0	0.152	0.062	46.545	0.000	0.000	0.000	0.000	0.000	0.000
201	B	331	GLY	0	0.005	0.020	46.546	0.000	0.000	0.000	0.000	0.000	0.000
202	B	332	GLN	0	-0.022	-0.017	44.267	0.001	0.001	0.000	0.000	0.000	0.000
203	B	333	TYR	0	-0.023	-0.021	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	334	GLN	0	0.047	0.012	40.059	0.002	0.002	0.000	0.000	0.000	0.000
205	B	335	ILE	0	-0.037	0.003	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	336	LEU	0	-0.010	-0.021	37.031	0.001	0.001	0.000	0.000	0.000	0.000
207	B	337	PRO	0	0.045	0.032	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	338	ASN	0	0.016	0.000	35.557	0.000	0.000	0.000	0.000	0.000	0.000
209	B	339	ARG	1	0.939	0.935	25.307	0.027	0.027	0.000	0.000	0.000	0.000
210	B	340	GLN	0	-0.039	-0.012	29.859	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	341	ALA	0	0.049	0.038	31.744	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	342	VAL	0	-0.028	-0.014	29.296	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	343	MET	0	-0.050	-0.041	24.124	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	344	ASP	-1	-0.882	-0.948	27.883	-0.044	-0.044	0.000	0.000	0.000	0.000
215	B	345	PHE	0	-0.043	-0.009	30.300	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	346	ILE	0	-0.025	-0.025	25.087	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	347	LYS	1	0.935	0.982	24.433	0.072	0.072	0.000	0.000	0.000	0.000
218	B	348	ASP	-1	-0.928	-0.954	25.733	-0.062	-0.062	0.000	0.000	0.000	0.000
219	B	349	LEU	0	0.016	0.003	26.481	0.005	0.005	0.000	0.000	0.000	0.000
220	B	350	PRO	0	-0.003	-0.001	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	351	ILE	0	0.071	0.029	20.164	0.007	0.007	0.000	0.000	0.000	0.000
222	B	352	ARG	1	0.814	0.913	24.720	0.049	0.049	0.000	0.000	0.000	0.000
223	B	353	LYS	1	0.855	0.917	27.741	0.035	0.035	0.000	0.000	0.000	0.000
224	B	354	VAL	0	0.017	0.026	25.600	0.003	0.003	0.000	0.000	0.000	0.000
225	B	355	SER	0	-0.054	-0.033	27.484	0.001	0.001	0.000	0.000	0.000	0.000
226	B	356	GLY	0	0.071	0.038	28.041	0.001	0.001	0.000	0.000	0.000	0.000
227	B	357	ILE	0	0.020	0.037	22.059	0.004	0.004	0.000	0.000	0.000	0.000
228	B	358	GLY	0	-0.003	-0.012	24.992	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	359	LYS	1	0.924	0.921	24.856	0.025	0.025	0.000	0.000	0.000	0.000
230	B	360	VAL	0	0.008	0.003	22.207	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	361	THR	0	0.075	0.030	20.080	-0.004	-0.004	0.000	0.000	0.000	0.000
232	B	362	GLU	-1	-0.757	-0.866	19.959	-0.047	-0.047	0.000	0.000	0.000	0.000
233	B	363	LYS	1	0.825	0.913	21.143	0.012	0.012	0.000	0.000	0.000	0.000
234	B	364	MET	0	0.004	0.018	16.415	0.000	0.000	0.000	0.000	0.000	0.000
235	B	365	LEU	0	0.028	0.016	15.975	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	366	LYS	1	0.939	0.973	17.341	0.038	0.038	0.000	0.000	0.000	0.000
237	B	367	ALA	0	-0.024	-0.012	16.852	-0.010	-0.010	0.000	0.000	0.000	0.000
238	B	368	LEU	0	-0.024	-0.004	11.261	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	369	GLY	0	0.003	0.008	14.239	-0.039	-0.039	0.000	0.000	0.000	0.000
240	B	370	ILE	0	-0.038	-0.005	13.654	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	371	ILE	0	-0.042	-0.035	17.777	0.021	0.021	0.000	0.000	0.000	0.000
242	B	372	THR	0	-0.013	0.003	20.721	0.017	0.017	0.000	0.000	0.000	0.000
243	B	373	CYS	0	0.010	-0.001	20.406	-0.009	-0.009	0.000	0.000	0.000	0.000
244	B	374	THR	0	0.014	-0.004	20.390	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	375	GLU	-1	-0.817	-0.918	17.383	-0.146	-0.146	0.000	0.000	0.000	0.000
246	B	376	LEU	0	-0.068	-0.033	16.132	-0.027	-0.027	0.000	0.000	0.000	0.000
247	B	377	TYR	0	0.032	0.020	16.219	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	378	GLN	0	-0.029	-0.026	15.233	-0.023	-0.023	0.000	0.000	0.000	0.000
249	B	379	GLN	0	0.030	0.022	10.903	-0.130	-0.130	0.000	0.000	0.000	0.000
250	B	380	ARG	1	0.812	0.900	11.593	0.140	0.140	0.000	0.000	0.000	0.000
251	B	381	ALA	0	0.005	0.008	8.452	0.031	0.031	0.000	0.000	0.000	0.000
252	B	382	LEU	0	0.044	0.023	6.910	0.013	0.013	0.000	0.000	0.000	0.000
253	B	383	LEU	0	-0.002	-0.013	8.277	0.169	0.169	0.000	0.000	0.000	0.000
254	B	384	SER	0	-0.052	-0.035	10.220	0.067	0.067	0.000	0.000	0.000	0.000
255	B	385	LEU	0	-0.060	-0.026	5.180	0.009	0.009	0.000	0.000	0.000	0.000
256	B	386	LEU	0	-0.014	-0.001	7.934	0.117	0.117	0.000	0.000	0.000	0.000
257	B	387	PHE	0	-0.021	-0.006	10.813	0.000	0.000	0.000	0.000	0.000	0.000
258	B	388	SER	0	0.039	0.012	14.377	0.004	0.004	0.000	0.000	0.000	0.000
259	B	389	GLU	-1	-0.879	-0.958	17.081	0.041	0.041	0.000	0.000	0.000	0.000
260	B	390	THR	0	0.034	0.015	18.200	-0.008	-0.008	0.000	0.000	0.000	0.000
261	B	391	SER	0	-0.037	-0.020	18.121	-0.010	-0.010	0.000	0.000	0.000	0.000
262	B	392	TRP	0	0.038	0.021	15.255	-0.028	-0.028	0.000	0.000	0.000	0.000
263	B	393	HIS	0	0.027	0.029	17.281	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	394	TYR	0	0.033	0.031	19.996	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	395	PHE	0	0.000	-0.015	16.311	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	396	LEU	0	-0.006	0.000	17.684	-0.010	-0.010	0.000	0.000	0.000	0.000
267	B	397	HIS	0	0.017	-0.015	19.814	0.002	0.002	0.000	0.000	0.000	0.000
268	B	398	ILE	0	-0.003	0.007	22.636	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	399	SER	0	-0.060	-0.033	19.911	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	400	LEU	0	-0.032	-0.003	21.816	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	401	GLY	0	0.038	0.009	24.529	0.006	0.006	0.000	0.000	0.000	0.000
272	B	402	LEU	0	-0.015	-0.011	25.293	0.004	0.004	0.000	0.000	0.000	0.000
273	B	403	GLY	0	0.011	-0.012	28.318	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	404	SER	0	-0.018	-0.006	30.545	0.001	0.001	0.000	0.000	0.000	0.000
275	B	405	THR	0	0.006	0.014	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	406	HIS	0	-0.028	-0.024	36.367	0.000	0.000	0.000	0.000	0.000	0.000
277	B	407	LEU	0	-0.006	-0.007	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	408	THR	0	0.026	0.018	35.087	0.001	0.001	0.000	0.000	0.000	0.000
279	B	409	ARG	0	0.085	0.040	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	410	ASP	-1	-0.952	-0.969	35.374	0.005	0.005	0.000	0.000	0.000	0.000
281	B	411	GLY	0	-0.008	0.017	36.633	0.000	0.000	0.000	0.000	0.000	0.000
282	B	412	GLU	-1	-0.783	-0.884	38.009	0.012	0.012	0.000	0.000	0.000	0.000
283	B	413	ARG	0	-0.042	-0.041	40.514	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	414	LYS	1	0.944	0.967	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	415	SER	0	-0.131	-0.095	46.841	0.000	0.000	0.000	0.000	0.000	0.000
286	B	416	MET	0	0.027	0.050	43.664	0.000	0.000	0.000	0.000	0.000	0.000
287	B	417	SER	0	-0.032	-0.029	47.800	0.000	0.000	0.000	0.000	0.000	0.000
288	B	418	VAL	0	0.083	0.061	48.316	0.000	0.000	0.000	0.000	0.000	0.000
289	B	419	GLU	-1	-0.890	-0.950	50.439	0.001	0.001	0.000	0.000	0.000	0.000
290	B	420	ARG	1	0.930	0.962	51.800	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	421	THR	0	0.006	0.004	54.187	0.000	0.000	0.000	0.000	0.000	0.000
292	B	422	PHE	0	0.049	0.017	56.145	0.000	0.000	0.000	0.000	0.000	0.000
293	B	423	SER	0	-0.079	-0.047	58.852	0.000	0.000	0.000	0.000	0.000	0.000
294	B	424	GLU	-1	-0.836	-0.928	62.244	0.001	0.001	0.000	0.000	0.000	0.000
295	B	425	ILE	0	0.047	0.046	60.861	0.000	0.000	0.000	0.000	0.000	0.000
296	B	426	ASN	0	-0.100	-0.066	65.363	0.000	0.000	0.000	0.000	0.000	0.000
297	B	427	LYS	1	0.989	0.994	67.271	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	428	ALA	0	0.151	0.073	66.799	0.000	0.000	0.000	0.000	0.000	0.000
299	B	429	GLU	-1	-0.979	-1.011	66.673	0.004	0.004	0.000	0.000	0.000	0.000
300	B	430	GLU	-1	-0.926	-0.954	63.467	0.004	0.004	0.000	0.000	0.000	0.000
301	B	431	GLN	0	-0.056	-0.025	62.221	0.000	0.000	0.000	0.000	0.000	0.000
302	B	432	TYR	0	0.001	-0.011	61.981	0.000	0.000	0.000	0.000	0.000	0.000
303	B	433	SER	0	0.047	0.007	60.541	0.000	0.000	0.000	0.000	0.000	0.000
304	B	434	LEU	0	0.025	0.030	56.669	0.000	0.000	0.000	0.000	0.000	0.000
305	B	435	CYS	0	-0.032	-0.038	57.078	0.000	0.000	0.000	0.000	0.000	0.000
306	B	436	GLN	0	-0.012	-0.004	56.821	0.000	0.000	0.000	0.000	0.000	0.000
307	B	437	GLU	-1	-0.880	-0.937	53.970	0.006	0.006	0.000	0.000	0.000	0.000
308	B	438	LEU	0	-0.044	-0.021	52.572	0.000	0.000	0.000	0.000	0.000	0.000
309	B	439	CYS	0	-0.074	-0.022	52.071	0.000	0.000	0.000	0.000	0.000	0.000
310	B	440	SER	0	0.102	0.026	50.885	0.000	0.000	0.000	0.000	0.000	0.000
311	B	441	GLU	-1	-1.022	-0.983	48.032	0.006	0.006	0.000	0.000	0.000	0.000
312	B	442	LEU	0	0.008	0.007	48.098	0.000	0.000	0.000	0.000	0.000	0.000
313	B	443	ALA	0	-0.012	-0.011	47.661	0.000	0.000	0.000	0.000	0.000	0.000
314	B	444	GLN	0	0.011	-0.029	44.968	0.001	0.001	0.000	0.000	0.000	0.000
315	B	445	ASP	-1	-0.941	-0.968	42.926	0.008	0.008	0.000	0.000	0.000	0.000
316	B	446	LEU	0	-0.072	-0.028	43.196	0.000	0.000	0.000	0.000	0.000	0.000
317	B	447	GLN	0	-0.078	-0.015	43.449	0.000	0.000	0.000	0.000	0.000	0.000
318	B	448	LYS	1	0.922	0.946	37.778	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	449	GLU	-1	-0.859	-0.911	38.838	0.010	0.010	0.000	0.000	0.000	0.000
320	B	450	ARG	1	0.782	0.869	40.770	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	451	LEU	0	0.004	-0.002	43.209	0.000	0.000	0.000	0.000	0.000	0.000
322	B	452	LYS	1	0.933	0.972	45.820	-0.014	-0.014	0.000	0.000	0.000	0.000
323	B	453	GLY	0	0.036	-0.010	49.204	0.000	0.000	0.000	0.000	0.000	0.000
324	B	454	ARG	1	0.863	0.946	52.150	-0.007	-0.007	0.000	0.000	0.000	0.000
325	B	455	THR	0	0.007	0.009	55.174	0.000	0.000	0.000	0.000	0.000	0.000
326	B	456	VAL	0	0.068	0.062	55.310	0.000	0.000	0.000	0.000	0.000	0.000
327	B	457	THR	0	-0.025	-0.030	56.497	0.000	0.000	0.000	0.000	0.000	0.000
328	B	458	ILE	0	0.018	0.021	57.208	0.000	0.000	0.000	0.000	0.000	0.000
329	B	459	LYS	1	0.805	0.899	55.490	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	460	LEU	0	0.038	0.019	59.599	0.000	0.000	0.000	0.000	0.000	0.000
331	B	461	LYS	1	0.979	1.003	57.872	0.000	0.000	0.000	0.000	0.000	0.000
332	B	462	ASN	0	0.045	0.027	62.666	0.000	0.000	0.000	0.000	0.000	0.000
333	B	463	VAL	0	0.011	0.004	65.687	0.000	0.000	0.000	0.000	0.000	0.000
334	B	464	ASN	0	-0.047	-0.010	67.248	0.000	0.000	0.000	0.000	0.000	0.000
335	B	465	PHE	0	-0.072	-0.049	62.063	0.000	0.000	0.000	0.000	0.000	0.000
336	B	466	GLU	-1	-0.917	-0.940	64.499	0.000	0.000	0.000	0.000	0.000	0.000
337	B	467	VAL	0	-0.044	-0.047	60.788	0.000	0.000	0.000	0.000	0.000	0.000
338	B	468	LYS	1	0.922	0.974	63.569	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	469	THR	0	-0.038	-0.039	59.738	0.000	0.000	0.000	0.000	0.000	0.000
340	B	470	ARG	1	0.820	0.927	61.989	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	471	ALA	0	0.039	0.021	59.799	0.000	0.000	0.000	0.000	0.000	0.000
342	B	472	SER	0	0.038	0.035	60.787	0.000	0.000	0.000	0.000	0.000	0.000
343	B	473	THR	0	-0.023	-0.005	59.566	0.000	0.000	0.000	0.000	0.000	0.000
344	B	474	VAL	0	0.022	-0.008	60.930	0.000	0.000	0.000	0.000	0.000	0.000
345	B	475	SER	0	-0.018	-0.012	58.186	0.000	0.000	0.000	0.000	0.000	0.000
346	B	476	SER	0	-0.025	-0.019	57.934	0.000	0.000	0.000	0.000	0.000	0.000
347	B	477	VAL	0	-0.047	-0.030	52.135	0.000	0.000	0.000	0.000	0.000	0.000
348	B	478	VAL	0	0.014	0.014	54.705	0.000	0.000	0.000	0.000	0.000	0.000
349	B	479	SER	0	-0.023	-0.020	49.273	0.000	0.000	0.000	0.000	0.000	0.000
350	B	480	THR	0	-0.005	-0.045	50.456	0.000	0.000	0.000	0.000	0.000	0.000
351	B	481	ALA	0	0.063	0.019	52.110	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	482	GLU	-1	-0.942	-0.951	54.026	0.009	0.009	0.000	0.000	0.000	0.000
353	B	483	GLU	-1	-0.797	-0.873	53.785	0.011	0.011	0.000	0.000	0.000	0.000
354	B	484	ILE	0	-0.014	-0.015	52.828	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	485	PHE	0	0.048	0.020	56.389	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	486	ALA	0	-0.006	0.003	58.794	0.000	0.000	0.000	0.000	0.000	0.000
357	B	487	ILE	0	-0.020	-0.008	58.136	0.000	0.000	0.000	0.000	0.000	0.000
358	B	488	ALA	0	0.004	-0.004	58.542	0.000	0.000	0.000	0.000	0.000	0.000
359	B	489	LYS	1	1.002	0.995	60.694	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	490	GLU	-1	-0.894	-0.946	63.407	0.005	0.005	0.000	0.000	0.000	0.000
361	B	491	LEU	0	-0.068	-0.017	61.127	0.000	0.000	0.000	0.000	0.000	0.000
362	B	492	LEU	0	0.013	-0.004	62.769	0.000	0.000	0.000	0.000	0.000	0.000
363	B	493	LYS	1	0.935	0.962	65.233	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	494	THR	0	-0.034	0.000	68.164	0.000	0.000	0.000	0.000	0.000	0.000
365	B	495	GLU	-1	-0.827	-0.937	66.678	0.002	0.002	0.000	0.000	0.000	0.000
366	B	496	ILE	0	0.005	0.006	67.324	0.000	0.000	0.000	0.000	0.000	0.000
367	B	497	ASP	-1	-0.907	-0.970	70.798	0.004	0.004	0.000	0.000	0.000	0.000
368	B	498	ALA	0	-0.111	-0.039	72.330	0.000	0.000	0.000	0.000	0.000	0.000
369	B	499	ASP	-1	-0.936	-0.969	72.366	0.002	0.002	0.000	0.000	0.000	0.000
370	B	500	PHE	0	0.059	0.065	75.165	0.000	0.000	0.000	0.000	0.000	0.000
371	B	501	PRO	0	-0.061	-0.061	76.650	0.000	0.000	0.000	0.000	0.000	0.000
372	B	502	HIS	0	-0.085	-0.049	75.352	0.000	0.000	0.000	0.000	0.000	0.000
373	B	503	PRO	0	-0.033	-0.014	71.828	0.000	0.000	0.000	0.000	0.000	0.000
374	B	504	LEU	0	0.099	0.059	67.309	0.000	0.000	0.000	0.000	0.000	0.000
375	B	505	ARG	1	0.902	0.970	68.293	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	506	LEU	0	0.029	0.012	63.094	0.000	0.000	0.000	0.000	0.000	0.000
377	B	507	ARG	1	0.911	0.949	61.246	0.001	0.001	0.000	0.000	0.000	0.000
378	B	508	LEU	0	-0.042	-0.016	55.656	0.000	0.000	0.000	0.000	0.000	0.000
379	B	509	MET	0	-0.018	-0.003	57.764	0.000	0.000	0.000	0.000	0.000	0.000
380	B	510	GLY	0	0.015	0.006	55.265	0.000	0.000	0.000	0.000	0.000	0.000
381	B	511	VAL	0	0.021	0.018	54.295	0.000	0.000	0.000	0.000	0.000	0.000
382	B	512	ARG	1	0.938	0.967	50.079	-0.003	-0.003	0.000	0.000	0.000	0.000
383	B	513	ILE	0	0.005	0.025	49.724	0.000	0.000	0.000	0.000	0.000	0.000
384	B	514	SER	0	0.032	-0.023	51.080	0.000	0.000	0.000	0.000	0.000	0.000
385	B	515	SER	0	-0.006	-0.016	52.122	0.000	0.000	0.000	0.000	0.000	0.000
386	B	516	PHE	0	0.094	0.066	47.736	0.000	0.000	0.000	0.000	0.000	0.000
387	B	517	PRO	0	-0.096	-0.025	48.404	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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