FMO DATABASE

FMODB ID: 94RG2

Calculation Name: 4FCC-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCC

Chain ID: J

ChEMBL ID:

UniProt ID: Q8XDW9

Base Structure: X-ray

Registration Date: 2023-06-22

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7824189.258924
FMO2-HF: Nuclear repulsion	7653921.188368
FMO2-HF: Total energy	-170268.070557
FMO2-MP2: Total energy	-170758.180912

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(J:6:SER)

Summations of interaction energy for fragment #1(J:6:SER)

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.
-11.144	-3.541	3.155	-4.416	-6.344	0.014

Interaction energy analysis for fragmet #1(J:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.005

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	J	8	GLU	-1	-0.741	-0.842	3.381	-0.971	1.032	0.081	-0.840	-1.244	0.004
4	J	9	SER	0	-0.066	-0.032	2.264	-8.738	-5.411	2.608	-2.656	-3.280	0.005
5	J	10	PHE	0	0.024	0.008	3.964	-0.602	-0.178	0.003	-0.132	-0.295	0.000
6	J	11	LEU	0	0.023	0.018	5.975	0.011	0.011	0.000	0.000	0.000	0.000
7	J	12	ASN	0	0.006	-0.002	7.339	-0.334	-0.334	0.000	0.000	0.000	0.000
8	J	13	HIS	0	-0.106	-0.060	7.847	-0.137	-0.137	0.000	0.000	0.000	0.000
9	J	14	VAL	0	0.039	0.015	9.467	0.046	0.046	0.000	0.000	0.000	0.000
10	J	15	GLN	0	-0.007	0.006	11.693	0.035	0.035	0.000	0.000	0.000	0.000
11	J	16	LYS	1	0.866	0.930	9.672	0.610	0.610	0.000	0.000	0.000	0.000
12	J	17	ARG	1	0.784	0.878	13.724	0.072	0.072	0.000	0.000	0.000	0.000
13	J	18	ASP	-1	-0.805	-0.890	16.934	0.054	0.054	0.000	0.000	0.000	0.000
14	J	19	PRO	0	-0.026	-0.004	17.109	0.029	0.029	0.000	0.000	0.000	0.000
15	J	20	ASN	0	-0.008	-0.012	18.147	0.013	0.013	0.000	0.000	0.000	0.000
16	J	21	GLN	0	-0.053	-0.027	19.744	0.027	0.027	0.000	0.000	0.000	0.000
17	J	22	THR	0	0.025	0.012	18.592	0.022	0.022	0.000	0.000	0.000	0.000
18	J	23	GLU	-1	-0.773	-0.873	18.492	0.149	0.149	0.000	0.000	0.000	0.000
19	J	24	PHE	0	-0.007	-0.009	16.421	0.033	0.033	0.000	0.000	0.000	0.000
20	J	25	ALA	0	0.014	0.007	14.633	0.036	0.036	0.000	0.000	0.000	0.000
21	J	26	GLN	0	-0.020	-0.023	14.285	0.082	0.082	0.000	0.000	0.000	0.000
22	J	27	ALA	0	0.027	0.013	15.685	0.058	0.058	0.000	0.000	0.000	0.000
23	J	28	VAL	0	-0.024	-0.021	11.680	0.052	0.052	0.000	0.000	0.000	0.000
24	J	29	ARG	1	0.841	0.881	8.546	-0.803	-0.803	0.000	0.000	0.000	0.000
25	J	30	GLU	-1	-0.833	-0.882	11.606	0.538	0.538	0.000	0.000	0.000	0.000
26	J	31	VAL	0	-0.019	0.005	13.736	0.057	0.057	0.000	0.000	0.000	0.000
27	J	32	MET	0	-0.005	-0.013	8.760	0.108	0.108	0.000	0.000	0.000	0.000
28	J	33	THR	0	-0.018	-0.043	8.914	0.319	0.319	0.000	0.000	0.000	0.000
29	J	34	THR	0	-0.060	-0.020	9.966	0.020	0.020	0.000	0.000	0.000	0.000
30	J	35	LEU	0	-0.015	-0.002	11.258	-0.024	-0.024	0.000	0.000	0.000	0.000
31	J	36	TRP	0	-0.009	0.008	2.960	-3.542	-2.024	0.466	-0.761	-1.223	0.005
32	J	37	PRO	0	0.032	0.006	8.132	0.121	0.121	0.000	0.000	0.000	0.000
33	J	38	PHE	0	0.041	0.033	10.264	-0.118	-0.118	0.000	0.000	0.000	0.000
34	J	39	LEU	0	0.013	-0.002	7.853	-0.094	-0.094	0.000	0.000	0.000	0.000
35	J	40	GLU	-1	-0.915	-0.959	4.780	3.536	3.699	-0.001	-0.005	-0.157	0.000
36	J	41	GLN	0	-0.040	-0.012	8.958	-0.314	-0.314	0.000	0.000	0.000	0.000
37	J	42	ASN	0	-0.042	-0.011	12.153	-0.215	-0.215	0.000	0.000	0.000	0.000
38	J	43	PRO	0	0.015	-0.008	11.666	0.046	0.046	0.000	0.000	0.000	0.000
39	J	44	LYS	1	0.815	0.922	12.751	-0.291	-0.291	0.000	0.000	0.000	0.000
40	J	45	TYR	0	0.011	-0.032	13.114	-0.053	-0.053	0.000	0.000	0.000	0.000
41	J	46	ARG	1	0.860	0.936	4.535	-1.663	-1.602	-0.001	-0.006	-0.054	0.000
42	J	47	GLN	0	-0.007	-0.001	7.910	0.102	0.102	0.000	0.000	0.000	0.000
43	J	48	MET	0	0.065	0.024	4.018	-0.032	0.075	-0.001	-0.016	-0.091	0.000
44	J	49	SER	0	0.021	0.015	8.466	-0.016	-0.016	0.000	0.000	0.000	0.000
45	J	50	LEU	0	-0.024	-0.007	11.899	-0.029	-0.029	0.000	0.000	0.000	0.000
46	J	51	LEU	0	0.051	0.013	7.249	-0.034	-0.034	0.000	0.000	0.000	0.000
47	J	52	GLU	-1	-0.817	-0.915	10.229	-0.244	-0.244	0.000	0.000	0.000	0.000
48	J	53	ARG	1	0.804	0.902	12.433	-0.140	-0.140	0.000	0.000	0.000	0.000
49	J	54	LEU	0	0.002	0.022	13.967	0.001	0.001	0.000	0.000	0.000	0.000
50	J	55	VAL	0	-0.015	-0.013	12.388	0.012	0.012	0.000	0.000	0.000	0.000
51	J	56	GLU	-1	-0.817	-0.904	15.342	0.010	0.010	0.000	0.000	0.000	0.000
52	J	57	PRO	0	-0.075	-0.019	17.775	0.009	0.009	0.000	0.000	0.000	0.000
53	J	58	GLU	-1	-0.734	-0.808	21.272	0.096	0.096	0.000	0.000	0.000	0.000
54	J	59	ARG	1	0.871	0.924	23.313	-0.075	-0.075	0.000	0.000	0.000	0.000
55	J	60	VAL	0	0.002	-0.004	24.639	0.011	0.011	0.000	0.000	0.000	0.000
56	J	61	ILE	0	-0.006	0.023	27.422	-0.009	-0.009	0.000	0.000	0.000	0.000
57	J	62	GLN	0	0.047	0.014	30.526	0.009	0.009	0.000	0.000	0.000	0.000
58	J	63	PHE	0	-0.022	-0.009	32.379	-0.006	-0.006	0.000	0.000	0.000	0.000
59	J	64	ARG	1	0.964	0.983	36.169	-0.010	-0.010	0.000	0.000	0.000	0.000
60	J	65	VAL	0	0.015	0.019	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
61	J	66	VAL	0	-0.018	-0.017	41.646	-0.001	-0.001	0.000	0.000	0.000	0.000
62	J	67	TRP	0	-0.006	-0.017	44.106	0.001	0.001	0.000	0.000	0.000	0.000
63	J	68	VAL	0	0.035	0.026	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
64	J	69	ASP	-1	-0.749	-0.843	49.793	0.024	0.024	0.000	0.000	0.000	0.000
65	J	70	ASP	-1	-0.747	-0.855	51.605	0.026	0.026	0.000	0.000	0.000	0.000
66	J	71	ARG	1	0.750	0.874	50.586	-0.024	-0.024	0.000	0.000	0.000	0.000
67	J	72	ASN	0	-0.037	-0.017	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	73	GLN	0	-0.010	0.008	50.387	-0.002	-0.002	0.000	0.000	0.000	0.000
69	J	74	VAL	0	-0.008	-0.013	48.650	0.002	0.002	0.000	0.000	0.000	0.000
70	J	75	GLN	0	-0.024	-0.014	45.895	-0.001	-0.001	0.000	0.000	0.000	0.000
71	J	76	VAL	0	-0.028	-0.032	41.306	-0.001	-0.001	0.000	0.000	0.000	0.000
72	J	77	ASN	0	-0.009	0.001	39.555	-0.001	-0.001	0.000	0.000	0.000	0.000
73	J	78	ARG	1	0.900	0.954	31.685	-0.024	-0.024	0.000	0.000	0.000	0.000
74	J	79	ALA	0	0.001	0.013	35.016	0.005	0.005	0.000	0.000	0.000	0.000
75	J	80	TRP	0	0.011	-0.010	29.669	-0.003	-0.003	0.000	0.000	0.000	0.000
76	J	81	ARG	1	0.746	0.818	30.980	-0.083	-0.083	0.000	0.000	0.000	0.000
77	J	82	VAL	0	0.003	0.013	24.285	-0.008	-0.008	0.000	0.000	0.000	0.000
78	J	83	GLN	0	-0.051	-0.025	27.255	0.007	0.007	0.000	0.000	0.000	0.000
79	J	84	PHE	0	0.029	0.000	18.675	-0.009	-0.009	0.000	0.000	0.000	0.000
80	J	85	SER	0	-0.024	-0.032	21.626	0.006	0.006	0.000	0.000	0.000	0.000
81	J	86	SER	0	-0.002	-0.041	23.753	0.000	0.000	0.000	0.000	0.000	0.000
82	J	87	ALA	0	-0.007	0.014	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
83	J	88	ILE	0	0.017	0.009	23.601	0.001	0.001	0.000	0.000	0.000	0.000
84	J	89	GLY	0	0.001	0.005	27.171	-0.006	-0.006	0.000	0.000	0.000	0.000
85	J	90	PRO	0	-0.021	0.003	29.241	0.001	0.001	0.000	0.000	0.000	0.000
86	J	91	TYR	0	-0.030	-0.030	25.802	0.002	0.002	0.000	0.000	0.000	0.000
87	J	92	LYS	1	0.851	0.919	28.751	-0.110	-0.110	0.000	0.000	0.000	0.000
88	J	93	GLY	0	0.085	0.034	28.864	0.013	0.013	0.000	0.000	0.000	0.000
89	J	94	GLY	0	-0.031	-0.016	30.742	-0.010	-0.010	0.000	0.000	0.000	0.000
90	J	95	MET	0	-0.043	0.008	32.155	0.002	0.002	0.000	0.000	0.000	0.000
91	J	96	ARG	1	0.874	0.906	30.419	-0.114	-0.114	0.000	0.000	0.000	0.000
92	J	97	PHE	0	-0.059	-0.022	34.528	-0.004	-0.004	0.000	0.000	0.000	0.000
93	J	98	HIS	0	0.116	0.052	34.692	0.000	0.000	0.000	0.000	0.000	0.000
94	J	99	PRO	0	-0.001	0.014	34.984	0.002	0.002	0.000	0.000	0.000	0.000
95	J	100	SER	0	-0.014	-0.015	31.118	0.000	0.000	0.000	0.000	0.000	0.000
96	J	101	VAL	0	-0.077	-0.033	30.485	0.005	0.005	0.000	0.000	0.000	0.000
97	J	102	ASN	0	0.000	-0.010	26.308	-0.010	-0.010	0.000	0.000	0.000	0.000
98	J	103	LEU	0	0.012	-0.006	24.562	0.009	0.009	0.000	0.000	0.000	0.000
99	J	104	SER	0	0.037	0.010	22.215	0.014	0.014	0.000	0.000	0.000	0.000
100	J	105	ILE	0	-0.011	-0.004	23.143	0.019	0.019	0.000	0.000	0.000	0.000
101	J	106	LEU	0	-0.051	-0.020	25.441	0.011	0.011	0.000	0.000	0.000	0.000
102	J	107	LYS	1	0.837	0.927	18.495	-0.083	-0.083	0.000	0.000	0.000	0.000
103	J	108	PHE	0	0.038	0.012	20.733	0.014	0.014	0.000	0.000	0.000	0.000
104	J	109	LEU	0	-0.008	-0.003	21.792	0.014	0.014	0.000	0.000	0.000	0.000
105	J	110	GLY	0	-0.004	0.003	24.592	0.003	0.003	0.000	0.000	0.000	0.000
106	J	111	PHE	0	0.012	0.031	14.781	0.003	0.003	0.000	0.000	0.000	0.000
107	J	112	GLU	-1	-0.883	-0.950	21.041	0.234	0.234	0.000	0.000	0.000	0.000
108	J	113	GLN	0	-0.023	-0.028	22.395	-0.012	-0.012	0.000	0.000	0.000	0.000
109	J	114	THR	0	0.013	-0.004	21.378	-0.010	-0.010	0.000	0.000	0.000	0.000
110	J	115	PHE	0	0.017	0.007	16.596	0.003	0.003	0.000	0.000	0.000	0.000
111	J	116	LYS	1	0.805	0.912	22.178	-0.193	-0.193	0.000	0.000	0.000	0.000
112	J	117	ASN	0	-0.058	-0.053	25.433	-0.009	-0.009	0.000	0.000	0.000	0.000
113	J	118	ALA	0	0.023	0.033	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
114	J	119	LEU	0	-0.017	-0.009	23.832	-0.004	-0.004	0.000	0.000	0.000	0.000
115	J	120	THR	0	-0.053	-0.042	25.894	-0.013	-0.013	0.000	0.000	0.000	0.000
116	J	121	THR	0	-0.054	-0.025	28.471	-0.014	-0.014	0.000	0.000	0.000	0.000
117	J	122	LEU	0	-0.020	-0.001	29.887	-0.011	-0.011	0.000	0.000	0.000	0.000
118	J	123	PRO	0	0.013	0.014	30.259	0.008	0.008	0.000	0.000	0.000	0.000
119	J	124	MET	0	-0.076	-0.045	29.863	-0.015	-0.015	0.000	0.000	0.000	0.000
120	J	125	GLY	0	0.066	0.057	26.516	0.012	0.012	0.000	0.000	0.000	0.000
121	J	126	GLY	0	-0.002	-0.020	25.193	0.007	0.007	0.000	0.000	0.000	0.000
122	J	127	GLY	0	-0.019	-0.011	26.001	-0.008	-0.008	0.000	0.000	0.000	0.000
123	J	128	LYS	1	0.825	0.930	27.040	-0.117	-0.117	0.000	0.000	0.000	0.000
124	J	129	GLY	0	0.045	0.007	28.976	-0.008	-0.008	0.000	0.000	0.000	0.000
125	J	130	GLY	0	0.006	0.001	31.579	0.006	0.006	0.000	0.000	0.000	0.000
126	J	131	SER	0	-0.063	-0.051	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
127	J	132	ASP	-1	-0.768	-0.865	34.983	0.041	0.041	0.000	0.000	0.000	0.000
128	J	133	PHE	0	0.008	0.002	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	134	ASP	-1	-0.764	-0.873	38.967	0.054	0.054	0.000	0.000	0.000	0.000
130	J	135	PRO	0	0.010	0.003	40.552	-0.003	-0.003	0.000	0.000	0.000	0.000
131	J	136	LYS	1	0.834	0.910	40.016	-0.053	-0.053	0.000	0.000	0.000	0.000
132	J	137	GLY	0	-0.010	-0.021	44.770	-0.002	-0.002	0.000	0.000	0.000	0.000
133	J	138	LYS	1	0.833	0.945	44.749	-0.041	-0.041	0.000	0.000	0.000	0.000
134	J	139	SER	0	-0.020	-0.041	48.748	0.002	0.002	0.000	0.000	0.000	0.000
135	J	140	GLU	-1	-0.832	-0.914	50.182	0.041	0.041	0.000	0.000	0.000	0.000
136	J	141	GLY	0	0.018	0.015	50.937	0.000	0.000	0.000	0.000	0.000	0.000
137	J	142	GLU	-1	-0.776	-0.896	49.012	0.029	0.029	0.000	0.000	0.000	0.000
138	J	143	VAL	0	0.010	0.007	45.024	0.000	0.000	0.000	0.000	0.000	0.000
139	J	144	MET	0	-0.011	0.011	46.627	0.001	0.001	0.000	0.000	0.000	0.000
140	J	145	ARG	1	0.739	0.845	48.455	-0.026	-0.026	0.000	0.000	0.000	0.000
141	J	146	PHE	0	0.030	0.017	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
142	J	147	CYS	0	-0.029	-0.017	43.287	0.002	0.002	0.000	0.000	0.000	0.000
143	J	148	GLN	0	-0.033	-0.026	43.901	0.000	0.000	0.000	0.000	0.000	0.000
144	J	149	ALA	0	0.039	0.022	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
145	J	150	LEU	0	-0.024	-0.002	38.025	-0.001	-0.001	0.000	0.000	0.000	0.000
146	J	151	MET	0	-0.022	-0.005	40.817	0.002	0.002	0.000	0.000	0.000	0.000
147	J	152	THR	0	-0.060	-0.041	42.576	-0.001	-0.001	0.000	0.000	0.000	0.000
148	J	153	GLU	-1	-0.837	-0.893	38.105	0.022	0.022	0.000	0.000	0.000	0.000
149	J	154	LEU	0	0.006	-0.019	35.235	0.001	0.001	0.000	0.000	0.000	0.000
150	J	155	TYR	0	0.022	-0.018	38.224	0.002	0.002	0.000	0.000	0.000	0.000
151	J	156	ARG	1	0.830	0.920	38.596	-0.023	-0.023	0.000	0.000	0.000	0.000
152	J	157	HIS	0	-0.051	-0.026	34.303	0.001	0.001	0.000	0.000	0.000	0.000
153	J	158	LEU	0	-0.029	-0.011	34.746	0.006	0.006	0.000	0.000	0.000	0.000
154	J	159	GLY	0	0.021	-0.004	36.888	-0.005	-0.005	0.000	0.000	0.000	0.000
155	J	160	ALA	0	-0.046	-0.022	36.779	0.004	0.004	0.000	0.000	0.000	0.000
156	J	161	ASP	-1	-0.868	-0.924	36.151	0.068	0.068	0.000	0.000	0.000	0.000
157	J	162	THR	0	-0.079	-0.046	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
158	J	163	ASP	-1	-0.743	-0.838	32.211	0.089	0.089	0.000	0.000	0.000	0.000
159	J	164	VAL	0	0.035	0.032	33.460	-0.006	-0.006	0.000	0.000	0.000	0.000
160	J	165	PRO	0	0.007	0.011	34.208	0.008	0.008	0.000	0.000	0.000	0.000
161	J	166	ALA	0	-0.006	0.004	34.921	-0.001	-0.001	0.000	0.000	0.000	0.000
162	J	167	GLY	0	0.056	0.014	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
163	J	168	ASP	-1	-0.783	-0.856	31.939	0.121	0.121	0.000	0.000	0.000	0.000
164	J	169	ILE	0	0.015	0.002	33.320	-0.007	-0.007	0.000	0.000	0.000	0.000
165	J	170	GLY	0	0.012	0.005	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
166	J	171	VAL	0	-0.057	-0.025	37.916	-0.005	-0.005	0.000	0.000	0.000	0.000
167	J	172	GLY	0	0.088	0.043	39.510	0.005	0.005	0.000	0.000	0.000	0.000
168	J	173	GLY	0	0.008	-0.012	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
169	J	174	ARG	1	0.816	0.891	44.667	-0.048	-0.048	0.000	0.000	0.000	0.000
170	J	175	GLU	-1	-0.743	-0.861	42.314	0.053	0.053	0.000	0.000	0.000	0.000
171	J	176	VAL	0	0.003	-0.002	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
172	J	177	GLY	0	0.009	0.006	42.771	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	178	PHE	0	-0.003	-0.018	45.738	-0.002	-0.002	0.000	0.000	0.000	0.000
174	J	179	MET	0	-0.017	-0.004	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
175	J	180	ALA	0	0.038	0.019	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
176	J	181	GLY	0	-0.028	-0.013	44.456	-0.002	-0.002	0.000	0.000	0.000	0.000
177	J	182	MET	0	-0.010	-0.009	45.788	-0.003	-0.003	0.000	0.000	0.000	0.000
178	J	183	MET	0	0.016	0.030	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
179	J	184	LYS	1	0.929	0.991	44.630	-0.046	-0.046	0.000	0.000	0.000	0.000
180	J	185	LYS	1	0.918	0.959	47.502	-0.029	-0.029	0.000	0.000	0.000	0.000
181	J	186	LEU	0	-0.020	-0.014	45.163	-0.002	-0.002	0.000	0.000	0.000	0.000
182	J	187	SER	0	-0.037	-0.036	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
183	J	188	ASN	0	-0.036	-0.006	46.583	-0.001	-0.001	0.000	0.000	0.000	0.000
184	J	189	ASN	0	0.018	0.010	45.113	0.001	0.001	0.000	0.000	0.000	0.000
185	J	190	THR	0	-0.014	-0.025	47.272	0.001	0.001	0.000	0.000	0.000	0.000
186	J	191	ALA	0	0.011	0.022	43.075	0.002	0.002	0.000	0.000	0.000	0.000
187	J	192	CYS	0	-0.011	0.011	40.081	0.000	0.000	0.000	0.000	0.000	0.000
188	J	193	VAL	0	-0.009	0.002	38.930	0.004	0.004	0.000	0.000	0.000	0.000
189	J	194	PHE	0	0.065	0.020	38.612	0.002	0.002	0.000	0.000	0.000	0.000
190	J	195	THR	0	-0.051	-0.025	37.213	0.002	0.002	0.000	0.000	0.000	0.000
191	J	196	GLY	0	0.016	-0.007	39.427	0.001	0.001	0.000	0.000	0.000	0.000
192	J	197	LYS	1	0.755	0.892	41.175	-0.069	-0.069	0.000	0.000	0.000	0.000
193	J	198	GLY	0	0.065	0.033	44.621	0.002	0.002	0.000	0.000	0.000	0.000
194	J	199	LEU	0	0.035	0.015	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
195	J	200	SER	0	0.001	-0.001	49.863	0.000	0.000	0.000	0.000	0.000	0.000
196	J	201	PHE	0	-0.045	-0.025	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
197	J	202	GLY	0	0.058	0.034	46.990	0.001	0.001	0.000	0.000	0.000	0.000
198	J	203	GLY	0	-0.055	-0.008	44.909	0.003	0.003	0.000	0.000	0.000	0.000
199	J	204	SER	0	-0.020	-0.032	42.996	-0.002	-0.002	0.000	0.000	0.000	0.000
200	J	205	LEU	0	0.019	0.002	45.039	0.000	0.000	0.000	0.000	0.000	0.000
201	J	206	ILE	0	0.015	0.021	41.655	0.003	0.003	0.000	0.000	0.000	0.000
202	J	207	ARG	1	0.884	0.947	40.159	-0.072	-0.072	0.000	0.000	0.000	0.000
203	J	208	PRO	0	-0.063	-0.031	40.747	0.004	0.004	0.000	0.000	0.000	0.000
204	J	209	GLU	-1	-0.742	-0.879	41.517	0.080	0.080	0.000	0.000	0.000	0.000
205	J	210	ALA	0	-0.031	-0.007	37.993	0.005	0.005	0.000	0.000	0.000	0.000
206	J	211	THR	0	-0.044	-0.026	34.292	0.006	0.006	0.000	0.000	0.000	0.000
207	J	212	GLY	0	0.046	0.028	36.039	0.006	0.006	0.000	0.000	0.000	0.000
208	J	213	TYR	0	-0.045	-0.059	38.631	0.002	0.002	0.000	0.000	0.000	0.000
209	J	214	GLY	0	-0.013	-0.015	35.728	0.002	0.002	0.000	0.000	0.000	0.000
210	J	215	LEU	0	0.031	0.020	32.907	0.005	0.005	0.000	0.000	0.000	0.000
211	J	216	VAL	0	-0.004	0.018	34.932	0.006	0.006	0.000	0.000	0.000	0.000
212	J	217	TYR	0	-0.015	-0.051	36.694	0.002	0.002	0.000	0.000	0.000	0.000
213	J	218	PHE	0	0.004	-0.004	27.393	0.004	0.004	0.000	0.000	0.000	0.000
214	J	219	THR	0	-0.010	-0.025	33.091	0.008	0.008	0.000	0.000	0.000	0.000
215	J	220	GLU	-1	-0.845	-0.921	34.300	0.110	0.110	0.000	0.000	0.000	0.000
216	J	221	ALA	0	-0.051	-0.023	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
217	J	222	MET	0	-0.011	0.009	29.839	0.006	0.006	0.000	0.000	0.000	0.000
218	J	223	LEU	0	0.011	0.013	32.460	0.003	0.003	0.000	0.000	0.000	0.000
219	J	224	LYS	1	0.977	0.999	35.440	-0.108	-0.108	0.000	0.000	0.000	0.000
220	J	225	ARG	1	0.830	0.909	27.867	-0.200	-0.200	0.000	0.000	0.000	0.000
221	J	226	HIS	0	-0.038	-0.034	29.675	0.013	0.013	0.000	0.000	0.000	0.000
222	J	227	GLY	0	-0.011	0.009	34.525	-0.003	-0.003	0.000	0.000	0.000	0.000
223	J	228	MET	0	-0.054	-0.025	34.835	-0.007	-0.007	0.000	0.000	0.000	0.000
224	J	229	GLY	0	0.042	0.008	39.285	0.002	0.002	0.000	0.000	0.000	0.000
225	J	230	PHE	0	-0.018	-0.034	37.615	0.000	0.000	0.000	0.000	0.000	0.000
226	J	231	GLU	-1	-0.960	-0.961	41.731	0.074	0.074	0.000	0.000	0.000	0.000
227	J	232	GLY	0	-0.041	-0.023	45.198	0.001	0.001	0.000	0.000	0.000	0.000
228	J	233	MET	0	-0.056	-0.012	41.047	0.001	0.001	0.000	0.000	0.000	0.000
229	J	234	ARG	1	0.748	0.849	43.034	-0.082	-0.082	0.000	0.000	0.000	0.000
230	J	235	VAL	0	0.009	-0.006	39.328	0.005	0.005	0.000	0.000	0.000	0.000
231	J	236	SER	0	0.033	0.024	38.730	-0.004	-0.004	0.000	0.000	0.000	0.000
232	J	237	VAL	0	-0.011	-0.013	38.722	0.006	0.006	0.000	0.000	0.000	0.000
233	J	238	SER	0	-0.006	-0.019	36.110	-0.005	-0.005	0.000	0.000	0.000	0.000
234	J	239	GLY	0	0.006	-0.009	38.978	0.002	0.002	0.000	0.000	0.000	0.000
235	J	240	SER	0	0.031	-0.027	40.391	-0.003	-0.003	0.000	0.000	0.000	0.000
236	J	241	GLY	0	0.003	0.012	41.690	-0.004	-0.004	0.000	0.000	0.000	0.000
237	J	242	ASN	0	-0.089	-0.075	39.242	0.007	0.007	0.000	0.000	0.000	0.000
238	J	243	VAL	0	0.036	0.028	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
239	J	244	ALA	0	0.083	0.044	38.617	0.001	0.001	0.000	0.000	0.000	0.000
240	J	245	GLN	0	0.002	0.007	40.345	-0.003	-0.003	0.000	0.000	0.000	0.000
241	J	246	TYR	0	-0.006	-0.012	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
242	J	247	ALA	0	0.016	0.025	38.671	0.001	0.001	0.000	0.000	0.000	0.000
243	J	248	ILE	0	0.011	0.004	40.636	0.000	0.000	0.000	0.000	0.000	0.000
244	J	249	GLU	-1	-0.890	-0.933	43.745	0.071	0.071	0.000	0.000	0.000	0.000
245	J	250	LYS	1	0.810	0.903	41.538	-0.087	-0.087	0.000	0.000	0.000	0.000
246	J	251	ALA	0	0.041	0.015	41.387	0.000	0.000	0.000	0.000	0.000	0.000
247	J	252	MET	0	-0.068	-0.013	43.162	-0.003	-0.003	0.000	0.000	0.000	0.000
248	J	253	GLU	-1	-0.950	-0.960	45.872	0.078	0.078	0.000	0.000	0.000	0.000
249	J	254	PHE	0	-0.035	-0.018	42.219	-0.001	-0.001	0.000	0.000	0.000	0.000
250	J	255	GLY	0	0.041	0.026	45.399	0.001	0.001	0.000	0.000	0.000	0.000
251	J	256	ALA	0	-0.006	0.013	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
252	J	257	ARG	1	0.832	0.910	45.438	-0.071	-0.071	0.000	0.000	0.000	0.000
253	J	258	VAL	0	0.017	0.010	43.047	0.002	0.002	0.000	0.000	0.000	0.000
254	J	259	ILE	0	-0.021	-0.003	44.431	-0.005	-0.005	0.000	0.000	0.000	0.000
255	J	260	THR	0	-0.017	-0.017	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
256	J	261	ALA	0	0.011	0.020	42.979	0.002	0.002	0.000	0.000	0.000	0.000
257	J	262	SER	0	0.041	0.022	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
258	J	263	ASP	-1	-0.748	-0.843	42.271	0.065	0.065	0.000	0.000	0.000	0.000
259	J	264	SER	0	-0.003	-0.005	40.963	0.000	0.000	0.000	0.000	0.000	0.000
260	J	265	SER	0	-0.019	-0.023	42.204	-0.003	-0.003	0.000	0.000	0.000	0.000
261	J	266	GLY	0	0.034	0.030	44.002	-0.003	-0.003	0.000	0.000	0.000	0.000
262	J	267	THR	0	-0.019	-0.038	42.544	0.003	0.003	0.000	0.000	0.000	0.000
263	J	268	VAL	0	-0.059	-0.017	44.866	-0.003	-0.003	0.000	0.000	0.000	0.000
264	J	269	VAL	0	0.016	-0.009	45.709	0.004	0.004	0.000	0.000	0.000	0.000
265	J	270	ASP	-1	-0.772	-0.867	48.043	0.057	0.057	0.000	0.000	0.000	0.000
266	J	271	GLU	-1	-0.778	-0.888	48.330	0.071	0.071	0.000	0.000	0.000	0.000
267	J	272	SER	0	-0.089	-0.048	50.179	0.000	0.000	0.000	0.000	0.000	0.000
268	J	273	GLY	0	0.035	0.028	49.393	0.000	0.000	0.000	0.000	0.000	0.000
269	J	274	PHE	0	-0.014	-0.006	46.909	-0.003	-0.003	0.000	0.000	0.000	0.000
270	J	275	THR	0	0.025	-0.027	49.987	0.000	0.000	0.000	0.000	0.000	0.000
271	J	276	LYS	1	1.003	0.991	51.023	-0.063	-0.063	0.000	0.000	0.000	0.000
272	J	277	GLU	-1	-0.847	-0.909	52.722	0.055	0.055	0.000	0.000	0.000	0.000
273	J	278	LYS	1	0.795	0.888	52.183	-0.060	-0.060	0.000	0.000	0.000	0.000
274	J	279	LEU	0	-0.006	0.007	46.580	0.000	0.000	0.000	0.000	0.000	0.000
275	J	280	ALA	0	0.006	-0.004	50.426	0.000	0.000	0.000	0.000	0.000	0.000
276	J	281	ARG	1	0.770	0.838	52.661	-0.047	-0.047	0.000	0.000	0.000	0.000
277	J	282	LEU	0	-0.005	0.000	46.609	-0.001	-0.001	0.000	0.000	0.000	0.000
278	J	283	ILE	0	-0.020	-0.020	47.086	0.000	0.000	0.000	0.000	0.000	0.000
279	J	284	GLU	-1	-0.881	-0.897	49.556	0.046	0.046	0.000	0.000	0.000	0.000
280	J	285	ILE	0	-0.019	-0.012	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
281	J	286	LYS	1	0.727	0.869	45.865	-0.064	-0.064	0.000	0.000	0.000	0.000
282	J	287	SER	0	-0.038	-0.022	48.425	0.002	0.002	0.000	0.000	0.000	0.000
283	J	288	SER	0	-0.092	-0.047	50.547	-0.003	-0.003	0.000	0.000	0.000	0.000
284	J	289	ARG	1	0.900	0.948	51.100	-0.039	-0.039	0.000	0.000	0.000	0.000
285	J	290	ASP	-1	-0.908	-0.974	50.577	0.044	0.044	0.000	0.000	0.000	0.000
286	J	291	GLY	0	0.026	0.045	51.636	0.000	0.000	0.000	0.000	0.000	0.000
287	J	292	ARG	1	0.870	0.924	47.439	-0.051	-0.051	0.000	0.000	0.000	0.000
288	J	293	VAL	0	0.009	-0.004	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
289	J	294	ALA	0	0.033	0.025	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
290	J	295	ASP	-1	-0.859	-0.943	51.121	0.046	0.046	0.000	0.000	0.000	0.000
291	J	296	TYR	0	0.040	0.021	50.372	-0.001	-0.001	0.000	0.000	0.000	0.000
292	J	297	ALA	0	0.020	0.004	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
293	J	298	LYS	1	0.884	0.943	53.120	-0.045	-0.045	0.000	0.000	0.000	0.000
294	J	299	GLU	-1	-0.830	-0.873	56.329	0.044	0.044	0.000	0.000	0.000	0.000
295	J	300	PHE	0	-0.016	-0.021	55.012	-0.001	-0.001	0.000	0.000	0.000	0.000
296	J	301	GLY	0	-0.025	0.007	57.138	0.000	0.000	0.000	0.000	0.000	0.000
297	J	302	LEU	0	-0.072	-0.022	51.755	0.001	0.001	0.000	0.000	0.000	0.000
298	J	303	VAL	0	0.022	0.011	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
299	J	304	TYR	0	0.005	-0.013	47.813	0.003	0.003	0.000	0.000	0.000	0.000
300	J	305	LEU	0	-0.017	-0.004	45.105	-0.002	-0.002	0.000	0.000	0.000	0.000
301	J	306	GLU	-1	-0.925	-0.968	45.845	0.054	0.054	0.000	0.000	0.000	0.000
302	J	307	GLY	0	0.006	-0.009	43.689	0.000	0.000	0.000	0.000	0.000	0.000
303	J	308	GLN	0	-0.057	-0.014	41.778	0.006	0.006	0.000	0.000	0.000	0.000
304	J	309	GLN	0	-0.032	-0.014	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
305	J	310	PRO	0	-0.007	-0.019	38.585	-0.002	-0.002	0.000	0.000	0.000	0.000
306	J	311	TRP	0	-0.038	-0.025	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
307	J	312	SER	0	0.070	0.054	37.901	0.002	0.002	0.000	0.000	0.000	0.000
308	J	313	VAL	0	-0.055	-0.026	40.659	-0.004	-0.004	0.000	0.000	0.000	0.000
309	J	314	PRO	0	0.033	0.011	40.938	0.005	0.005	0.000	0.000	0.000	0.000
310	J	315	VAL	0	-0.052	-0.021	38.379	-0.005	-0.005	0.000	0.000	0.000	0.000
311	J	316	ASP	-1	-0.763	-0.870	39.061	0.100	0.100	0.000	0.000	0.000	0.000
312	J	317	ILE	0	-0.014	-0.006	35.992	0.008	0.008	0.000	0.000	0.000	0.000
313	J	318	ALA	0	0.036	0.026	34.572	-0.007	-0.007	0.000	0.000	0.000	0.000
314	J	319	LEU	0	-0.004	-0.007	34.233	0.010	0.010	0.000	0.000	0.000	0.000
315	J	320	PRO	0	0.042	0.034	31.456	-0.008	-0.008	0.000	0.000	0.000	0.000
316	J	321	CYS	0	-0.078	-0.048	33.347	0.008	0.008	0.000	0.000	0.000	0.000
317	J	322	ALA	0	-0.044	-0.015	35.127	-0.007	-0.007	0.000	0.000	0.000	0.000
318	J	323	THR	0	-0.081	-0.058	33.288	-0.002	-0.002	0.000	0.000	0.000	0.000
319	J	324	GLN	0	-0.045	-0.031	28.116	-0.002	-0.002	0.000	0.000	0.000	0.000
320	J	325	ASN	0	-0.033	-0.031	25.868	0.000	0.000	0.000	0.000	0.000	0.000
321	J	326	GLU	-1	-0.764	-0.830	28.859	0.117	0.117	0.000	0.000	0.000	0.000
322	J	327	LEU	0	0.049	0.029	29.891	-0.009	-0.009	0.000	0.000	0.000	0.000
323	J	328	ASP	-1	-0.758	-0.883	28.558	0.149	0.149	0.000	0.000	0.000	0.000
324	J	329	VAL	0	0.041	0.017	26.148	0.001	0.001	0.000	0.000	0.000	0.000
325	J	330	ASP	-1	-0.911	-0.937	28.924	0.102	0.102	0.000	0.000	0.000	0.000
326	J	331	ALA	0	0.009	-0.008	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
327	J	332	ALA	0	0.018	0.003	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
328	J	333	HIS	0	0.013	0.000	29.716	-0.005	-0.005	0.000	0.000	0.000	0.000
329	J	334	GLN	0	-0.082	-0.045	33.067	-0.008	-0.008	0.000	0.000	0.000	0.000
330	J	335	LEU	0	-0.003	-0.004	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
331	J	336	ILE	0	-0.011	-0.007	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
332	J	337	ALA	0	-0.047	-0.018	34.364	-0.004	-0.004	0.000	0.000	0.000	0.000
333	J	338	ASN	0	-0.057	-0.033	37.306	-0.009	-0.009	0.000	0.000	0.000	0.000
334	J	339	GLY	0	-0.021	0.004	37.662	-0.004	-0.004	0.000	0.000	0.000	0.000
335	J	340	VAL	0	-0.059	-0.005	33.616	0.001	0.001	0.000	0.000	0.000	0.000
336	J	341	LYS	1	0.866	0.915	34.316	-0.128	-0.128	0.000	0.000	0.000	0.000
337	J	342	ALA	0	-0.009	-0.003	32.474	0.009	0.009	0.000	0.000	0.000	0.000
338	J	343	VAL	0	0.034	0.022	30.075	-0.009	-0.009	0.000	0.000	0.000	0.000
339	J	344	ALA	0	-0.001	-0.001	30.306	0.012	0.012	0.000	0.000	0.000	0.000
340	J	345	GLU	-1	-0.745	-0.854	26.273	0.212	0.212	0.000	0.000	0.000	0.000
341	J	346	GLY	0	0.038	0.001	30.566	0.003	0.003	0.000	0.000	0.000	0.000
342	J	347	ALA	0	-0.042	-0.017	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
343	J	348	ASN	0	-0.023	-0.023	27.437	0.018	0.018	0.000	0.000	0.000	0.000
344	J	349	MET	0	0.056	0.023	22.604	-0.016	-0.016	0.000	0.000	0.000	0.000
345	J	350	PRO	0	-0.022	0.016	26.169	-0.004	-0.004	0.000	0.000	0.000	0.000
346	J	351	THR	0	-0.025	-0.031	25.903	-0.015	-0.015	0.000	0.000	0.000	0.000
347	J	352	THR	0	-0.019	-0.002	24.515	0.018	0.018	0.000	0.000	0.000	0.000
348	J	353	ILE	0	-0.001	-0.003	17.748	0.001	0.001	0.000	0.000	0.000	0.000
349	J	354	GLU	-1	-0.854	-0.929	21.370	0.227	0.227	0.000	0.000	0.000	0.000
350	J	355	ALA	0	-0.028	-0.004	22.742	-0.008	-0.008	0.000	0.000	0.000	0.000
351	J	356	THR	0	-0.039	-0.026	22.208	-0.009	-0.009	0.000	0.000	0.000	0.000
352	J	357	GLU	-1	-0.925	-0.968	17.811	0.403	0.403	0.000	0.000	0.000	0.000
353	J	358	LEU	0	-0.003	0.004	22.223	-0.009	-0.009	0.000	0.000	0.000	0.000
354	J	359	PHE	0	0.006	-0.011	25.657	-0.014	-0.014	0.000	0.000	0.000	0.000
355	J	360	GLN	0	-0.033	-0.023	21.365	0.013	0.013	0.000	0.000	0.000	0.000
356	J	361	GLN	0	-0.056	-0.036	23.010	0.003	0.003	0.000	0.000	0.000	0.000
357	J	362	ALA	0	-0.040	-0.007	25.447	-0.012	-0.012	0.000	0.000	0.000	0.000
358	J	363	GLY	0	-0.002	0.013	27.990	-0.012	-0.012	0.000	0.000	0.000	0.000
359	J	364	VAL	0	-0.065	-0.021	28.956	-0.013	-0.013	0.000	0.000	0.000	0.000
360	J	365	LEU	0	0.016	0.011	28.452	0.016	0.016	0.000	0.000	0.000	0.000
361	J	366	PHE	0	0.031	0.003	24.520	-0.004	-0.004	0.000	0.000	0.000	0.000
362	J	367	ALA	0	0.007	-0.012	26.420	0.017	0.017	0.000	0.000	0.000	0.000
363	J	368	PRO	0	0.034	0.022	23.009	-0.011	-0.011	0.000	0.000	0.000	0.000
364	J	369	GLY	0	0.033	0.010	25.639	-0.006	-0.006	0.000	0.000	0.000	0.000
365	J	370	LYS	1	0.777	0.875	20.036	-0.356	-0.356	0.000	0.000	0.000	0.000
366	J	371	ALA	0	-0.004	-0.012	24.789	0.003	0.003	0.000	0.000	0.000	0.000
367	J	372	ALA	0	0.014	0.016	26.974	-0.015	-0.015	0.000	0.000	0.000	0.000
368	J	373	ASN	0	0.016	0.011	28.907	-0.010	-0.010	0.000	0.000	0.000	0.000
369	J	374	ALA	0	0.005	-0.003	28.720	-0.009	-0.009	0.000	0.000	0.000	0.000
370	J	375	GLY	0	0.075	0.025	30.667	-0.007	-0.007	0.000	0.000	0.000	0.000
371	J	376	GLY	0	0.022	0.029	34.169	-0.008	-0.008	0.000	0.000	0.000	0.000
372	J	377	VAL	0	0.004	-0.004	29.756	-0.008	-0.008	0.000	0.000	0.000	0.000
373	J	378	ALA	0	0.078	0.058	33.038	-0.006	-0.006	0.000	0.000	0.000	0.000
374	J	379	THR	0	0.013	-0.009	34.275	-0.008	-0.008	0.000	0.000	0.000	0.000
375	J	380	SER	0	-0.112	-0.072	34.704	-0.008	-0.008	0.000	0.000	0.000	0.000
376	J	381	GLY	0	0.117	0.042	35.576	-0.006	-0.006	0.000	0.000	0.000	0.000
377	J	382	LEU	0	0.005	0.004	36.411	-0.006	-0.006	0.000	0.000	0.000	0.000
378	J	383	GLU	-1	-0.799	-0.878	39.700	0.068	0.068	0.000	0.000	0.000	0.000
379	J	384	MET	0	0.030	0.002	35.821	-0.003	-0.003	0.000	0.000	0.000	0.000
380	J	385	ALA	0	-0.003	0.010	39.619	-0.005	-0.005	0.000	0.000	0.000	0.000
381	J	386	GLN	0	-0.036	-0.032	41.155	-0.007	-0.007	0.000	0.000	0.000	0.000
382	J	387	ASN	0	-0.056	-0.053	42.998	-0.006	-0.006	0.000	0.000	0.000	0.000
383	J	388	ALA	0	-0.005	-0.002	41.583	-0.004	-0.004	0.000	0.000	0.000	0.000
384	J	389	ALA	0	-0.022	-0.014	43.726	-0.003	-0.003	0.000	0.000	0.000	0.000
385	J	390	ARG	1	0.896	0.953	46.210	-0.050	-0.050	0.000	0.000	0.000	0.000
386	J	391	LEU	0	0.003	0.011	48.097	-0.003	-0.003	0.000	0.000	0.000	0.000
387	J	392	GLY	0	0.010	0.013	48.048	0.003	0.003	0.000	0.000	0.000	0.000
388	J	393	TRP	0	-0.018	-0.031	42.148	-0.001	-0.001	0.000	0.000	0.000	0.000
389	J	394	LYS	1	0.880	0.923	48.797	-0.057	-0.057	0.000	0.000	0.000	0.000
390	J	395	ALA	0	0.091	0.032	47.708	0.002	0.002	0.000	0.000	0.000	0.000
391	J	396	GLU	-1	-0.713	-0.847	46.669	0.065	0.065	0.000	0.000	0.000	0.000
392	J	397	LYS	1	0.852	0.948	46.044	-0.065	-0.065	0.000	0.000	0.000	0.000
393	J	398	VAL	0	-0.030	-0.018	42.311	0.003	0.003	0.000	0.000	0.000	0.000
394	J	399	ASP	-1	-0.757	-0.858	42.162	0.094	0.094	0.000	0.000	0.000	0.000
395	J	400	ALA	0	0.034	0.029	41.940	0.005	0.005	0.000	0.000	0.000	0.000
396	J	401	ARG	1	0.899	0.951	38.704	-0.091	-0.091	0.000	0.000	0.000	0.000
397	J	402	LEU	0	0.019	0.022	36.575	0.006	0.006	0.000	0.000	0.000	0.000
398	J	403	HIS	0	0.021	0.006	37.138	0.004	0.004	0.000	0.000	0.000	0.000
399	J	404	HIS	0	-0.073	-0.042	37.376	0.004	0.004	0.000	0.000	0.000	0.000
400	J	405	ILE	0	0.046	0.027	33.089	0.006	0.006	0.000	0.000	0.000	0.000
401	J	406	MET	0	-0.060	-0.012	32.698	0.012	0.012	0.000	0.000	0.000	0.000
402	J	407	LEU	0	0.002	0.008	32.549	0.010	0.010	0.000	0.000	0.000	0.000
403	J	408	ASP	-1	-0.896	-0.944	32.000	0.145	0.145	0.000	0.000	0.000	0.000
404	J	409	ILE	0	-0.040	-0.021	27.715	0.014	0.014	0.000	0.000	0.000	0.000
405	J	410	HIS	0	0.072	0.056	27.828	0.023	0.023	0.000	0.000	0.000	0.000
406	J	411	HIS	0	-0.040	-0.022	28.411	0.006	0.006	0.000	0.000	0.000	0.000
407	J	412	ALA	0	-0.005	-0.004	25.647	0.014	0.014	0.000	0.000	0.000	0.000
408	J	413	CYS	0	-0.083	-0.046	23.854	0.030	0.030	0.000	0.000	0.000	0.000
409	J	414	VAL	0	0.004	-0.007	23.932	0.020	0.020	0.000	0.000	0.000	0.000
410	J	415	GLU	-1	-0.915	-0.937	24.383	0.248	0.248	0.000	0.000	0.000	0.000
411	J	416	HIS	0	-0.049	-0.032	19.515	0.046	0.046	0.000	0.000	0.000	0.000
412	J	417	GLY	0	0.014	0.001	19.780	0.047	0.047	0.000	0.000	0.000	0.000
413	J	418	GLY	0	-0.050	-0.020	21.523	-0.001	-0.001	0.000	0.000	0.000	0.000
414	J	419	GLU	-1	-0.946	-0.978	22.144	0.229	0.229	0.000	0.000	0.000	0.000
415	J	420	GLY	0	-0.013	0.002	24.189	-0.013	-0.013	0.000	0.000	0.000	0.000
416	J	421	GLU	-1	-0.929	-0.964	25.492	0.163	0.163	0.000	0.000	0.000	0.000
417	J	422	GLN	0	-0.050	-0.035	27.245	-0.007	-0.007	0.000	0.000	0.000	0.000
418	J	423	THR	0	-0.027	0.009	24.628	0.010	0.010	0.000	0.000	0.000	0.000
419	J	424	ASN	0	0.082	0.050	18.454	-0.024	-0.024	0.000	0.000	0.000	0.000
420	J	425	TYR	0	0.011	-0.039	21.507	0.029	0.029	0.000	0.000	0.000	0.000
421	J	426	VAL	0	0.005	0.019	18.349	0.001	0.001	0.000	0.000	0.000	0.000
422	J	427	GLN	0	-0.017	-0.018	16.368	0.034	0.034	0.000	0.000	0.000	0.000
423	J	428	GLY	0	0.034	0.022	18.099	0.022	0.022	0.000	0.000	0.000	0.000
424	J	429	ALA	0	0.036	0.004	20.908	0.000	0.000	0.000	0.000	0.000	0.000
425	J	430	ASN	0	-0.051	-0.028	16.375	-0.061	-0.061	0.000	0.000	0.000	0.000
426	J	431	ILE	0	0.031	0.018	15.274	0.008	0.008	0.000	0.000	0.000	0.000
427	J	432	ALA	0	0.033	0.025	17.624	-0.015	-0.015	0.000	0.000	0.000	0.000
428	J	433	GLY	0	-0.017	-0.008	20.777	-0.032	-0.032	0.000	0.000	0.000	0.000
429	J	434	PHE	0	-0.009	-0.018	12.950	-0.009	-0.009	0.000	0.000	0.000	0.000
430	J	435	VAL	0	0.000	0.005	17.669	-0.018	-0.018	0.000	0.000	0.000	0.000
431	J	436	LYS	1	0.941	0.982	18.977	-0.264	-0.264	0.000	0.000	0.000	0.000
432	J	437	VAL	0	0.019	0.012	19.244	-0.027	-0.027	0.000	0.000	0.000	0.000
433	J	438	ALA	0	0.011	0.003	16.245	-0.025	-0.025	0.000	0.000	0.000	0.000
434	J	439	ASP	-1	-0.791	-0.901	18.045	0.263	0.263	0.000	0.000	0.000	0.000
435	J	440	ALA	0	0.005	0.016	20.849	-0.025	-0.025	0.000	0.000	0.000	0.000
436	J	441	MET	0	-0.027	-0.014	16.563	-0.010	-0.010	0.000	0.000	0.000	0.000
437	J	442	LEU	0	-0.068	-0.023	16.278	-0.021	-0.021	0.000	0.000	0.000	0.000
438	J	443	ALA	0	-0.024	-0.015	20.145	-0.024	-0.024	0.000	0.000	0.000	0.000
439	J	444	GLN	0	-0.076	-0.041	23.459	-0.024	-0.024	0.000	0.000	0.000	0.000
440	J	445	GLY	0	0.021	0.023	22.336	-0.014	-0.014	0.000	0.000	0.000	0.000
441	J	446	VAL	0	-0.062	-0.033	19.345	0.011	0.011	0.000	0.000	0.000	0.000
442	J	447	ILE	0	0.005	0.011	21.569	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(J:6:SER)