FMO DATABASE

FMODB ID: GR9V1

Calculation Name: 6Y3A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: bromide ion | potassium ion

Ligand 3-letter code: BR | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6Y3A

Chain ID: A

ChEMBL ID:

UniProt ID: A5K6T9

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6776894.530599
FMO2-HF: Nuclear repulsion	6618766.939706
FMO2-HF: Total energy	-158127.590893
FMO2-MP2: Total energy	-158589.240623

3D Structure Molmil

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(A:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-87.75	-91.514	23.945	-11.694	-8.485	-0.109

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.854

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	A	3	GLY	0	0.077	0.037	3.220	7.696	9.577	0.008	-0.901	-0.988	-0.001
4	A	4	ASN	0	-0.050	-0.037	2.683	-6.491	-4.487	0.638	-1.184	-1.458	-0.009
5	A	5	LYS	1	0.833	0.942	3.880	52.896	53.113	-0.001	-0.042	-0.174	0.000
197	A	197	SER	0	-0.056	-0.048	4.302	0.269	0.330	-0.001	-0.005	-0.054	0.000
201	A	201	GLU	-1	-0.751	-0.818	1.671	-103.598	-111.594	23.302	-9.557	-5.748	-0.099
406	A	406	GLU	-1	-0.903	-0.952	4.663	-59.119	-59.050	-0.001	-0.005	-0.063	0.000
6	A	6	LEU	0	0.018	0.025	7.043	2.621	2.621	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.040	-0.041	10.751	-0.270	-0.270	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.048	0.012	13.628	0.816	0.816	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.050	-0.024	16.252	0.638	0.638	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.823	-0.883	13.547	-19.920	-19.920	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.070	-0.034	16.677	0.299	0.299	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.972	0.975	18.746	15.668	15.668	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.035	-0.008	21.875	0.580	0.580	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.014	0.004	21.684	-0.210	-0.210	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.033	0.019	25.018	0.389	0.389	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	-0.007	28.836	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.874	0.957	24.690	12.131	12.131	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.905	0.954	27.885	10.532	10.532	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.005	22.275	-0.464	-0.464	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.001	0.013	21.616	0.338	0.338	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.001	-0.012	20.372	-0.879	-0.879	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.781	0.874	17.993	16.173	16.173	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.042	0.020	19.016	-0.922	-0.922	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.859	-0.910	19.991	-14.743	-14.743	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.056	0.014	21.897	0.271	0.271	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.004	0.002	24.147	0.960	0.960	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.006	0.000	25.938	-0.123	-0.123	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.055	-0.022	28.839	0.145	0.145	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.022	0.003	31.906	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.915	-0.965	34.778	-8.698	-8.698	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.062	-0.045	38.300	0.138	0.138	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.033	0.020	38.467	0.173	0.173	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.012	0.016	38.620	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.016	-0.004	32.467	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.945	0.978	33.257	9.606	9.606	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.883	-0.951	29.567	-10.918	-10.918	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.053	0.024	30.976	-0.250	-0.250	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.006	0.011	27.164	-0.181	-0.181	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.829	0.893	20.353	14.392	14.392	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.024	0.020	25.106	-0.373	-0.373	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.019	0.003	27.324	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.019	-0.004	22.938	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.030	-0.029	22.711	-0.427	-0.427	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.037	0.027	24.294	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.003	-0.005	22.807	0.168	0.168	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.043	-0.042	20.402	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.023	0.009	22.887	0.062	0.062	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.034	0.020	26.294	0.300	0.300	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.001	0.001	21.954	0.403	0.403	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	-0.009	22.152	0.142	0.142	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.813	0.900	25.840	9.916	9.916	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.876	0.937	27.461	11.322	11.322	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.890	-0.941	24.879	-11.131	-11.131	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.006	0.000	27.903	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.011	-0.001	26.870	0.118	0.118	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.036	0.028	28.877	0.292	0.292	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.790	0.902	29.950	9.498	9.498	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.003	0.013	26.045	-0.496	-0.496	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.012	26.240	0.279	0.279	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	-0.002	24.845	-0.707	-0.707	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.035	0.013	21.292	0.432	0.432	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	-0.034	22.975	-0.589	-0.589	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.022	0.021	20.784	0.211	0.211	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.016	0.016	25.559	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.036	0.020	27.749	0.241	0.241	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.910	0.945	28.153	9.526	9.526	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.001	-0.003	28.815	0.329	0.329	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.906	-0.953	29.071	-10.504	-10.504	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.062	0.039	29.271	0.129	0.129	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.028	0.001	30.079	0.314	0.314	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.923	0.952	33.176	8.782	8.782	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.002	0.005	34.366	0.432	0.432	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.057	0.003	35.094	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.938	0.988	36.368	8.541	8.541	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.030	-0.023	31.474	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.003	-0.020	31.999	-0.331	-0.331	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.006	-0.017	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.910	0.982	32.146	8.271	8.271	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.073	0.018	34.886	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.004	0.002	29.187	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.003	0.010	32.643	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.861	-0.927	33.868	-8.140	-8.140	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.024	-0.008	33.251	0.120	0.120	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.017	-0.019	29.298	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.038	0.015	32.732	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.042	-0.037	35.760	0.198	0.198	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.074	-0.040	31.343	0.060	0.060	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.052	-0.022	30.396	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.008	0.013	34.375	0.085	0.085	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.893	-0.938	34.584	-9.138	-9.138	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.935	-0.967	36.898	-8.194	-8.194	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.045	-0.008	32.306	-0.159	-0.159	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.003	0.006	34.937	0.183	0.183	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.003	-0.014	32.186	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.007	0.009	33.066	0.289	0.289	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.025	0.001	33.824	-0.271	-0.271	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.815	-0.897	32.092	-9.872	-9.872	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.036	-0.013	27.670	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.004	-0.007	27.616	-0.408	-0.408	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.043	0.023	30.153	0.326	0.326	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.944	-0.973	32.885	-8.340	-8.340	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.892	-0.943	35.734	-8.003	-8.003	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.033	0.020	31.227	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.002	-0.002	32.423	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.008	-0.001	33.580	0.021	0.021	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.018	-0.008	36.091	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.008	-0.001	29.924	0.030	0.030	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.023	-0.013	34.032	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.004	-0.010	35.947	0.111	0.111	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.013	0.020	35.420	0.163	0.163	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.974	0.983	37.539	8.098	8.098	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.870	-0.935	35.096	-9.455	-9.455	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.058	-0.032	31.502	0.267	0.267	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.055	-0.024	33.256	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.021	0.009	29.198	-0.355	-0.355	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.004	-0.005	30.208	0.367	0.367	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.031	-0.006	28.071	-0.513	-0.513	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.015	-0.005	27.732	0.403	0.403	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.746	-0.839	29.710	-9.862	-9.862	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.085	-0.073	27.863	-0.885	-0.885	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.056	0.015	22.518	0.187	0.187	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.820	0.907	21.132	13.877	13.877	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.050	-0.032	27.155	0.303	0.303	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.838	0.917	27.707	10.949	10.949	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.066	0.031	27.381	-0.444	-0.444	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.881	-0.953	25.727	-11.447	-11.447	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.780	-0.839	21.327	-15.866	-15.866	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.811	-0.904	21.487	-14.172	-14.172	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.007	-0.002	22.672	-0.305	-0.305	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.840	0.901	24.253	12.970	12.970	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.076	0.050	26.787	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.074	-0.028	29.499	0.105	0.105	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.759	-0.874	33.200	-8.370	-8.370	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.006	-0.021	36.407	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.043	-0.012	39.231	0.179	0.179	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.007	0.008	37.571	0.114	0.114	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.077	-0.044	37.181	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.923	0.953	31.392	9.708	9.708	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.029	0.030	31.206	0.141	0.141	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.886	0.923	26.005	11.543	11.543	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.025	0.033	26.155	0.303	0.303	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.034	-0.039	27.315	-0.343	-0.343	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.908	0.944	20.329	14.418	14.418	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.807	-0.927	25.114	-11.434	-11.434	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.838	-0.887	27.872	-10.524	-10.524	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.054	-0.005	21.440	0.045	0.045	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.842	-0.910	22.297	-14.077	-14.077	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.977	0.995	24.194	9.917	9.917	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.013	-0.003	24.064	0.081	0.081	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.026	-0.020	19.543	-0.394	-0.394	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.031	-0.014	22.744	-0.606	-0.606	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.866	-0.926	24.853	-10.327	-10.327	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.009	-0.005	22.289	0.071	0.071	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.041	-0.038	21.642	-0.405	-0.405	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.832	0.895	23.352	10.446	10.446	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.045	-0.001	25.198	0.409	0.409	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.028	-0.029	25.777	0.420	0.420	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.872	-0.921	24.510	-11.736	-11.736	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.058	-0.039	19.638	-0.499	-0.499	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.044	0.011	15.057	0.277	0.277	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.034	-0.007	16.792	-0.920	-0.920	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.040	0.006	13.094	1.760	1.760	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.722	-0.873	15.041	-18.828	-18.828	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.029	0.007	16.599	0.530	0.530	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.054	0.013	9.746	-0.326	-0.326	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.041	0.014	13.805	-0.809	-0.809	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.098	-0.050	15.807	1.404	1.404	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.040	0.012	10.903	0.149	0.149	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.009	0.015	11.071	-2.739	-2.739	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.886	0.953	12.502	18.252	18.252	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.010	0.003	14.484	-0.752	-0.752	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.024	15.346	0.326	0.326	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.010	-0.013	17.372	-1.042	-1.042	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.029	-0.037	18.728	-0.663	-0.663	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.085	-0.015	13.876	-0.974	-0.974	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.026	-0.034	12.496	-1.469	-1.469	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.005	0.004	14.550	-0.249	-0.249	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.002	0.013	17.251	0.821	0.821	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.883	0.943	16.979	14.770	14.770	0.000	0.000	0.000	0.000
180	A	180	MET	0	0.001	0.022	18.085	0.463	0.463	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.000	-0.008	16.942	-1.251	-1.251	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.023	-0.012	15.937	-1.059	-1.059	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.906	0.958	12.019	24.248	24.248	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.012	0.019	12.534	-2.134	-2.134	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.008	-0.023	11.668	0.894	0.894	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.029	0.007	13.636	1.087	1.087	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.021	-0.012	15.776	-1.320	-1.320	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.029	-0.001	17.028	-0.416	-0.416	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.040	-0.004	11.793	-1.824	-1.824	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.919	0.973	12.106	17.405	17.405	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.898	0.949	11.975	15.786	15.786	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.686	-0.804	12.700	-20.769	-20.769	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.008	-0.009	7.004	-1.748	-1.748	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.877	-0.922	8.034	-23.411	-23.411	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.009	-0.023	9.615	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.033	0.005	8.443	0.646	0.646	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.843	0.906	6.479	21.145	21.145	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.007	0.012	9.620	1.587	1.587	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.035	-0.019	6.925	1.347	1.347	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.068	-0.051	5.935	3.707	3.707	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.025	0.045	8.805	1.280	1.280	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.004	-0.001	11.786	1.445	1.445	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.815	0.909	12.852	19.922	19.922	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.017	0.000	17.402	0.421	0.421	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.030	-0.013	13.282	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.010	17.343	0.270	0.270	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.002	0.000	17.691	-0.634	-0.634	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.014	0.004	19.272	0.789	0.789	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.017	-0.007	19.099	-0.537	-0.537	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.074	0.033	23.090	0.598	0.598	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.025	0.009	25.469	-0.471	-0.471	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.025	-0.029	28.108	0.204	0.204	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.923	0.974	28.275	11.066	11.066	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.056	0.027	26.649	-0.361	-0.361	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.025	-0.043	25.114	-0.646	-0.646	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.896	-0.945	23.507	-13.318	-13.318	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.863	0.926	21.250	12.595	12.595	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.002	0.016	20.691	-0.693	-0.693	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.024	0.007	16.538	-1.214	-1.214	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.029	0.022	15.658	-0.885	-0.885	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.034	0.012	16.602	-0.713	-0.713	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.875	0.922	18.151	13.713	13.713	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.007	0.006	10.692	-1.362	-1.362	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.024	0.004	13.308	-1.006	-1.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.013	0.009	15.161	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.836	-0.889	13.269	-19.837	-19.837	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.854	0.937	8.790	29.495	29.495	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.012	-0.003	13.382	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.755	-0.851	16.501	-16.573	-16.573	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.849	0.934	19.608	13.544	13.544	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.017	-0.010	19.122	-0.674	-0.674	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.010	0.020	22.381	0.579	0.579	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.027	-0.013	24.192	-0.543	-0.543	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.063	0.026	26.592	0.484	0.484	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.005	-0.011	29.039	-0.248	-0.248	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.025	-0.015	31.094	0.174	0.174	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.033	0.003	24.668	0.052	0.052	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.025	0.010	30.340	0.035	0.035	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.043	0.025	31.460	0.173	0.173	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.004	0.012	31.859	0.230	0.230	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.005	-0.010	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.811	0.885	32.266	9.054	9.054	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.001	0.010	35.563	0.218	0.218	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.032	-0.025	33.434	0.158	0.158	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.037	-0.020	30.933	0.028	0.028	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.046	-0.031	35.515	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.006	0.015	38.843	0.177	0.177	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.029	0.021	38.422	0.141	0.141	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.923	0.952	41.184	6.810	6.810	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.044	0.015	38.401	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.019	0.040	41.608	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.891	-0.953	43.323	-7.123	-7.123	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.028	-0.038	38.515	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.065	-0.031	34.215	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.054	0.019	35.388	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.772	-0.861	29.580	-10.830	-10.830	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.797	-0.907	32.815	-8.990	-8.990	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.052	-0.017	30.518	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.001	-0.019	28.565	-0.216	-0.216	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.000	0.000	29.414	-0.289	-0.289	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.865	0.919	31.086	9.307	9.307	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.036	-0.014	25.027	-0.147	-0.147	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.006	0.011	27.149	-0.430	-0.430	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.031	0.015	28.364	-0.230	-0.230	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.757	-0.873	25.378	-12.726	-12.726	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.064	-0.020	23.180	-0.638	-0.638	0.000	0.000	0.000	0.000
269	A	269	MET	0	0.019	0.011	24.299	-0.472	-0.472	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.967	-0.985	26.902	-10.692	-10.692	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.789	0.870	16.568	18.268	18.268	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.002	-0.004	22.433	-0.406	-0.406	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.958	0.982	23.492	10.338	10.338	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.028	-0.011	23.331	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.811	0.897	16.281	18.105	18.105	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.048	-0.011	20.752	0.035	0.035	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.022	0.003	19.474	-0.092	-0.092	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.860	-0.905	22.489	-11.565	-11.565	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.038	-0.033	23.462	-0.450	-0.450	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.045	-0.053	25.915	0.634	0.634	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.005	-0.001	28.302	-0.201	-0.201	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.029	-0.015	30.693	0.150	0.150	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.010	0.006	33.906	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.766	-0.844	37.329	-7.956	-7.956	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.015	0.002	35.471	-0.326	-0.326	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.847	0.930	39.174	7.770	7.770	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.003	-0.013	40.517	-0.176	-0.176	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.011	-0.016	43.173	0.132	0.132	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.765	-0.862	45.346	-6.546	-6.546	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.879	0.925	46.754	6.642	6.642	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.052	0.015	37.980	-0.112	-0.112	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.811	-0.900	43.741	-6.871	-6.871	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.066	0.025	42.717	-0.177	-0.177	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.102	-0.055	44.374	0.054	0.054	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.022	0.012	46.199	0.156	0.156	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.051	-0.032	48.173	0.059	0.059	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.073	-0.049	44.812	-0.168	-0.168	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.822	0.911	46.011	6.665	6.665	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.021	-0.017	42.374	-0.191	-0.191	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.004	0.017	42.903	0.174	0.174	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.021	-0.055	41.852	-0.253	-0.253	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.829	-0.930	38.370	-8.237	-8.237	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.939	-0.952	40.894	-7.095	-7.095	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.876	-0.903	44.042	-6.770	-6.770	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.022	-0.017	42.794	0.069	0.069	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.057	-0.022	40.125	0.124	0.124	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.912	-0.930	44.496	-6.392	-6.392	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.850	-0.944	47.060	-6.729	-6.729	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.894	0.942	47.875	6.273	6.273	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.010	0.018	46.137	0.026	0.026	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.016	0.001	40.749	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.031	0.010	39.387	0.091	0.091	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.062	-0.037	37.476	-0.184	-0.184	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.805	-0.911	35.201	-9.230	-9.230	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.001	0.014	33.605	0.147	0.147	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.004	0.010	35.738	0.181	0.181	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.016	-0.009	37.560	-0.206	-0.206	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.908	0.955	37.937	8.155	8.155	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.010	-0.048	34.211	-0.235	-0.235	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.026	-0.007	33.626	-0.309	-0.309	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.861	-0.907	34.095	-8.599	-8.599	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.012	-0.019	33.237	0.031	0.031	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.000	0.002	29.715	-0.226	-0.226	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.864	0.922	29.287	8.183	8.183	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.848	-0.917	29.444	-9.773	-9.773	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.031	0.018	25.680	-0.430	-0.430	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.009	-0.007	24.741	-0.644	-0.644	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.022	-0.015	24.671	-0.486	-0.486	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.052	-0.034	25.695	-0.188	-0.188	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.039	-0.021	20.741	-0.430	-0.430	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.883	0.942	18.692	13.264	13.264	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.046	-0.020	13.359	-0.938	-0.938	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.015	0.007	16.755	0.363	0.363	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.007	0.006	13.063	-0.569	-0.569	0.000	0.000	0.000	0.000
335	A	335	TRP	0	-0.022	-0.019	17.173	0.501	0.501	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.030	-0.042	18.598	-0.822	-0.822	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.056	0.022	20.747	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.006	0.016	24.512	0.088	0.088	0.000	0.000	0.000	0.000
339	A	339	GLN	0	0.001	-0.019	26.543	0.142	0.142	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.038	0.024	30.117	0.218	0.218	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.049	-0.012	32.571	-0.291	-0.291	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.025	-0.011	30.332	0.213	0.213	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.884	-0.940	33.393	-9.487	-9.487	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.048	-0.009	36.300	0.333	0.333	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.033	0.013	38.894	-0.063	-0.063	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.088	-0.054	40.154	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	347	PHE	0	-0.025	-0.024	38.114	0.117	0.117	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.061	0.048	35.220	-0.255	-0.255	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.950	0.973	34.734	7.639	7.639	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.058	0.025	33.788	-0.110	-0.110	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.040	-0.030	30.328	-0.412	-0.412	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.018	0.008	30.240	-0.350	-0.350	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.851	-0.923	31.961	-9.356	-9.356	0.000	0.000	0.000	0.000
354	A	354	CYS	0	-0.016	0.001	26.503	-0.299	-0.299	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.027	-0.019	26.841	-0.409	-0.409	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.060	-0.034	28.168	-0.319	-0.319	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.052	0.030	28.837	-0.151	-0.151	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.039	0.016	22.708	-0.316	-0.316	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.027	0.011	24.502	-0.385	-0.385	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.872	-0.918	26.696	-9.833	-9.833	0.000	0.000	0.000	0.000
361	A	361	ALA	0	0.038	0.010	23.731	0.008	0.008	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.058	-0.025	21.465	-0.509	-0.509	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.817	0.896	23.375	10.105	10.105	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.834	0.921	25.961	10.162	10.162	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.011	-0.012	22.225	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.033	-0.001	19.763	-0.520	-0.520	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.043	-0.024	14.257	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.035	-0.007	17.158	-0.573	-0.573	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.029	-0.021	13.624	-0.187	-0.187	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.010	0.002	17.063	0.268	0.268	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.009	-0.001	16.782	-0.534	-0.534	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.031	0.007	17.801	-0.457	-0.457	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.000	-0.008	20.823	0.415	0.415	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.843	-0.918	24.029	-11.450	-11.450	0.000	0.000	0.000	0.000
375	A	375	THR	0	-0.020	0.001	22.800	0.388	0.388	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.007	-0.001	22.594	0.150	0.150	0.000	0.000	0.000	0.000
377	A	377	SER	0	-0.026	-0.014	24.528	0.413	0.413	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.019	0.003	27.738	0.393	0.393	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.001	-0.005	24.445	0.311	0.311	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.922	-0.959	27.694	-10.874	-10.874	0.000	0.000	0.000	0.000
381	A	381	GLN	0	0.004	-0.006	29.491	0.390	0.390	0.000	0.000	0.000	0.000
382	A	382	GLN	0	-0.029	-0.007	31.087	0.415	0.415	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.036	-0.021	31.677	0.250	0.250	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.941	0.974	28.382	9.829	9.829	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.895	0.936	25.552	11.241	11.241	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.015	-0.005	24.438	-0.764	-0.764	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.843	-0.907	25.547	-10.496	-10.496	0.000	0.000	0.000	0.000
388	A	388	ILE	0	-0.020	-0.006	20.463	-0.058	-0.058	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.009	0.016	17.540	-0.141	-0.141	0.000	0.000	0.000	0.000
390	A	390	HIS	0	-0.025	-0.038	14.785	0.414	0.414	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.035	0.029	18.081	0.075	0.075	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.065	-0.030	15.300	-0.127	-0.127	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.048	-0.040	17.589	1.120	1.120	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.019	0.006	15.522	0.666	0.666	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.020	0.009	16.601	0.087	0.087	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.009	0.000	17.037	-0.462	-0.462	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.013	0.012	12.614	-0.595	-0.595	0.000	0.000	0.000	0.000
398	A	398	SER	0	0.017	-0.019	12.134	-2.079	-2.079	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.019	0.001	13.378	-0.841	-0.841	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.887	-0.959	12.234	-22.008	-22.008	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.005	0.003	6.421	-1.605	-1.605	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.010	-0.004	9.782	-1.528	-1.528	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.854	-0.923	12.456	-18.471	-18.471	0.000	0.000	0.000	0.000
404	A	404	GLY	0	-0.047	-0.016	9.145	0.693	0.693	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.760	0.877	8.936	19.005	19.005	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.009	0.007	6.218	4.872	4.872	0.000	0.000	0.000	0.000
408	A	408	PRO	0	0.006	0.004	7.638	-2.877	-2.877	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.014	0.005	9.918	-0.279	-0.279	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.013	-0.011	5.440	0.953	0.953	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.039	-0.024	5.165	-2.900	-2.900	0.000	0.000	0.000	0.000
412	A	412	ALA	0	0.015	0.007	6.486	0.494	0.494	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.028	0.007	8.071	2.723	2.723	0.000	0.000	0.000	0.000
414	A	414	SER	0	0.007	-0.004	8.268	-3.271	-3.271	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.053	-0.053	7.306	-3.939	-3.939	0.000	0.000	0.000	0.000
416	A	416	LYS	0	0.031	0.054	7.843	5.826	5.826	0.000	0.000	0.000	0.000

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