FMO DATABASE

FMODB ID: QN8KY

Calculation Name: 1HRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HRD

Chain ID: B

ChEMBL ID:

UniProt ID: P24295

Base Structure: X-ray

Registration Date: 2023-09-26

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	449
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8113407.079018
FMO2-HF: Nuclear repulsion	7939479.994868
FMO2-HF: Total energy	-173927.08415
FMO2-MP2: Total energy	-174430.423777

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(B: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.
-45.671	-40.365	27.104	-16.051	-16.355	-0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	TYR	0	-0.024	-0.016	2.852	-4.881	-0.764	0.516	-2.186	-2.446	0.019
4	B	4	VAL	0	0.040	0.011	2.171	-6.160	-4.077	3.094	-2.057	-3.118	0.007
5	B	5	ASP	-1	-0.903	-0.954	3.781	0.041	0.715	0.004	-0.183	-0.496	0.000
6	B	6	ARG	1	0.663	0.800	5.964	-1.263	-1.263	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.032	0.011	7.295	-0.301	-0.301	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.008	0.005	6.851	-0.213	-0.213	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.009	0.014	9.354	-0.094	-0.094	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.904	-0.959	11.560	0.625	0.625	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.013	-0.010	12.327	-0.079	-0.079	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.798	-0.898	13.159	0.253	0.253	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.728	0.848	14.418	-0.344	-0.344	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.877	0.958	17.061	-0.255	-0.255	0.000	0.000	0.000	0.000
15	B	15	TYR	0	0.009	0.001	16.436	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.040	0.027	19.710	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.965	-0.977	20.948	0.128	0.128	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.847	-0.915	20.751	0.139	0.139	0.000	0.000	0.000	0.000
19	B	19	PRO	0	0.058	0.029	20.092	0.007	0.007	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.816	-0.883	19.445	0.075	0.075	0.000	0.000	0.000	0.000
21	B	21	PHE	0	-0.016	-0.006	16.520	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.025	0.017	14.981	0.008	0.008	0.000	0.000	0.000	0.000
23	B	23	GLN	0	-0.004	-0.017	14.424	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.049	-0.026	14.586	-0.030	-0.030	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.022	-0.016	10.899	-0.019	-0.019	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.932	-0.967	10.339	0.113	0.113	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.911	-0.935	9.799	-0.163	-0.163	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.032	-0.009	10.743	-0.094	-0.094	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.033	0.012	6.612	-0.119	-0.119	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.014	-0.018	5.563	-0.150	-0.150	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.098	-0.050	5.737	-0.541	-0.541	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.007	0.001	6.479	-0.160	-0.160	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.014	0.018	2.371	0.008	0.021	1.741	-1.020	-0.734	0.002
34	B	34	PRO	0	0.030	0.012	2.810	-1.962	-1.756	0.381	0.313	-0.900	-0.009
35	B	35	VAL	0	-0.035	-0.024	5.136	0.454	0.453	-0.001	-0.003	0.005	0.000
36	B	36	VAL	0	0.001	-0.004	3.028	-0.878	0.354	0.312	-0.558	-0.986	0.004
37	B	37	ASP	-1	-0.839	-0.909	1.671	-33.441	-36.623	21.054	-10.275	-7.596	-0.107
38	B	38	ALA	0	-0.085	-0.035	3.784	1.327	1.491	0.003	-0.082	-0.084	-0.001
39	B	39	HIS	1	0.751	0.856	6.415	0.834	0.834	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.046	0.028	6.833	0.296	0.296	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.752	-0.864	7.803	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	42	TYR	0	-0.034	-0.064	7.797	0.046	0.046	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.859	-0.909	6.669	1.668	1.668	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.969	-0.982	8.856	-0.066	-0.066	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.069	-0.027	12.091	-0.042	-0.042	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.023	0.010	11.129	-0.040	-0.040	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.019	0.014	10.092	-0.049	-0.049	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.008	-0.007	5.588	-0.154	-0.154	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.711	-0.843	10.111	0.914	0.914	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.783	0.883	12.635	-0.363	-0.363	0.000	0.000	0.000	0.000
51	B	51	MET	0	-0.019	-0.009	12.384	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.030	0.002	11.773	-0.065	-0.065	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.042	-0.027	14.671	-0.037	-0.037	0.000	0.000	0.000	0.000
54	B	54	PRO	0	-0.058	-0.022	18.202	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.790	-0.857	21.080	0.097	0.097	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.833	0.895	23.121	-0.086	-0.086	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.014	0.015	24.666	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	ILE	0	-0.062	-0.015	27.231	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.840	-0.933	29.439	0.075	0.075	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.034	-0.020	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.970	0.987	36.651	-0.041	-0.041	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.009	0.005	38.696	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.017	-0.009	41.464	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	TRP	0	-0.037	-0.040	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.899	-0.951	47.117	0.017	0.017	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.752	-0.854	50.118	0.017	0.017	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.750	-0.876	51.452	0.011	0.011	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.113	-0.054	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.014	0.018	55.343	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.913	0.970	51.048	-0.020	-0.020	0.000	0.000	0.000	0.000
71	B	71	VAL	0	0.015	0.000	49.008	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	HIS	1	0.777	0.873	45.660	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.020	-0.026	41.973	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.018	0.012	39.046	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.012	-0.011	34.673	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	GLY	0	-0.035	0.001	35.221	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	77	TYR	0	-0.022	-0.019	29.847	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.727	0.807	29.311	-0.038	-0.038	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.009	0.020	22.966	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.063	-0.047	25.513	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.023	0.006	17.371	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	82	ASN	0	0.017	-0.023	17.982	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.058	0.018	21.052	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.004	0.022	19.800	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	85	ILE	0	-0.018	0.001	20.305	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.012	-0.005	23.303	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	87	PRO	0	-0.011	0.015	26.172	0.009	0.009	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.041	-0.045	24.039	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.862	0.934	25.971	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.101	0.034	25.852	0.004	0.004	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.051	-0.020	27.642	0.002	0.002	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.030	-0.015	29.806	0.007	0.007	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.863	0.914	28.276	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	94	PHE	0	-0.078	-0.029	32.579	0.004	0.004	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.071	0.018	33.573	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.018	0.016	34.573	0.003	0.003	0.000	0.000	0.000	0.000
97	B	97	SER	0	-0.012	-0.002	31.409	0.002	0.002	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.072	-0.029	30.257	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.031	0.022	26.770	0.007	0.007	0.000	0.000	0.000	0.000
100	B	100	LEU	0	0.062	0.027	24.791	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.049	0.010	22.648	0.008	0.008	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.029	-0.018	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.090	-0.035	24.152	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.835	0.906	20.138	-0.165	-0.165	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.046	0.013	19.252	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.064	-0.030	19.909	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	107	GLY	0	0.001	0.002	22.207	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.014	0.016	12.153	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.808	-0.909	16.673	-0.060	-0.060	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.090	-0.054	18.629	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	111	ALA	0	0.030	0.016	17.939	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.032	0.016	12.221	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.864	0.938	17.329	0.021	0.021	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.820	-0.922	20.527	-0.027	-0.027	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.035	-0.006	17.803	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	116	LEU	0	0.042	0.023	18.745	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	117	THR	0	-0.086	-0.060	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.013	-0.009	23.243	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.011	-0.001	24.561	0.005	0.005	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.002	0.007	25.519	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	MET	0	-0.053	-0.033	25.401	0.008	0.008	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.065	0.050	22.908	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	GLY	0	-0.013	-0.010	21.661	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.031	-0.022	22.706	0.015	0.015	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.855	0.934	24.732	-0.023	-0.023	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.020	0.004	26.690	0.007	0.007	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.016	0.002	30.008	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	128	SER	0	-0.051	-0.051	32.646	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	ASP	-1	-0.708	-0.805	34.779	0.040	0.040	0.000	0.000	0.000	0.000
130	B	130	PHE	0	0.001	-0.011	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.793	-0.894	38.015	0.018	0.018	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.002	0.009	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.054	-0.033	39.593	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.001	-0.005	43.618	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.774	0.903	43.998	-0.017	-0.017	0.000	0.000	0.000	0.000
136	B	136	SER	0	-0.016	-0.032	47.845	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.799	-0.888	48.645	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.934	0.968	49.044	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.771	-0.872	48.092	0.015	0.015	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.019	0.015	43.542	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	MET	0	-0.080	-0.016	45.131	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.807	0.879	46.827	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	143	PHE	0	0.007	0.008	39.054	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.030	-0.015	41.977	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.006	0.000	42.699	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	0.022	0.026	44.349	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.001	-0.006	34.820	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	MET	0	0.009	0.012	38.069	0.003	0.003	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.027	-0.040	41.003	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.809	-0.850	37.915	0.039	0.039	0.000	0.000	0.000	0.000
151	B	151	LEU	0	0.010	-0.002	33.717	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	TYR	0	0.044	-0.003	36.775	0.002	0.002	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.788	0.885	37.760	-0.034	-0.034	0.000	0.000	0.000	0.000
154	B	154	HIS	1	0.807	0.889	33.117	-0.042	-0.042	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.010	0.016	33.004	0.002	0.002	0.000	0.000	0.000	0.000
156	B	156	GLY	0	0.019	0.005	34.694	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.043	-0.025	34.494	0.001	0.001	0.000	0.000	0.000	0.000
158	B	158	ASP	-1	-0.888	-0.938	33.886	0.003	0.003	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.050	-0.015	31.550	0.003	0.003	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.749	-0.845	29.998	0.038	0.038	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.034	0.032	30.729	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	PRO	0	0.006	0.005	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.014	0.002	31.495	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.044	0.008	33.348	0.004	0.004	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.795	-0.882	29.239	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	LEU	0	-0.018	-0.011	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.051	0.025	33.816	0.004	0.004	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.044	-0.012	35.546	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.056	0.018	36.674	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	170	ALA	0	-0.005	-0.020	39.347	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	ARG	1	0.820	0.903	41.932	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.732	-0.859	40.014	0.007	0.007	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.021	0.007	36.379	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.006	0.005	40.484	0.000	0.000	0.000	0.000	0.000	0.000
175	B	175	TYR	0	-0.064	-0.065	44.196	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	MET	0	-0.021	-0.001	37.554	0.002	0.002	0.000	0.000	0.000	0.000
177	B	177	TYR	0	-0.014	-0.026	41.906	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.029	-0.020	43.010	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	GLN	0	-0.031	-0.019	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	180	TYR	0	-0.009	-0.016	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.943	0.973	43.597	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.906	0.965	46.104	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	183	ILE	0	-0.042	-0.014	44.549	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.025	-0.011	42.462	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	GLY	0	-0.012	0.011	45.931	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	186	GLY	0	-0.003	-0.009	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	PHE	0	-0.013	-0.014	45.207	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	TYR	0	0.058	0.031	41.309	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	ASN	0	-0.006	-0.010	40.912	0.001	0.001	0.000	0.000	0.000	0.000
190	B	190	GLY	0	0.051	0.026	38.376	0.000	0.000	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.021	0.001	36.455	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.003	0.009	35.694	0.002	0.002	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.023	-0.006	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.002	-0.005	36.200	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.759	0.876	37.677	0.007	0.007	0.000	0.000	0.000	0.000
196	B	196	ALA	0	0.029	0.014	41.175	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.977	0.985	44.587	0.015	0.015	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.007	-0.002	45.964	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	PHE	0	0.004	-0.003	42.897	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.061	0.043	43.801	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLY	0	-0.043	0.001	41.084	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	SER	0	0.036	0.002	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	LEU	0	-0.020	-0.011	40.916	0.001	0.001	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.032	0.015	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.906	0.959	36.898	0.013	0.013	0.000	0.000	0.000	0.000
206	B	206	PRO	0	-0.033	-0.014	37.381	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.763	-0.881	37.953	-0.029	-0.029	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.021	0.007	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	209	THR	0	-0.002	-0.011	30.685	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	210	GLY	0	0.018	0.027	32.217	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	211	TYR	0	-0.041	-0.054	34.478	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.035	0.014	31.689	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	213	SER	0	-0.039	-0.026	29.925	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	214	VAL	0	0.015	0.005	30.872	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	215	TYR	0	-0.040	-0.058	32.170	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.057	0.032	21.986	-0.008	-0.008	0.000	0.000	0.000	0.000
217	B	217	VAL	0	0.017	-0.001	28.635	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.821	-0.890	30.659	-0.080	-0.080	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.005	0.000	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	220	VAL	0	-0.038	-0.013	26.044	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	221	MET	0	-0.054	-0.027	28.482	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	222	LYS	1	0.895	0.933	31.233	0.087	0.087	0.000	0.000	0.000	0.000
223	B	223	HIS	0	-0.046	-0.014	24.427	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.849	-0.911	26.604	-0.156	-0.156	0.000	0.000	0.000	0.000
225	B	225	ASN	0	-0.099	-0.039	29.897	0.010	0.010	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.752	-0.831	33.198	-0.079	-0.079	0.000	0.000	0.000	0.000
227	B	227	THR	0	-0.039	-0.041	34.924	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	LEU	0	0.049	0.008	35.064	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.012	-0.004	37.921	0.003	0.003	0.000	0.000	0.000	0.000
230	B	230	GLY	0	-0.009	-0.005	41.461	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.803	0.912	35.188	0.078	0.078	0.000	0.000	0.000	0.000
232	B	232	THR	0	-0.030	-0.034	38.695	0.004	0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.025	-0.005	34.744	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.028	0.030	34.892	0.004	0.004	0.000	0.000	0.000	0.000
235	B	235	LEU	0	-0.010	-0.005	34.711	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.025	0.018	33.976	0.002	0.002	0.000	0.000	0.000	0.000
237	B	237	GLY	0	-0.015	-0.012	35.815	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	238	PHE	0	0.054	0.012	37.907	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.023	0.013	39.024	0.001	0.001	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.046	-0.044	37.434	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	VAL	0	0.019	0.012	32.323	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	ALA	0	0.080	0.042	35.637	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	243	TRP	0	-0.017	-0.010	37.427	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.016	0.002	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	245	ALA	0	0.014	0.001	35.237	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	246	ALA	0	0.013	0.002	37.125	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.837	0.919	40.532	0.031	0.031	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.844	0.924	37.322	0.046	0.046	0.000	0.000	0.000	0.000
249	B	249	LEU	0	-0.004	-0.015	35.879	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.023	0.020	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.834	-0.891	41.954	-0.041	-0.041	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.045	-0.015	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	253	GLY	0	-0.009	0.004	41.158	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.015	0.014	39.017	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.902	0.946	40.907	0.047	0.047	0.000	0.000	0.000	0.000
256	B	256	ALA	0	0.039	0.026	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	257	VAL	0	-0.003	-0.006	40.176	0.002	0.002	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.030	-0.022	38.363	0.001	0.001	0.000	0.000	0.000	0.000
259	B	259	LEU	0	-0.008	0.006	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	SER	0	0.012	0.002	36.774	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLY	0	0.015	0.001	39.864	0.000	0.000	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.014	-0.009	39.698	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.763	-0.859	40.700	-0.012	-0.012	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.031	0.027	41.330	0.001	0.001	0.000	0.000	0.000	0.000
265	B	265	TYR	0	-0.013	0.001	39.824	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	266	ILE	0	-0.022	0.002	41.847	0.001	0.001	0.000	0.000	0.000	0.000
267	B	267	TYR	0	-0.004	-0.022	42.731	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.764	-0.857	44.662	-0.026	-0.026	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.020	-0.009	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.909	-0.930	46.698	-0.027	-0.027	0.000	0.000	0.000	0.000
271	B	271	GLY	0	0.005	-0.003	45.082	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	272	ILE	0	-0.066	-0.024	42.417	0.002	0.002	0.000	0.000	0.000	0.000
273	B	273	THR	0	-0.009	-0.020	44.502	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	THR	0	0.039	0.025	46.750	0.000	0.000	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.899	-0.957	49.154	-0.024	-0.024	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.824	-0.899	50.006	-0.018	-0.018	0.000	0.000	0.000	0.000
277	B	277	LYS	1	0.801	0.884	47.961	0.027	0.027	0.000	0.000	0.000	0.000
278	B	278	ILE	0	0.031	0.009	44.521	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.077	-0.055	46.400	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	TYR	0	0.008	-0.021	48.767	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.020	0.018	40.926	0.001	0.001	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.059	-0.029	44.096	0.001	0.001	0.000	0.000	0.000	0.000
283	B	283	GLU	-1	-0.860	-0.905	46.582	-0.011	-0.011	0.000	0.000	0.000	0.000
284	B	284	MET	0	-0.011	0.014	45.605	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.888	0.953	40.678	0.017	0.017	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.039	-0.024	45.290	0.002	0.002	0.000	0.000	0.000	0.000
287	B	287	SER	0	-0.037	-0.023	48.115	0.002	0.002	0.000	0.000	0.000	0.000
288	B	288	GLY	0	-0.003	0.000	46.351	0.001	0.001	0.000	0.000	0.000	0.000
289	B	289	ARG	1	0.800	0.857	46.748	0.009	0.009	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.092	-0.053	42.234	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.886	0.962	44.278	0.010	0.010	0.000	0.000	0.000	0.000
292	B	292	VAL	0	-0.015	-0.020	42.524	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	293	GLN	0	-0.081	-0.058	45.021	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	ASP	-1	-0.764	-0.839	48.181	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	295	TYR	0	-0.001	-0.037	47.078	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	ALA	0	-0.005	-0.005	48.900	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	ASP	-1	-0.845	-0.924	50.458	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	298	LYS	1	0.783	0.910	52.081	0.017	0.017	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.067	-0.046	50.255	0.000	0.000	0.000	0.000	0.000	0.000
300	B	300	GLY	0	-0.001	0.023	53.464	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	VAL	0	-0.056	-0.015	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	GLN	0	0.018	0.001	47.190	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	PHE	0	0.041	-0.009	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	304	PHE	0	-0.039	-0.007	43.188	0.001	0.001	0.000	0.000	0.000	0.000
305	B	305	PRO	0	0.017	0.000	43.498	0.000	0.000	0.000	0.000	0.000	0.000
306	B	306	GLY	0	-0.033	-0.020	41.701	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.821	-0.892	38.498	-0.024	-0.024	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.824	0.889	31.622	0.024	0.024	0.000	0.000	0.000	0.000
309	B	309	PRO	0	0.021	-0.004	35.643	0.000	0.000	0.000	0.000	0.000	0.000
310	B	310	TRP	0	-0.087	-0.060	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	311	GLY	0	0.031	0.009	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	312	GLN	0	-0.060	-0.030	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	313	LYS	1	0.861	0.950	36.886	0.047	0.047	0.000	0.000	0.000	0.000
314	B	314	VAL	0	-0.039	-0.021	34.845	0.002	0.002	0.000	0.000	0.000	0.000
315	B	315	ASP	-1	-0.836	-0.899	35.164	-0.065	-0.065	0.000	0.000	0.000	0.000
316	B	316	ILE	0	-0.030	-0.025	31.175	-0.007	-0.007	0.000	0.000	0.000	0.000
317	B	317	ILE	0	0.001	0.013	29.748	0.007	0.007	0.000	0.000	0.000	0.000
318	B	318	MET	0	0.030	0.013	30.122	-0.007	-0.007	0.000	0.000	0.000	0.000
319	B	319	PRO	0	0.055	0.037	28.458	0.007	0.007	0.000	0.000	0.000	0.000
320	B	320	CYS	0	-0.081	-0.033	30.499	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	321	ALA	0	-0.003	0.005	32.674	0.003	0.003	0.000	0.000	0.000	0.000
322	B	322	THR	0	-0.008	-0.015	31.401	0.003	0.003	0.000	0.000	0.000	0.000
323	B	323	GLN	0	0.046	0.016	24.687	-0.006	-0.006	0.000	0.000	0.000	0.000
324	B	324	ASN	0	-0.041	-0.030	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.837	-0.900	27.426	-0.031	-0.031	0.000	0.000	0.000	0.000
326	B	326	VAL	0	0.014	0.019	26.815	0.003	0.003	0.000	0.000	0.000	0.000
327	B	327	ASP	-1	-0.737	-0.859	26.288	-0.030	-0.030	0.000	0.000	0.000	0.000
328	B	328	LEU	0	0.029	-0.018	23.885	-0.005	-0.005	0.000	0.000	0.000	0.000
329	B	329	GLU	-1	-0.885	-0.919	27.002	-0.026	-0.026	0.000	0.000	0.000	0.000
330	B	330	GLN	0	0.033	-0.017	30.480	-0.005	-0.005	0.000	0.000	0.000	0.000
331	B	331	ALA	0	0.037	0.015	26.400	-0.004	-0.004	0.000	0.000	0.000	0.000
332	B	332	LYS	1	0.878	0.950	27.065	0.033	0.033	0.000	0.000	0.000	0.000
333	B	333	LYS	1	0.795	0.920	30.260	0.026	0.026	0.000	0.000	0.000	0.000
334	B	334	ILE	0	0.015	0.011	28.995	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	335	VAL	0	0.010	-0.002	26.768	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.029	-0.003	30.126	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	337	ASN	0	-0.067	-0.048	33.457	0.002	0.002	0.000	0.000	0.000	0.000
338	B	338	ASN	0	-0.048	-0.030	31.915	0.004	0.004	0.000	0.000	0.000	0.000
339	B	339	VAL	0	0.008	0.025	30.651	-0.004	-0.004	0.000	0.000	0.000	0.000
340	B	340	LYS	1	0.873	0.936	27.939	0.118	0.118	0.000	0.000	0.000	0.000
341	B	341	TYR	0	-0.035	-0.045	27.731	-0.013	-0.013	0.000	0.000	0.000	0.000
342	B	342	TYR	0	0.006	-0.026	24.419	0.013	0.013	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.022	0.002	25.522	-0.013	-0.013	0.000	0.000	0.000	0.000
344	B	344	GLU	-1	-0.743	-0.822	22.759	-0.081	-0.081	0.000	0.000	0.000	0.000
345	B	345	VAL	0	0.009	-0.011	26.597	-0.003	-0.003	0.000	0.000	0.000	0.000
346	B	346	ALA	0	-0.025	-0.009	28.641	0.004	0.004	0.000	0.000	0.000	0.000
347	B	347	ASN	0	-0.032	-0.036	23.674	-0.011	-0.011	0.000	0.000	0.000	0.000
348	B	348	MET	0	0.048	0.026	20.515	0.010	0.010	0.000	0.000	0.000	0.000
349	B	349	PRO	0	-0.002	0.012	24.043	0.007	0.007	0.000	0.000	0.000	0.000
350	B	350	THR	0	-0.047	-0.032	22.490	0.004	0.004	0.000	0.000	0.000	0.000
351	B	351	THR	0	0.007	0.011	22.651	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	352	ASN	0	0.045	0.024	16.370	-0.028	-0.028	0.000	0.000	0.000	0.000
353	B	353	GLU	-1	-0.864	-0.951	18.641	-0.046	-0.046	0.000	0.000	0.000	0.000
354	B	354	ALA	0	-0.026	-0.013	20.563	-0.008	-0.008	0.000	0.000	0.000	0.000
355	B	355	LEU	0	0.040	0.018	17.680	-0.007	-0.007	0.000	0.000	0.000	0.000
356	B	356	ARG	1	0.860	0.925	13.393	0.100	0.100	0.000	0.000	0.000	0.000
357	B	357	PHE	0	0.001	-0.004	18.338	-0.009	-0.009	0.000	0.000	0.000	0.000
358	B	358	LEU	0	0.013	-0.003	21.757	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	359	MET	0	-0.015	-0.009	15.354	-0.016	-0.016	0.000	0.000	0.000	0.000
360	B	360	GLN	0	-0.046	-0.015	18.179	-0.007	-0.007	0.000	0.000	0.000	0.000
361	B	361	GLN	0	-0.049	-0.020	20.139	0.009	0.009	0.000	0.000	0.000	0.000
362	B	362	PRO	0	0.014	-0.004	22.359	-0.007	-0.007	0.000	0.000	0.000	0.000
363	B	363	ASN	0	-0.044	-0.016	23.405	-0.007	-0.007	0.000	0.000	0.000	0.000
364	B	364	MET	0	-0.053	-0.012	24.314	0.007	0.007	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.004	0.003	23.529	-0.015	-0.015	0.000	0.000	0.000	0.000
366	B	366	VAL	0	-0.004	0.006	20.712	0.015	0.015	0.000	0.000	0.000	0.000
367	B	367	ALA	0	0.004	-0.002	21.524	-0.021	-0.021	0.000	0.000	0.000	0.000
368	B	368	PRO	0	-0.001	0.014	18.849	0.017	0.017	0.000	0.000	0.000	0.000
369	B	369	SER	0	0.032	-0.022	21.395	0.006	0.006	0.000	0.000	0.000	0.000
370	B	370	LYS	1	0.757	0.871	15.719	0.112	0.112	0.000	0.000	0.000	0.000
371	B	371	ALA	0	0.046	0.023	20.814	0.005	0.005	0.000	0.000	0.000	0.000
372	B	372	VAL	0	0.007	0.015	22.734	0.008	0.008	0.000	0.000	0.000	0.000
373	B	373	ASN	0	-0.040	-0.030	25.881	0.008	0.008	0.000	0.000	0.000	0.000
374	B	374	ALA	0	0.044	0.018	24.917	0.010	0.010	0.000	0.000	0.000	0.000
375	B	375	GLY	0	0.081	0.027	26.895	0.006	0.006	0.000	0.000	0.000	0.000
376	B	376	GLY	0	-0.033	-0.012	30.536	0.004	0.004	0.000	0.000	0.000	0.000
377	B	377	VAL	0	-0.008	-0.003	26.145	0.006	0.006	0.000	0.000	0.000	0.000
378	B	378	LEU	0	0.022	0.038	28.048	0.006	0.006	0.000	0.000	0.000	0.000
379	B	379	VAL	0	-0.003	0.004	30.679	0.004	0.004	0.000	0.000	0.000	0.000
380	B	380	SER	0	-0.079	-0.055	30.939	0.005	0.005	0.000	0.000	0.000	0.000
381	B	381	GLY	0	0.132	0.051	31.553	0.004	0.004	0.000	0.000	0.000	0.000
382	B	382	PHE	0	0.027	0.017	32.442	0.002	0.002	0.000	0.000	0.000	0.000
383	B	383	GLU	-1	-0.829	-0.883	35.554	-0.010	-0.010	0.000	0.000	0.000	0.000
384	B	384	MET	0	0.031	0.020	32.051	0.001	0.001	0.000	0.000	0.000	0.000
385	B	385	SER	0	-0.019	0.006	34.931	0.001	0.001	0.000	0.000	0.000	0.000
386	B	386	GLN	0	0.014	-0.002	37.233	0.002	0.002	0.000	0.000	0.000	0.000
387	B	387	ASN	0	-0.022	-0.032	39.406	0.003	0.003	0.000	0.000	0.000	0.000
388	B	388	SER	0	-0.032	-0.020	37.808	0.003	0.003	0.000	0.000	0.000	0.000
389	B	389	GLU	-1	-0.855	-0.934	39.386	-0.026	-0.026	0.000	0.000	0.000	0.000
390	B	390	ARG	1	0.850	0.939	42.649	0.007	0.007	0.000	0.000	0.000	0.000
391	B	391	LEU	0	0.006	0.015	43.642	0.001	0.001	0.000	0.000	0.000	0.000
392	B	392	SER	0	-0.096	-0.062	43.943	0.001	0.001	0.000	0.000	0.000	0.000
393	B	393	TRP	0	-0.029	-0.025	36.335	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	394	THR	0	-0.020	-0.033	43.737	0.001	0.001	0.000	0.000	0.000	0.000
395	B	395	ALA	0	-0.009	-0.014	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	396	GLU	-1	-0.781	-0.890	42.154	-0.032	-0.032	0.000	0.000	0.000	0.000
397	B	397	GLU	-1	-0.800	-0.865	41.323	-0.035	-0.035	0.000	0.000	0.000	0.000
398	B	398	VAL	0	-0.032	-0.013	37.640	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	399	ASP	-1	-0.795	-0.883	37.336	-0.050	-0.050	0.000	0.000	0.000	0.000
400	B	400	SER	0	-0.023	-0.024	37.222	-0.004	-0.004	0.000	0.000	0.000	0.000
401	B	401	LYS	1	0.861	0.919	35.490	0.033	0.033	0.000	0.000	0.000	0.000
402	B	402	LEU	0	-0.045	-0.012	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
403	B	403	HIS	1	0.810	0.891	32.367	0.068	0.068	0.000	0.000	0.000	0.000
404	B	404	GLN	0	-0.020	0.009	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	405	VAL	0	0.087	0.051	27.982	-0.007	-0.007	0.000	0.000	0.000	0.000
406	B	406	MET	0	-0.053	-0.018	27.303	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	407	THR	0	-0.075	-0.039	27.513	-0.007	-0.007	0.000	0.000	0.000	0.000
408	B	408	ASP	-1	-0.869	-0.939	26.436	-0.114	-0.114	0.000	0.000	0.000	0.000
409	B	409	ILE	0	-0.024	-0.006	22.810	-0.016	-0.016	0.000	0.000	0.000	0.000
410	B	410	HIS	1	0.792	0.898	22.461	0.135	0.135	0.000	0.000	0.000	0.000
411	B	411	ASP	-1	-0.832	-0.909	22.712	-0.164	-0.164	0.000	0.000	0.000	0.000
412	B	412	GLY	0	0.012	0.005	21.106	-0.022	-0.022	0.000	0.000	0.000	0.000
413	B	413	SER	0	-0.061	-0.048	18.412	-0.030	-0.030	0.000	0.000	0.000	0.000
414	B	414	ALA	0	0.003	0.001	17.882	-0.041	-0.041	0.000	0.000	0.000	0.000
415	B	415	ALA	0	0.009	0.003	18.511	-0.036	-0.036	0.000	0.000	0.000	0.000
416	B	416	ALA	0	-0.029	-0.011	14.891	-0.040	-0.040	0.000	0.000	0.000	0.000
417	B	417	ALA	0	0.007	-0.002	13.824	-0.091	-0.091	0.000	0.000	0.000	0.000
418	B	418	GLU	-1	-0.874	-0.939	14.279	-0.432	-0.432	0.000	0.000	0.000	0.000
419	B	419	ARG	1	0.836	0.909	12.346	0.495	0.495	0.000	0.000	0.000	0.000
420	B	420	TYR	0	-0.015	-0.004	9.024	0.027	0.027	0.000	0.000	0.000	0.000
421	B	421	GLY	0	-0.014	0.004	11.521	-0.105	-0.105	0.000	0.000	0.000	0.000
422	B	422	LEU	0	-0.063	-0.033	9.821	0.025	0.025	0.000	0.000	0.000	0.000
423	B	423	GLY	0	0.037	0.032	13.933	0.060	0.060	0.000	0.000	0.000	0.000
424	B	424	TYR	0	0.071	0.026	17.465	-0.015	-0.015	0.000	0.000	0.000	0.000
425	B	425	ASN	0	0.001	0.006	14.058	0.063	0.063	0.000	0.000	0.000	0.000
426	B	426	LEU	0	0.029	-0.001	16.482	-0.032	-0.032	0.000	0.000	0.000	0.000
427	B	427	VAL	0	-0.051	-0.025	15.814	0.011	0.011	0.000	0.000	0.000	0.000
428	B	428	ALA	0	0.030	0.013	11.971	0.008	0.008	0.000	0.000	0.000	0.000
429	B	429	GLY	0	0.031	0.017	13.442	-0.011	-0.011	0.000	0.000	0.000	0.000
430	B	430	ALA	0	-0.014	-0.010	15.548	0.017	0.017	0.000	0.000	0.000	0.000
431	B	431	ASN	0	0.027	-0.001	11.937	0.086	0.086	0.000	0.000	0.000	0.000
432	B	432	ILE	0	0.002	0.007	10.182	0.046	0.046	0.000	0.000	0.000	0.000
433	B	433	VAL	0	-0.009	-0.012	12.452	0.042	0.042	0.000	0.000	0.000	0.000
434	B	434	GLY	0	0.009	0.015	15.978	0.031	0.031	0.000	0.000	0.000	0.000
435	B	435	PHE	0	0.034	0.020	8.290	0.049	0.049	0.000	0.000	0.000	0.000
436	B	436	GLN	0	-0.005	-0.005	11.904	-0.047	-0.047	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.817	0.930	13.928	0.084	0.084	0.000	0.000	0.000	0.000
438	B	438	ILE	0	-0.006	-0.004	15.405	0.016	0.016	0.000	0.000	0.000	0.000
439	B	439	ALA	0	0.029	0.018	12.084	0.028	0.028	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.806	-0.893	14.022	-0.169	-0.169	0.000	0.000	0.000	0.000
441	B	441	ALA	0	-0.030	-0.004	16.242	0.007	0.007	0.000	0.000	0.000	0.000
442	B	442	MET	0	-0.002	-0.001	15.667	0.013	0.013	0.000	0.000	0.000	0.000
443	B	443	MET	0	-0.055	0.002	13.717	0.043	0.043	0.000	0.000	0.000	0.000
444	B	444	ALA	0	-0.043	-0.021	16.780	0.000	0.000	0.000	0.000	0.000	0.000
445	B	445	GLN	0	-0.083	-0.054	20.179	0.011	0.011	0.000	0.000	0.000	0.000
446	B	446	GLY	0	-0.012	0.015	19.515	0.006	0.006	0.000	0.000	0.000	0.000
447	B	447	ILE	0	-0.032	-0.026	17.339	0.025	0.025	0.000	0.000	0.000	0.000
448	B	448	ALA	0	-0.004	-0.001	20.722	-0.013	-0.013	0.000	0.000	0.000	0.000
449	B	449	TRP	0	0.072	0.054	19.282	0.022	0.022	0.000	0.000	0.000	0.000

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