FMO DATABASE

FMODB ID: 39MQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7807177.323894
FMO2-HF: Nuclear repulsion	7636911.20902
FMO2-HF: Total energy	-170266.114873
FMO2-MP2: Total energy	-170756.272897

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.
-10.573	-3.652	2.299	-3.685	-5.533	0.022

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 : 0.000 / q_NPA : -0.015

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	-0.783	-0.890	3.100	-1.765	0.469	0.259	-0.929	-1.564	0.005
4	J	9	SER	0	-0.041	-0.025	2.306	-8.857	-5.919	1.957	-2.087	-2.809	0.015
5	J	10	PHE	0	0.007	0.008	4.142	-0.664	-0.180	0.003	-0.164	-0.322	0.000
6	J	11	LEU	0	0.041	0.015	5.516	0.096	0.096	0.000	0.000	0.000	0.000
7	J	12	ASN	0	-0.030	-0.012	7.187	-0.280	-0.280	0.000	0.000	0.000	0.000
8	J	13	HIS	0	-0.007	-0.010	8.005	-0.050	-0.050	0.000	0.000	0.000	0.000
9	J	14	VAL	0	-0.007	-0.007	9.519	0.084	0.084	0.000	0.000	0.000	0.000
10	J	15	GLN	0	0.004	0.009	11.686	0.019	0.019	0.000	0.000	0.000	0.000
11	J	16	LYS	1	0.889	0.944	11.071	0.728	0.728	0.000	0.000	0.000	0.000
12	J	17	ARG	1	0.920	0.966	14.792	0.181	0.181	0.000	0.000	0.000	0.000
13	J	18	ASP	-1	-0.923	-0.948	16.943	-0.038	-0.038	0.000	0.000	0.000	0.000
14	J	19	PRO	0	-0.017	-0.006	17.097	0.024	0.024	0.000	0.000	0.000	0.000
15	J	20	ASN	0	-0.032	-0.031	18.152	0.015	0.015	0.000	0.000	0.000	0.000
16	J	21	GLN	0	-0.038	-0.017	19.598	0.023	0.023	0.000	0.000	0.000	0.000
17	J	22	THR	0	0.037	0.019	18.835	0.006	0.006	0.000	0.000	0.000	0.000
18	J	23	GLU	-1	-0.824	-0.916	18.560	0.076	0.076	0.000	0.000	0.000	0.000
19	J	24	PHE	0	-0.018	-0.009	16.485	0.031	0.031	0.000	0.000	0.000	0.000
20	J	25	ALA	0	0.026	0.011	14.571	0.026	0.026	0.000	0.000	0.000	0.000
21	J	26	GLN	0	-0.024	-0.002	14.330	0.039	0.039	0.000	0.000	0.000	0.000
22	J	27	ALA	0	0.045	0.027	15.865	0.050	0.050	0.000	0.000	0.000	0.000
23	J	28	VAL	0	-0.021	-0.016	11.612	0.050	0.050	0.000	0.000	0.000	0.000
24	J	29	ARG	1	0.871	0.918	8.553	-0.572	-0.572	0.000	0.000	0.000	0.000
25	J	30	GLU	-1	-0.869	-0.913	11.946	0.428	0.428	0.000	0.000	0.000	0.000
26	J	31	VAL	0	-0.012	0.006	13.523	0.048	0.048	0.000	0.000	0.000	0.000
27	J	32	MET	0	-0.018	-0.020	8.788	0.100	0.100	0.000	0.000	0.000	0.000
28	J	33	THR	0	-0.009	-0.046	9.088	0.280	0.280	0.000	0.000	0.000	0.000
29	J	34	THR	0	-0.050	-0.008	10.148	0.057	0.057	0.000	0.000	0.000	0.000
30	J	35	LEU	0	-0.029	-0.020	11.402	0.003	0.003	0.000	0.000	0.000	0.000
31	J	36	TRP	0	-0.014	-0.001	3.249	-2.697	-1.551	0.080	-0.486	-0.739	0.002
32	J	37	PRO	0	0.063	0.031	8.281	0.173	0.173	0.000	0.000	0.000	0.000
33	J	38	PHE	0	0.024	0.020	10.150	-0.073	-0.073	0.000	0.000	0.000	0.000
34	J	39	LEU	0	-0.022	-0.015	8.579	-0.097	-0.097	0.000	0.000	0.000	0.000
35	J	40	GLU	-1	-0.984	-0.997	5.203	3.108	3.108	0.000	0.000	0.000	0.000
36	J	41	GLN	0	-0.020	-0.003	9.410	-0.258	-0.258	0.000	0.000	0.000	0.000
37	J	42	ASN	0	-0.067	-0.031	12.544	-0.223	-0.223	0.000	0.000	0.000	0.000
38	J	43	PRO	0	0.012	-0.011	12.150	0.044	0.044	0.000	0.000	0.000	0.000
39	J	44	LYS	1	0.828	0.929	13.099	-0.298	-0.298	0.000	0.000	0.000	0.000
40	J	45	TYR	0	-0.016	-0.071	13.184	-0.050	-0.050	0.000	0.000	0.000	0.000
41	J	46	ARG	1	0.951	0.992	5.794	-1.324	-1.324	0.000	0.000	0.000	0.000
42	J	47	GLN	0	-0.027	-0.015	7.911	0.179	0.179	0.000	0.000	0.000	0.000
43	J	48	MET	0	0.064	0.032	4.560	0.198	0.317	0.000	-0.019	-0.099	0.000
44	J	49	SER	0	0.062	0.033	7.942	-0.036	-0.036	0.000	0.000	0.000	0.000
45	J	50	LEU	0	-0.009	0.006	11.528	-0.030	-0.030	0.000	0.000	0.000	0.000
46	J	51	LEU	0	0.047	0.008	7.036	-0.039	-0.039	0.000	0.000	0.000	0.000
47	J	52	GLU	-1	-0.945	-0.988	9.440	-0.417	-0.417	0.000	0.000	0.000	0.000
48	J	53	ARG	1	0.874	0.935	11.836	-0.100	-0.100	0.000	0.000	0.000	0.000
49	J	54	LEU	0	-0.038	-0.002	13.732	-0.004	-0.004	0.000	0.000	0.000	0.000
50	J	55	VAL	0	-0.010	-0.011	12.128	0.003	0.003	0.000	0.000	0.000	0.000
51	J	56	GLU	-1	-0.928	-0.961	15.077	-0.076	-0.076	0.000	0.000	0.000	0.000
52	J	57	PRO	0	-0.082	-0.032	17.487	0.015	0.015	0.000	0.000	0.000	0.000
53	J	58	GLU	-1	-0.735	-0.821	21.010	0.054	0.054	0.000	0.000	0.000	0.000
54	J	59	ARG	1	0.916	0.950	23.155	-0.036	-0.036	0.000	0.000	0.000	0.000
55	J	60	VAL	0	0.005	0.003	24.360	0.011	0.011	0.000	0.000	0.000	0.000
56	J	61	ILE	0	-0.004	0.015	27.137	-0.008	-0.008	0.000	0.000	0.000	0.000
57	J	62	GLN	0	0.003	-0.004	30.284	0.004	0.004	0.000	0.000	0.000	0.000
58	J	63	PHE	0	-0.027	-0.023	31.944	-0.004	-0.004	0.000	0.000	0.000	0.000
59	J	64	ARG	1	0.961	0.981	35.746	0.011	0.011	0.000	0.000	0.000	0.000
60	J	65	VAL	0	0.007	0.010	38.728	0.001	0.001	0.000	0.000	0.000	0.000
61	J	66	VAL	0	-0.020	-0.013	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
62	J	67	TRP	0	-0.013	-0.015	43.527	0.002	0.002	0.000	0.000	0.000	0.000
63	J	68	VAL	0	0.022	0.023	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
64	J	69	ASP	-1	-0.744	-0.857	49.638	0.007	0.007	0.000	0.000	0.000	0.000
65	J	70	ASP	-1	-0.770	-0.885	51.290	0.012	0.012	0.000	0.000	0.000	0.000
66	J	71	ARG	1	0.797	0.907	50.331	-0.006	-0.006	0.000	0.000	0.000	0.000
67	J	72	ASN	0	-0.039	-0.021	54.983	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	73	GLN	0	0.003	0.010	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
69	J	74	VAL	0	-0.023	-0.018	48.065	0.001	0.001	0.000	0.000	0.000	0.000
70	J	75	GLN	0	-0.045	-0.024	45.374	-0.002	-0.002	0.000	0.000	0.000	0.000
71	J	76	VAL	0	-0.018	-0.021	40.784	0.000	0.000	0.000	0.000	0.000	0.000
72	J	77	ASN	0	0.000	0.004	39.048	0.000	0.000	0.000	0.000	0.000	0.000
73	J	78	ARG	1	0.931	0.980	31.673	0.012	0.012	0.000	0.000	0.000	0.000
74	J	79	ALA	0	0.010	0.007	34.797	0.005	0.005	0.000	0.000	0.000	0.000
75	J	80	TRP	0	0.022	-0.008	29.235	-0.005	-0.005	0.000	0.000	0.000	0.000
76	J	81	ARG	1	0.732	0.820	30.633	-0.049	-0.049	0.000	0.000	0.000	0.000
77	J	82	VAL	0	-0.018	-0.013	24.159	-0.007	-0.007	0.000	0.000	0.000	0.000
78	J	83	GLN	0	-0.052	-0.035	26.875	0.005	0.005	0.000	0.000	0.000	0.000
79	J	84	PHE	0	0.008	-0.001	18.347	-0.008	-0.008	0.000	0.000	0.000	0.000
80	J	85	SER	0	0.013	0.009	21.449	0.001	0.001	0.000	0.000	0.000	0.000
81	J	86	SER	0	-0.025	-0.055	23.407	0.001	0.001	0.000	0.000	0.000	0.000
82	J	87	ALA	0	-0.027	0.003	22.354	-0.001	-0.001	0.000	0.000	0.000	0.000
83	J	88	ILE	0	0.021	0.007	23.725	0.000	0.000	0.000	0.000	0.000	0.000
84	J	89	GLY	0	0.019	0.013	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
85	J	90	PRO	0	-0.003	0.019	28.712	0.000	0.000	0.000	0.000	0.000	0.000
86	J	91	TYR	0	-0.027	-0.033	25.725	0.004	0.004	0.000	0.000	0.000	0.000
87	J	92	LYS	1	0.843	0.912	28.701	-0.081	-0.081	0.000	0.000	0.000	0.000
88	J	93	GLY	0	0.073	0.023	28.941	0.010	0.010	0.000	0.000	0.000	0.000
89	J	94	GLY	0	-0.044	-0.022	30.687	-0.008	-0.008	0.000	0.000	0.000	0.000
90	J	95	MET	0	-0.045	-0.001	31.971	0.000	0.000	0.000	0.000	0.000	0.000
91	J	96	ARG	1	0.908	0.936	30.008	-0.075	-0.075	0.000	0.000	0.000	0.000
92	J	97	PHE	0	-0.064	-0.030	34.501	-0.005	-0.005	0.000	0.000	0.000	0.000
93	J	98	HIS	0	0.095	0.040	34.378	0.001	0.001	0.000	0.000	0.000	0.000
94	J	99	PRO	0	0.017	0.021	35.168	-0.001	-0.001	0.000	0.000	0.000	0.000
95	J	100	SER	0	-0.048	-0.033	31.424	-0.002	-0.002	0.000	0.000	0.000	0.000
96	J	101	VAL	0	-0.040	-0.008	30.625	0.002	0.002	0.000	0.000	0.000	0.000
97	J	102	ASN	0	0.049	0.014	26.788	-0.003	-0.003	0.000	0.000	0.000	0.000
98	J	103	LEU	0	0.012	-0.001	24.268	0.008	0.008	0.000	0.000	0.000	0.000
99	J	104	SER	0	0.036	0.013	22.244	0.007	0.007	0.000	0.000	0.000	0.000
100	J	105	ILE	0	0.042	0.023	23.141	0.015	0.015	0.000	0.000	0.000	0.000
101	J	106	LEU	0	-0.040	-0.022	25.237	0.012	0.012	0.000	0.000	0.000	0.000
102	J	107	LYS	1	0.889	0.964	18.869	-0.023	-0.023	0.000	0.000	0.000	0.000
103	J	108	PHE	0	0.043	0.027	20.740	0.007	0.007	0.000	0.000	0.000	0.000
104	J	109	LEU	0	-0.008	-0.011	21.801	0.014	0.014	0.000	0.000	0.000	0.000
105	J	110	GLY	0	0.003	0.000	24.388	0.008	0.008	0.000	0.000	0.000	0.000
106	J	111	PHE	0	0.011	0.023	14.826	0.004	0.004	0.000	0.000	0.000	0.000
107	J	112	GLU	-1	-0.902	-0.962	20.800	0.203	0.203	0.000	0.000	0.000	0.000
108	J	113	GLN	0	-0.095	-0.063	22.234	0.002	0.002	0.000	0.000	0.000	0.000
109	J	114	THR	0	0.017	0.007	20.997	-0.008	-0.008	0.000	0.000	0.000	0.000
110	J	115	PHE	0	0.030	0.018	16.488	0.007	0.007	0.000	0.000	0.000	0.000
111	J	116	LYS	1	0.843	0.920	22.159	-0.150	-0.150	0.000	0.000	0.000	0.000
112	J	117	ASN	0	-0.029	-0.039	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
113	J	118	ALA	0	0.020	0.031	23.427	-0.005	-0.005	0.000	0.000	0.000	0.000
114	J	119	LEU	0	-0.007	-0.024	23.751	0.000	0.000	0.000	0.000	0.000	0.000
115	J	120	THR	0	-0.030	-0.007	26.254	-0.008	-0.008	0.000	0.000	0.000	0.000
116	J	121	THR	0	-0.070	-0.030	28.780	-0.010	-0.010	0.000	0.000	0.000	0.000
117	J	122	LEU	0	-0.020	-0.003	30.213	-0.009	-0.009	0.000	0.000	0.000	0.000
118	J	123	PRO	0	0.020	0.016	30.090	0.007	0.007	0.000	0.000	0.000	0.000
119	J	124	MET	0	-0.086	-0.044	29.616	-0.014	-0.014	0.000	0.000	0.000	0.000
120	J	125	GLY	0	0.060	0.049	26.288	0.012	0.012	0.000	0.000	0.000	0.000
121	J	126	GLY	0	0.001	-0.003	24.834	0.006	0.006	0.000	0.000	0.000	0.000
122	J	127	GLY	0	0.000	-0.009	25.663	-0.009	-0.009	0.000	0.000	0.000	0.000
123	J	128	LYS	1	0.845	0.941	27.111	-0.080	-0.080	0.000	0.000	0.000	0.000
124	J	129	GLY	0	0.041	0.014	28.754	-0.007	-0.007	0.000	0.000	0.000	0.000
125	J	130	GLY	0	-0.001	0.000	31.237	0.006	0.006	0.000	0.000	0.000	0.000
126	J	131	SER	0	-0.027	-0.019	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
127	J	132	ASP	-1	-0.789	-0.884	34.683	0.012	0.012	0.000	0.000	0.000	0.000
128	J	133	PHE	0	0.007	0.000	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	134	ASP	-1	-0.790	-0.895	39.048	0.029	0.029	0.000	0.000	0.000	0.000
130	J	135	PRO	0	-0.002	-0.006	40.181	-0.002	-0.002	0.000	0.000	0.000	0.000
131	J	136	LYS	1	0.869	0.933	40.092	-0.027	-0.027	0.000	0.000	0.000	0.000
132	J	137	GLY	0	-0.025	-0.023	44.665	-0.002	-0.002	0.000	0.000	0.000	0.000
133	J	138	LYS	1	0.834	0.948	44.665	-0.019	-0.019	0.000	0.000	0.000	0.000
134	J	139	SER	0	-0.009	-0.035	48.576	0.002	0.002	0.000	0.000	0.000	0.000
135	J	140	GLU	-1	-0.914	-0.979	50.077	0.025	0.025	0.000	0.000	0.000	0.000
136	J	141	GLY	0	0.019	0.007	50.550	0.000	0.000	0.000	0.000	0.000	0.000
137	J	142	GLU	-1	-0.796	-0.898	48.757	0.013	0.013	0.000	0.000	0.000	0.000
138	J	143	VAL	0	-0.004	0.002	44.944	0.000	0.000	0.000	0.000	0.000	0.000
139	J	144	MET	0	-0.013	0.008	46.160	0.001	0.001	0.000	0.000	0.000	0.000
140	J	145	ARG	1	0.806	0.889	47.743	-0.012	-0.012	0.000	0.000	0.000	0.000
141	J	146	PHE	0	0.022	0.020	39.380	-0.001	-0.001	0.000	0.000	0.000	0.000
142	J	147	CYS	0	-0.025	-0.015	42.892	0.001	0.001	0.000	0.000	0.000	0.000
143	J	148	GLN	0	-0.020	-0.021	43.481	0.001	0.001	0.000	0.000	0.000	0.000
144	J	149	ALA	0	0.044	0.022	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
145	J	150	LEU	0	-0.008	0.019	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
146	J	151	MET	0	-0.022	-0.007	40.443	0.000	0.000	0.000	0.000	0.000	0.000
147	J	152	THR	0	-0.066	-0.041	42.147	-0.001	-0.001	0.000	0.000	0.000	0.000
148	J	153	GLU	-1	-0.817	-0.953	37.774	0.001	0.001	0.000	0.000	0.000	0.000
149	J	154	LEU	0	0.002	-0.026	34.792	0.000	0.000	0.000	0.000	0.000	0.000
150	J	155	TYR	0	0.011	-0.010	37.868	0.002	0.002	0.000	0.000	0.000	0.000
151	J	156	ARG	1	0.786	0.956	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
152	J	157	HIS	0	-0.045	-0.025	33.889	0.001	0.001	0.000	0.000	0.000	0.000
153	J	158	LEU	0	-0.048	-0.019	34.534	0.004	0.004	0.000	0.000	0.000	0.000
154	J	159	GLY	0	0.031	0.003	36.627	-0.003	-0.003	0.000	0.000	0.000	0.000
155	J	160	ALA	0	-0.031	-0.021	36.681	0.003	0.003	0.000	0.000	0.000	0.000
156	J	161	ASP	-1	-0.908	-0.933	35.690	0.056	0.056	0.000	0.000	0.000	0.000
157	J	162	THR	0	-0.077	-0.039	33.042	-0.002	-0.002	0.000	0.000	0.000	0.000
158	J	163	ASP	-1	-0.735	-0.825	31.846	0.056	0.056	0.000	0.000	0.000	0.000
159	J	164	VAL	0	0.031	0.028	33.282	-0.005	-0.005	0.000	0.000	0.000	0.000
160	J	165	PRO	0	0.010	0.009	33.950	0.007	0.007	0.000	0.000	0.000	0.000
161	J	166	ALA	0	-0.004	-0.016	34.981	0.001	0.001	0.000	0.000	0.000	0.000
162	J	167	GLY	0	0.070	0.027	36.316	-0.003	-0.003	0.000	0.000	0.000	0.000
163	J	168	ASP	-1	-0.809	-0.897	32.195	0.083	0.083	0.000	0.000	0.000	0.000
164	J	169	ILE	0	0.019	0.006	33.304	-0.005	-0.005	0.000	0.000	0.000	0.000
165	J	170	GLY	0	-0.002	0.000	36.461	-0.002	-0.002	0.000	0.000	0.000	0.000
166	J	171	VAL	0	-0.065	-0.013	37.720	-0.004	-0.004	0.000	0.000	0.000	0.000
167	J	172	GLY	0	0.074	0.029	39.456	0.005	0.005	0.000	0.000	0.000	0.000
168	J	173	GLY	0	0.012	-0.010	42.136	-0.001	-0.001	0.000	0.000	0.000	0.000
169	J	174	ARG	1	0.914	0.961	44.614	-0.031	-0.031	0.000	0.000	0.000	0.000
170	J	175	GLU	-1	-0.745	-0.874	42.225	0.035	0.035	0.000	0.000	0.000	0.000
171	J	176	VAL	0	0.003	0.003	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
172	J	177	GLY	0	-0.006	-0.003	42.664	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	178	PHE	0	-0.008	-0.007	45.671	-0.002	-0.002	0.000	0.000	0.000	0.000
174	J	179	MET	0	-0.017	-0.009	38.923	-0.003	-0.003	0.000	0.000	0.000	0.000
175	J	180	ALA	0	0.030	0.018	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	181	GLY	0	-0.015	-0.007	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
177	J	182	MET	0	-0.018	-0.008	45.352	-0.002	-0.002	0.000	0.000	0.000	0.000
178	J	183	MET	0	0.044	0.040	40.906	-0.002	-0.002	0.000	0.000	0.000	0.000
179	J	184	LYS	1	0.935	0.998	44.429	-0.031	-0.031	0.000	0.000	0.000	0.000
180	J	185	LYS	1	0.918	0.953	47.182	-0.016	-0.016	0.000	0.000	0.000	0.000
181	J	186	LEU	0	-0.049	-0.028	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	187	SER	0	-0.023	-0.019	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
183	J	188	ASN	0	-0.033	-0.005	46.481	0.000	0.000	0.000	0.000	0.000	0.000
184	J	189	ASN	0	0.020	0.008	45.370	0.002	0.002	0.000	0.000	0.000	0.000
185	J	190	THR	0	-0.045	-0.039	46.698	0.001	0.001	0.000	0.000	0.000	0.000
186	J	191	ALA	0	0.009	0.025	43.171	0.002	0.002	0.000	0.000	0.000	0.000
187	J	192	CYS	0	-0.020	-0.009	39.640	0.000	0.000	0.000	0.000	0.000	0.000
188	J	193	VAL	0	0.025	0.018	38.525	0.002	0.002	0.000	0.000	0.000	0.000
189	J	194	PHE	0	0.044	0.014	38.224	0.001	0.001	0.000	0.000	0.000	0.000
190	J	195	THR	0	0.002	0.015	37.113	0.001	0.001	0.000	0.000	0.000	0.000
191	J	196	GLY	0	-0.073	-0.061	39.396	-0.001	-0.001	0.000	0.000	0.000	0.000
192	J	197	LYS	1	0.752	0.874	41.017	-0.053	-0.053	0.000	0.000	0.000	0.000
193	J	198	GLY	0	0.034	0.011	44.321	0.002	0.002	0.000	0.000	0.000	0.000
194	J	199	LEU	0	0.045	0.004	47.731	0.000	0.000	0.000	0.000	0.000	0.000
195	J	200	SER	0	-0.024	-0.002	49.692	0.000	0.000	0.000	0.000	0.000	0.000
196	J	201	PHE	0	-0.028	-0.021	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
197	J	202	GLY	0	0.032	0.019	47.231	0.000	0.000	0.000	0.000	0.000	0.000
198	J	203	GLY	0	-0.007	0.017	44.827	0.002	0.002	0.000	0.000	0.000	0.000
199	J	204	SER	0	-0.018	-0.016	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
200	J	205	LEU	0	0.005	-0.008	45.106	0.000	0.000	0.000	0.000	0.000	0.000
201	J	206	ILE	0	0.049	0.028	42.073	0.002	0.002	0.000	0.000	0.000	0.000
202	J	207	ARG	1	0.945	0.989	40.494	-0.055	-0.055	0.000	0.000	0.000	0.000
203	J	208	PRO	0	-0.092	-0.047	41.194	0.003	0.003	0.000	0.000	0.000	0.000
204	J	209	GLU	-1	-0.719	-0.865	42.131	0.065	0.065	0.000	0.000	0.000	0.000
205	J	210	ALA	0	-0.047	-0.003	38.302	0.004	0.004	0.000	0.000	0.000	0.000
206	J	211	THR	0	-0.037	-0.029	34.377	0.005	0.005	0.000	0.000	0.000	0.000
207	J	212	GLY	0	0.065	0.037	36.420	0.006	0.006	0.000	0.000	0.000	0.000
208	J	213	TYR	0	-0.035	-0.073	38.649	0.003	0.003	0.000	0.000	0.000	0.000
209	J	214	GLY	0	-0.012	-0.023	36.006	0.003	0.003	0.000	0.000	0.000	0.000
210	J	215	LEU	0	0.016	0.020	33.182	0.006	0.006	0.000	0.000	0.000	0.000
211	J	216	VAL	0	-0.003	0.002	35.234	0.006	0.006	0.000	0.000	0.000	0.000
212	J	217	TYR	0	-0.032	-0.091	37.041	0.002	0.002	0.000	0.000	0.000	0.000
213	J	218	PHE	0	-0.004	-0.003	28.014	0.005	0.005	0.000	0.000	0.000	0.000
214	J	219	THR	0	-0.003	-0.013	33.469	0.009	0.009	0.000	0.000	0.000	0.000
215	J	220	GLU	-1	-0.824	-0.905	34.502	0.103	0.103	0.000	0.000	0.000	0.000
216	J	221	ALA	0	-0.051	-0.020	33.890	0.000	0.000	0.000	0.000	0.000	0.000
217	J	222	MET	0	-0.012	0.004	30.154	0.007	0.007	0.000	0.000	0.000	0.000
218	J	223	LEU	0	0.003	-0.002	32.833	0.004	0.004	0.000	0.000	0.000	0.000
219	J	224	LYS	1	0.999	1.014	35.716	-0.105	-0.105	0.000	0.000	0.000	0.000
220	J	225	ARG	1	0.845	0.929	28.605	-0.190	-0.190	0.000	0.000	0.000	0.000
221	J	226	HIS	0	-0.038	-0.035	30.012	0.013	0.013	0.000	0.000	0.000	0.000
222	J	227	GLY	0	-0.014	0.003	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
223	J	228	MET	0	-0.059	-0.035	35.215	-0.007	-0.007	0.000	0.000	0.000	0.000
224	J	229	GLY	0	0.050	0.014	39.515	0.002	0.002	0.000	0.000	0.000	0.000
225	J	230	PHE	0	-0.020	-0.029	38.032	0.000	0.000	0.000	0.000	0.000	0.000
226	J	231	GLU	-1	-0.967	-0.969	41.955	0.068	0.068	0.000	0.000	0.000	0.000
227	J	232	GLY	0	-0.046	-0.025	45.464	0.001	0.001	0.000	0.000	0.000	0.000
228	J	233	MET	0	-0.056	-0.009	41.663	0.001	0.001	0.000	0.000	0.000	0.000
229	J	234	ARG	1	0.789	0.902	43.810	-0.073	-0.073	0.000	0.000	0.000	0.000
230	J	235	VAL	0	0.027	0.014	39.702	0.004	0.004	0.000	0.000	0.000	0.000
231	J	236	SER	0	0.023	0.019	39.251	-0.004	-0.004	0.000	0.000	0.000	0.000
232	J	237	VAL	0	-0.002	-0.003	39.035	0.005	0.005	0.000	0.000	0.000	0.000
233	J	238	SER	0	-0.020	-0.026	36.161	-0.004	-0.004	0.000	0.000	0.000	0.000
234	J	239	GLY	0	0.021	-0.005	38.883	0.002	0.002	0.000	0.000	0.000	0.000
235	J	240	SER	0	-0.005	-0.032	40.294	-0.002	-0.002	0.000	0.000	0.000	0.000
236	J	241	GLY	0	0.017	0.012	41.613	-0.004	-0.004	0.000	0.000	0.000	0.000
237	J	242	ASN	0	-0.109	-0.083	40.115	0.005	0.005	0.000	0.000	0.000	0.000
238	J	243	VAL	0	0.041	0.014	35.707	0.000	0.000	0.000	0.000	0.000	0.000
239	J	244	ALA	0	0.061	0.035	38.995	0.001	0.001	0.000	0.000	0.000	0.000
240	J	245	GLN	0	0.010	0.003	40.647	-0.002	-0.002	0.000	0.000	0.000	0.000
241	J	246	TYR	0	0.018	0.008	41.973	-0.001	-0.001	0.000	0.000	0.000	0.000
242	J	247	ALA	0	0.016	0.023	38.952	0.001	0.001	0.000	0.000	0.000	0.000
243	J	248	ILE	0	0.007	0.003	40.891	0.001	0.001	0.000	0.000	0.000	0.000
244	J	249	GLU	-1	-0.890	-0.902	44.003	0.061	0.061	0.000	0.000	0.000	0.000
245	J	250	LYS	1	0.854	0.931	41.638	-0.077	-0.077	0.000	0.000	0.000	0.000
246	J	251	ALA	0	0.040	0.012	41.713	0.000	0.000	0.000	0.000	0.000	0.000
247	J	252	MET	0	-0.083	-0.021	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
248	J	253	GLU	-1	-0.938	-0.956	46.327	0.067	0.067	0.000	0.000	0.000	0.000
249	J	254	PHE	0	-0.045	-0.031	42.360	0.000	0.000	0.000	0.000	0.000	0.000
250	J	255	GLY	0	0.055	0.040	45.812	0.001	0.001	0.000	0.000	0.000	0.000
251	J	256	ALA	0	-0.031	0.007	43.812	0.000	0.000	0.000	0.000	0.000	0.000
252	J	257	ARG	1	0.887	0.947	45.711	-0.064	-0.064	0.000	0.000	0.000	0.000
253	J	258	VAL	0	0.007	0.000	43.572	0.002	0.002	0.000	0.000	0.000	0.000
254	J	259	ILE	0	0.020	0.005	44.592	-0.004	-0.004	0.000	0.000	0.000	0.000
255	J	260	THR	0	-0.014	-0.002	42.335	-0.001	-0.001	0.000	0.000	0.000	0.000
256	J	261	ALA	0	-0.006	0.012	43.250	0.002	0.002	0.000	0.000	0.000	0.000
257	J	262	SER	0	0.054	0.025	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
258	J	263	ASP	-1	-0.811	-0.906	42.337	0.052	0.052	0.000	0.000	0.000	0.000
259	J	264	SER	0	-0.037	-0.024	40.973	0.001	0.001	0.000	0.000	0.000	0.000
260	J	265	SER	0	-0.044	-0.014	41.912	-0.002	-0.002	0.000	0.000	0.000	0.000
261	J	266	GLY	0	0.050	0.029	44.673	-0.002	-0.002	0.000	0.000	0.000	0.000
262	J	267	THR	0	-0.032	-0.067	43.052	0.003	0.003	0.000	0.000	0.000	0.000
263	J	268	VAL	0	-0.058	-0.018	45.304	-0.003	-0.003	0.000	0.000	0.000	0.000
264	J	269	VAL	0	0.013	-0.009	46.396	0.003	0.003	0.000	0.000	0.000	0.000
265	J	270	ASP	-1	-0.818	-0.938	48.564	0.049	0.049	0.000	0.000	0.000	0.000
266	J	271	GLU	-1	-0.828	-0.924	48.750	0.061	0.061	0.000	0.000	0.000	0.000
267	J	272	SER	0	-0.120	-0.057	50.539	0.000	0.000	0.000	0.000	0.000	0.000
268	J	273	GLY	0	0.003	0.001	49.481	0.001	0.001	0.000	0.000	0.000	0.000
269	J	274	PHE	0	-0.019	-0.016	46.791	-0.003	-0.003	0.000	0.000	0.000	0.000
270	J	275	THR	0	0.060	0.011	50.325	0.000	0.000	0.000	0.000	0.000	0.000
271	J	276	LYS	1	1.009	0.986	52.186	-0.052	-0.052	0.000	0.000	0.000	0.000
272	J	277	GLU	-1	-0.875	-0.939	53.172	0.046	0.046	0.000	0.000	0.000	0.000
273	J	278	LYS	1	0.863	0.956	52.764	-0.050	-0.050	0.000	0.000	0.000	0.000
274	J	279	LEU	0	0.005	0.003	46.913	0.000	0.000	0.000	0.000	0.000	0.000
275	J	280	ALA	0	-0.009	-0.010	50.827	0.000	0.000	0.000	0.000	0.000	0.000
276	J	281	ARG	1	0.787	0.855	53.186	-0.038	-0.038	0.000	0.000	0.000	0.000
277	J	282	LEU	0	0.005	0.004	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
278	J	283	ILE	0	-0.002	-0.008	47.655	0.000	0.000	0.000	0.000	0.000	0.000
279	J	284	GLU	-1	-0.877	-0.909	49.912	0.036	0.036	0.000	0.000	0.000	0.000
280	J	285	ILE	0	-0.006	-0.001	51.767	-0.002	-0.002	0.000	0.000	0.000	0.000
281	J	286	LYS	1	0.827	0.939	45.752	-0.052	-0.052	0.000	0.000	0.000	0.000
282	J	287	SER	0	-0.078	-0.022	48.997	0.000	0.000	0.000	0.000	0.000	0.000
283	J	288	SER	0	-0.085	-0.044	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
284	J	289	ARG	1	0.928	0.955	51.312	-0.026	-0.026	0.000	0.000	0.000	0.000
285	J	290	ASP	-1	-0.948	-0.982	50.560	0.032	0.032	0.000	0.000	0.000	0.000
286	J	291	GLY	0	0.045	0.055	51.948	0.000	0.000	0.000	0.000	0.000	0.000
287	J	292	ARG	1	0.882	0.909	48.738	-0.036	-0.036	0.000	0.000	0.000	0.000
288	J	293	VAL	0	0.006	-0.008	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
289	J	294	ALA	0	-0.003	-0.001	49.087	0.000	0.000	0.000	0.000	0.000	0.000
290	J	295	ASP	-1	-0.841	-0.921	51.392	0.036	0.036	0.000	0.000	0.000	0.000
291	J	296	TYR	0	0.016	-0.001	50.886	-0.001	-0.001	0.000	0.000	0.000	0.000
292	J	297	ALA	0	0.006	-0.003	51.515	0.000	0.000	0.000	0.000	0.000	0.000
293	J	298	LYS	1	0.914	0.962	53.451	-0.034	-0.034	0.000	0.000	0.000	0.000
294	J	299	GLU	-1	-0.829	-0.875	56.920	0.036	0.036	0.000	0.000	0.000	0.000
295	J	300	PHE	0	-0.026	-0.020	55.476	-0.001	-0.001	0.000	0.000	0.000	0.000
296	J	301	GLY	0	-0.028	-0.002	57.563	0.001	0.001	0.000	0.000	0.000	0.000
297	J	302	LEU	0	-0.072	-0.024	51.939	0.001	0.001	0.000	0.000	0.000	0.000
298	J	303	VAL	0	0.033	0.018	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
299	J	304	TYR	0	0.015	0.001	47.679	0.001	0.001	0.000	0.000	0.000	0.000
300	J	305	LEU	0	-0.032	-0.014	45.085	-0.002	-0.002	0.000	0.000	0.000	0.000
301	J	306	GLU	-1	-0.940	-0.981	46.369	0.040	0.040	0.000	0.000	0.000	0.000
302	J	307	GLY	0	0.011	-0.001	44.081	0.000	0.000	0.000	0.000	0.000	0.000
303	J	308	GLN	0	-0.028	-0.003	41.913	0.005	0.005	0.000	0.000	0.000	0.000
304	J	309	GLN	0	-0.031	0.016	34.880	0.000	0.000	0.000	0.000	0.000	0.000
305	J	310	PRO	0	0.016	-0.014	38.741	-0.002	-0.002	0.000	0.000	0.000	0.000
306	J	311	TRP	0	-0.022	-0.013	35.127	0.000	0.000	0.000	0.000	0.000	0.000
307	J	312	SER	0	0.022	0.036	38.416	0.002	0.002	0.000	0.000	0.000	0.000
308	J	313	VAL	0	-0.038	-0.020	40.889	-0.003	-0.003	0.000	0.000	0.000	0.000
309	J	314	PRO	0	0.017	0.005	41.025	0.004	0.004	0.000	0.000	0.000	0.000
310	J	315	VAL	0	-0.054	-0.028	38.588	-0.004	-0.004	0.000	0.000	0.000	0.000
311	J	316	ASP	-1	-0.781	-0.890	39.406	0.092	0.092	0.000	0.000	0.000	0.000
312	J	317	ILE	0	-0.008	-0.007	36.119	0.008	0.008	0.000	0.000	0.000	0.000
313	J	318	ALA	0	0.025	0.024	34.561	-0.007	-0.007	0.000	0.000	0.000	0.000
314	J	319	LEU	0	-0.020	-0.026	34.666	0.008	0.008	0.000	0.000	0.000	0.000
315	J	320	PRO	0	0.030	0.025	31.827	-0.008	-0.008	0.000	0.000	0.000	0.000
316	J	321	CYS	0	-0.058	-0.036	33.725	0.007	0.007	0.000	0.000	0.000	0.000
317	J	322	ALA	0	-0.064	-0.020	35.605	-0.006	-0.006	0.000	0.000	0.000	0.000
318	J	323	THR	0	-0.087	-0.049	33.481	-0.003	-0.003	0.000	0.000	0.000	0.000
319	J	324	GLN	0	-0.010	-0.007	28.173	0.000	0.000	0.000	0.000	0.000	0.000
320	J	325	ASN	0	-0.033	-0.024	26.158	0.002	0.002	0.000	0.000	0.000	0.000
321	J	326	GLU	-1	-0.744	-0.838	29.084	0.093	0.093	0.000	0.000	0.000	0.000
322	J	327	LEU	0	0.032	0.029	30.062	-0.007	-0.007	0.000	0.000	0.000	0.000
323	J	328	ASP	-1	-0.829	-0.928	28.564	0.120	0.120	0.000	0.000	0.000	0.000
324	J	329	VAL	0	0.040	-0.001	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
325	J	330	ASP	-1	-0.926	-0.955	29.146	0.086	0.086	0.000	0.000	0.000	0.000
326	J	331	ALA	0	0.025	0.013	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
327	J	332	ALA	0	0.011	-0.002	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
328	J	333	HIS	0	0.016	0.007	30.047	-0.002	-0.002	0.000	0.000	0.000	0.000
329	J	334	GLN	0	-0.032	-0.008	33.399	-0.003	-0.003	0.000	0.000	0.000	0.000
330	J	335	LEU	0	-0.003	-0.005	34.128	-0.003	-0.003	0.000	0.000	0.000	0.000
331	J	336	ILE	0	0.003	-0.001	30.060	-0.001	-0.001	0.000	0.000	0.000	0.000
332	J	337	ALA	0	-0.056	-0.017	34.675	-0.003	-0.003	0.000	0.000	0.000	0.000
333	J	338	ASN	0	-0.060	-0.037	37.558	-0.006	-0.006	0.000	0.000	0.000	0.000
334	J	339	GLY	0	-0.024	-0.001	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
335	J	340	VAL	0	-0.065	-0.011	33.889	0.001	0.001	0.000	0.000	0.000	0.000
336	J	341	LYS	1	0.928	0.954	35.151	-0.112	-0.112	0.000	0.000	0.000	0.000
337	J	342	ALA	0	-0.032	-0.022	32.588	0.010	0.010	0.000	0.000	0.000	0.000
338	J	343	VAL	0	0.042	0.034	30.283	-0.009	-0.009	0.000	0.000	0.000	0.000
339	J	344	ALA	0	0.004	0.001	30.513	0.012	0.012	0.000	0.000	0.000	0.000
340	J	345	GLU	-1	-0.750	-0.862	26.593	0.174	0.174	0.000	0.000	0.000	0.000
341	J	346	GLY	0	0.040	0.002	30.870	0.002	0.002	0.000	0.000	0.000	0.000
342	J	347	ALA	0	-0.041	-0.015	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
343	J	348	ASN	0	-0.073	-0.051	28.135	0.017	0.017	0.000	0.000	0.000	0.000
344	J	349	MET	0	0.062	0.017	23.495	-0.014	-0.014	0.000	0.000	0.000	0.000
345	J	350	PRO	0	-0.038	0.011	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
346	J	351	THR	0	0.008	-0.021	26.492	-0.014	-0.014	0.000	0.000	0.000	0.000
347	J	352	THR	0	-0.011	0.007	24.713	0.016	0.016	0.000	0.000	0.000	0.000
348	J	353	ILE	0	0.043	0.020	17.963	0.002	0.002	0.000	0.000	0.000	0.000
349	J	354	GLU	-1	-0.869	-0.937	21.426	0.198	0.198	0.000	0.000	0.000	0.000
350	J	355	ALA	0	-0.033	-0.011	23.255	-0.004	-0.004	0.000	0.000	0.000	0.000
351	J	356	THR	0	-0.044	-0.042	22.463	-0.005	-0.005	0.000	0.000	0.000	0.000
352	J	357	GLU	-1	-0.948	-0.972	18.286	0.350	0.350	0.000	0.000	0.000	0.000
353	J	358	LEU	0	-0.018	-0.010	22.636	-0.003	-0.003	0.000	0.000	0.000	0.000
354	J	359	PHE	0	-0.001	-0.008	26.100	-0.010	-0.010	0.000	0.000	0.000	0.000
355	J	360	GLN	0	-0.018	-0.015	21.416	0.010	0.010	0.000	0.000	0.000	0.000
356	J	361	GLN	0	-0.050	-0.023	22.609	0.017	0.017	0.000	0.000	0.000	0.000
357	J	362	ALA	0	-0.050	-0.012	25.563	-0.009	-0.009	0.000	0.000	0.000	0.000
358	J	363	GLY	0	0.033	0.033	28.050	-0.012	-0.012	0.000	0.000	0.000	0.000
359	J	364	VAL	0	-0.048	0.004	29.235	-0.010	-0.010	0.000	0.000	0.000	0.000
360	J	365	LEU	0	-0.020	-0.012	28.626	0.014	0.014	0.000	0.000	0.000	0.000
361	J	366	PHE	0	0.037	0.008	24.198	-0.006	-0.006	0.000	0.000	0.000	0.000
362	J	367	ALA	0	-0.012	-0.016	26.410	0.017	0.017	0.000	0.000	0.000	0.000
363	J	368	PRO	0	0.024	0.023	23.448	-0.010	-0.010	0.000	0.000	0.000	0.000
364	J	369	GLY	0	0.060	0.023	25.743	-0.007	-0.007	0.000	0.000	0.000	0.000
365	J	370	LYS	1	0.827	0.924	20.989	-0.278	-0.278	0.000	0.000	0.000	0.000
366	J	371	ALA	0	0.013	-0.018	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
367	J	372	ALA	0	0.015	0.014	27.017	-0.013	-0.013	0.000	0.000	0.000	0.000
368	J	373	ASN	0	0.023	0.028	29.106	-0.009	-0.009	0.000	0.000	0.000	0.000
369	J	374	ALA	0	-0.023	-0.020	29.083	-0.009	-0.009	0.000	0.000	0.000	0.000
370	J	375	GLY	0	0.045	-0.018	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
371	J	376	GLY	0	0.028	0.012	34.568	-0.006	-0.006	0.000	0.000	0.000	0.000
372	J	377	VAL	0	0.017	-0.003	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
373	J	378	ALA	0	0.077	0.058	33.147	-0.004	-0.004	0.000	0.000	0.000	0.000
374	J	379	THR	0	0.020	0.003	34.245	-0.006	-0.006	0.000	0.000	0.000	0.000
375	J	380	SER	0	-0.103	-0.054	34.243	-0.007	-0.007	0.000	0.000	0.000	0.000
376	J	381	GLY	0	0.124	0.029	35.267	-0.005	-0.005	0.000	0.000	0.000	0.000
377	J	382	LEU	0	-0.021	-0.012	36.026	-0.005	-0.005	0.000	0.000	0.000	0.000
378	J	383	GLU	-1	-0.785	-0.865	39.405	0.054	0.054	0.000	0.000	0.000	0.000
379	J	384	MET	0	0.041	0.007	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
380	J	385	ALA	0	0.001	0.013	39.245	-0.004	-0.004	0.000	0.000	0.000	0.000
381	J	386	GLN	0	-0.024	-0.022	40.777	-0.006	-0.006	0.000	0.000	0.000	0.000
382	J	387	ASN	0	-0.025	-0.022	42.849	-0.003	-0.003	0.000	0.000	0.000	0.000
383	J	388	ALA	0	0.009	0.014	41.440	-0.003	-0.003	0.000	0.000	0.000	0.000
384	J	389	ALA	0	-0.032	-0.014	43.584	-0.002	-0.002	0.000	0.000	0.000	0.000
385	J	390	ARG	1	0.900	0.954	46.101	-0.039	-0.039	0.000	0.000	0.000	0.000
386	J	391	LEU	0	-0.005	-0.003	48.048	-0.002	-0.002	0.000	0.000	0.000	0.000
387	J	392	GLY	0	-0.005	0.019	47.887	0.002	0.002	0.000	0.000	0.000	0.000
388	J	393	TRP	0	-0.035	-0.038	41.600	0.000	0.000	0.000	0.000	0.000	0.000
389	J	394	LYS	1	0.973	0.992	48.535	-0.051	-0.051	0.000	0.000	0.000	0.000
390	J	395	ALA	0	0.097	0.027	47.775	0.002	0.002	0.000	0.000	0.000	0.000
391	J	396	GLU	-1	-0.801	-0.906	46.958	0.057	0.057	0.000	0.000	0.000	0.000
392	J	397	LYS	1	0.886	0.958	45.745	-0.058	-0.058	0.000	0.000	0.000	0.000
393	J	398	VAL	0	-0.019	-0.019	42.375	0.004	0.004	0.000	0.000	0.000	0.000
394	J	399	ASP	-1	-0.793	-0.843	42.332	0.083	0.083	0.000	0.000	0.000	0.000
395	J	400	ALA	0	0.046	0.032	42.155	0.005	0.005	0.000	0.000	0.000	0.000
396	J	401	ARG	1	0.859	0.922	39.852	-0.077	-0.077	0.000	0.000	0.000	0.000
397	J	402	LEU	0	0.019	0.020	36.784	0.005	0.005	0.000	0.000	0.000	0.000
398	J	403	HIS	0	0.028	0.015	37.306	0.004	0.004	0.000	0.000	0.000	0.000
399	J	404	HIS	0	-0.032	-0.037	37.391	0.005	0.005	0.000	0.000	0.000	0.000
400	J	405	ILE	0	0.027	0.027	33.000	0.005	0.005	0.000	0.000	0.000	0.000
401	J	406	MET	0	-0.034	0.044	33.027	0.012	0.012	0.000	0.000	0.000	0.000
402	J	407	LEU	0	-0.021	-0.006	32.623	0.010	0.010	0.000	0.000	0.000	0.000
403	J	408	ASP	-1	-0.875	-0.932	31.884	0.137	0.137	0.000	0.000	0.000	0.000
404	J	409	ILE	0	-0.087	-0.041	27.822	0.014	0.014	0.000	0.000	0.000	0.000
405	J	410	HIS	0	0.043	0.033	27.990	0.022	0.022	0.000	0.000	0.000	0.000
406	J	411	HIS	0	-0.006	-0.001	28.620	0.010	0.010	0.000	0.000	0.000	0.000
407	J	412	ALA	0	0.021	0.007	25.640	0.012	0.012	0.000	0.000	0.000	0.000
408	J	413	CYS	0	-0.084	-0.037	24.015	0.026	0.026	0.000	0.000	0.000	0.000
409	J	414	VAL	0	-0.015	-0.020	24.097	0.020	0.020	0.000	0.000	0.000	0.000
410	J	415	GLU	-1	-0.974	-0.971	24.024	0.243	0.243	0.000	0.000	0.000	0.000
411	J	416	HIS	0	-0.003	0.000	19.749	0.041	0.041	0.000	0.000	0.000	0.000
412	J	417	GLY	0	0.020	0.011	20.110	0.043	0.043	0.000	0.000	0.000	0.000
413	J	418	GLY	0	-0.037	-0.013	21.626	0.002	0.002	0.000	0.000	0.000	0.000
414	J	419	GLU	-1	-0.953	-0.981	22.137	0.241	0.241	0.000	0.000	0.000	0.000
415	J	420	GLY	0	-0.014	0.004	24.276	-0.010	-0.010	0.000	0.000	0.000	0.000
416	J	421	GLU	-1	-0.957	-0.983	25.433	0.163	0.163	0.000	0.000	0.000	0.000
417	J	422	GLN	0	-0.062	-0.052	27.310	-0.003	-0.003	0.000	0.000	0.000	0.000
418	J	423	THR	0	-0.018	0.006	25.095	0.011	0.011	0.000	0.000	0.000	0.000
419	J	424	ASN	0	0.071	0.047	19.291	-0.022	-0.022	0.000	0.000	0.000	0.000
420	J	425	TYR	0	0.018	-0.037	22.179	0.019	0.019	0.000	0.000	0.000	0.000
421	J	426	VAL	0	0.015	0.019	18.493	-0.001	-0.001	0.000	0.000	0.000	0.000
422	J	427	GLN	0	-0.043	-0.048	16.944	0.035	0.035	0.000	0.000	0.000	0.000
423	J	428	GLY	0	0.033	0.020	18.498	0.018	0.018	0.000	0.000	0.000	0.000
424	J	429	ALA	0	0.025	-0.004	21.289	-0.005	-0.005	0.000	0.000	0.000	0.000
425	J	430	ASN	0	-0.081	-0.042	16.457	-0.038	-0.038	0.000	0.000	0.000	0.000
426	J	431	ILE	0	0.040	0.025	15.584	0.006	0.006	0.000	0.000	0.000	0.000
427	J	432	ALA	0	0.020	0.020	17.832	-0.013	-0.013	0.000	0.000	0.000	0.000
428	J	433	GLY	0	-0.065	-0.037	21.030	-0.022	-0.022	0.000	0.000	0.000	0.000
429	J	434	PHE	0	0.019	0.006	13.255	-0.014	-0.014	0.000	0.000	0.000	0.000
430	J	435	VAL	0	0.024	0.016	17.995	-0.017	-0.017	0.000	0.000	0.000	0.000
431	J	436	LYS	1	0.938	0.984	19.240	-0.227	-0.227	0.000	0.000	0.000	0.000
432	J	437	VAL	0	0.023	0.010	18.909	-0.022	-0.022	0.000	0.000	0.000	0.000
433	J	438	ALA	0	0.014	0.000	16.406	-0.024	-0.024	0.000	0.000	0.000	0.000
434	J	439	ASP	-1	-0.807	-0.867	18.172	0.261	0.261	0.000	0.000	0.000	0.000
435	J	440	ALA	0	0.008	0.009	20.973	-0.021	-0.021	0.000	0.000	0.000	0.000
436	J	441	MET	0	-0.043	-0.022	16.733	-0.011	-0.011	0.000	0.000	0.000	0.000
437	J	442	LEU	0	-0.073	-0.039	16.110	-0.020	-0.020	0.000	0.000	0.000	0.000
438	J	443	ALA	0	-0.017	0.000	20.046	-0.017	-0.017	0.000	0.000	0.000	0.000
439	J	444	GLN	0	-0.086	-0.053	23.370	-0.023	-0.023	0.000	0.000	0.000	0.000
440	J	445	GLY	0	0.011	0.022	22.685	-0.014	-0.014	0.000	0.000	0.000	0.000
441	J	446	VAL	0	-0.063	-0.042	19.470	0.004	0.004	0.000	0.000	0.000	0.000
442	J	447	ILE	0	-0.002	0.015	21.620	-0.013	-0.013	0.000	0.000	0.000	0.000

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