FMO DATABASE

FMODB ID: MVNYZ

Calculation Name: 2BGH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BGH

Chain ID: A

ChEMBL ID:

UniProt ID: Q70PR7

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	417
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7473761.325754
FMO2-HF: Nuclear repulsion	7309793.264348
FMO2-HF: Total energy	-163968.061406
FMO2-MP2: Total energy	-164443.943167

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(A:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-0.962	4.674	1.061	-2.316	-4.381	-0.005

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.027

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	6	GLU	-1	-0.951	-0.964	3.010	0.741	3.628	0.641	-1.263	-2.265	-0.001
4	A	7	LYS	1	0.878	0.938	5.342	-1.725	-1.683	-0.001	-0.003	-0.038	0.000
5	A	8	VAL	0	0.008	-0.003	8.819	-0.374	-0.374	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.026	-0.022	11.479	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.907	-0.973	14.468	1.065	1.065	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.902	-0.936	16.690	0.177	0.177	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.018	-0.002	20.386	0.064	0.064	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.031	-0.008	22.164	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.051	0.026	25.294	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.018	0.020	29.001	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.013	-0.006	31.844	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.098	-0.051	33.271	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.000	-0.003	35.693	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.011	-0.062	35.312	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.062	-0.021	37.992	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.120	0.051	40.502	0.010	0.010	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.112	-0.062	42.755	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.029	-0.012	40.863	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.938	0.977	42.578	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.028	0.016	34.180	0.025	0.025	0.000	0.000	0.000	0.000
23	A	26	TYR	0	-0.025	-0.040	35.856	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.913	0.957	38.317	-0.169	-0.169	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.022	0.045	35.728	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.033	-0.016	38.888	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	30	HIS	0	0.031	0.002	39.847	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.007	-0.002	38.533	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.713	-0.829	35.599	0.296	0.296	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.030	-0.009	35.464	0.013	0.013	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.006	0.000	36.989	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.014	0.026	31.322	0.009	0.009	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.007	-0.018	28.052	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.081	-0.096	28.584	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.020	0.007	24.318	0.033	0.033	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.014	0.000	21.418	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.048	-0.024	23.062	0.025	0.025	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.020	0.026	18.262	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.033	-0.025	19.329	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.020	0.013	13.350	0.063	0.063	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.002	0.018	16.751	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.006	0.001	10.351	0.077	0.077	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.025	-0.035	15.109	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.027	0.008	15.098	0.017	0.017	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.036	0.009	15.844	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.008	0.004	17.330	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.026	-0.020	21.060	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.947	-0.958	23.929	0.034	0.034	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.044	-0.025	23.533	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.010	-0.014	21.796	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.027	-0.015	21.384	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.849	-0.922	18.744	-0.219	-0.219	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.037	0.022	14.827	0.067	0.067	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.025	0.024	17.133	0.081	0.081	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.000	-0.007	19.804	0.041	0.041	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.006	0.002	18.205	0.026	0.026	0.000	0.000	0.000	0.000
57	A	60	SER	0	0.004	-0.013	17.251	0.063	0.063	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.043	0.003	20.030	0.016	0.016	0.000	0.000	0.000	0.000
59	A	62	HIS	0	0.014	0.001	23.702	0.022	0.022	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.035	0.034	19.137	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.855	0.926	18.769	-0.318	-0.318	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.020	-0.014	24.005	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.013	-0.020	25.821	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.001	0.002	23.407	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.001	-0.015	26.979	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.960	0.978	29.093	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.006	0.000	28.847	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.015	0.006	27.058	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.017	-0.007	31.503	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.046	-0.022	34.524	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.012	-0.020	31.507	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.079	0.037	32.143	0.021	0.021	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.001	-0.021	32.826	0.012	0.012	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.051	-0.022	28.255	0.012	0.012	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.014	0.001	28.209	0.032	0.032	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.013	0.014	29.600	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.821	0.893	25.476	-0.374	-0.374	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.036	-0.021	29.090	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.038	-0.010	32.308	0.008	0.008	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.055	-0.006	31.557	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.062	0.009	34.854	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.033	-0.004	37.579	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.083	-0.051	37.819	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.069	0.026	33.259	0.016	0.016	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.898	-0.933	34.718	0.215	0.215	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.000	-0.003	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.773	-0.828	31.842	0.211	0.211	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.018	-0.022	28.350	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.008	0.000	26.764	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.021	-0.013	22.554	0.027	0.027	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.006	0.000	19.441	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.012	0.006	18.104	0.034	0.034	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.024	-0.019	12.307	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.820	-0.914	13.362	0.354	0.354	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.008	-0.006	7.956	0.115	0.115	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.902	0.970	7.883	1.419	1.419	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.024	0.004	3.548	0.287	0.585	0.002	-0.064	-0.236	0.000
98	A	102	GLN	0	-0.068	-0.020	2.663	-3.876	-1.833	0.421	-0.947	-1.517	-0.004
99	A	103	ALA	0	0.022	-0.001	4.241	-0.798	-0.534	-0.001	-0.028	-0.235	0.000
100	A	104	GLN	0	0.016	0.005	5.779	0.536	0.536	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.004	-0.005	8.368	0.147	0.147	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.022	-0.020	10.089	0.190	0.190	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.027	-0.010	8.112	0.120	0.120	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.030	-0.003	6.083	0.064	0.064	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.023	-0.008	7.371	0.354	0.354	0.000	0.000	0.000	0.000
106	A	110	GLN	0	0.004	0.010	10.687	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.034	-0.026	11.815	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.001	0.012	10.399	0.071	0.071	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.014	0.014	11.894	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.956	-0.992	11.930	1.121	1.121	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.007	-0.018	12.088	0.225	0.225	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.765	-0.899	13.720	1.446	1.446	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.893	0.964	8.076	-1.844	-1.844	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.000	-0.010	8.857	0.744	0.744	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.806	-0.907	11.076	1.868	1.868	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.084	-0.031	4.828	1.796	1.898	-0.001	-0.011	-0.090	0.000
117	A	121	TYR	0	-0.003	-0.002	6.962	0.300	0.300	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.011	0.015	10.931	-0.404	-0.404	0.000	0.000	0.000	0.000
119	A	123	PRO	0	-0.057	-0.025	12.654	0.262	0.262	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.013	-0.015	14.993	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.038	0.025	16.137	0.090	0.090	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.014	0.013	17.556	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.038	-0.001	19.309	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.045	0.011	19.976	0.072	0.072	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.021	0.011	20.475	0.018	0.018	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.040	0.040	16.385	0.064	0.064	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.902	0.930	10.235	-2.112	-2.112	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.059	-0.022	13.423	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.906	-0.950	17.239	0.592	0.592	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.001	-0.003	20.197	0.057	0.057	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.006	0.004	20.215	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.840	-0.893	23.569	0.463	0.463	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.867	-0.926	26.626	0.430	0.430	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.032	-0.009	23.011	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.014	-0.003	25.591	0.033	0.033	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.027	0.008	23.124	0.016	0.016	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.006	0.017	19.474	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.015	-0.018	18.674	0.018	0.018	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.839	0.921	9.397	-2.803	-2.803	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.009	0.020	14.337	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.023	-0.015	8.756	0.275	0.275	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.026	-0.001	10.305	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.015	-0.019	6.548	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.917	-0.983	7.632	-2.464	-2.464	0.000	0.000	0.000	0.000
145	A	149	CYM	-1	-0.858	-0.902	10.423	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.020	0.034	12.742	0.018	0.018	0.000	0.000	0.000	0.000
147	A	151	GLY	0	-0.007	-0.009	13.213	0.075	0.075	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.031	-0.023	12.199	0.020	0.020	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.012	0.002	11.210	0.033	0.033	0.000	0.000	0.000	0.000
150	A	154	ILE	0	-0.009	0.005	13.019	0.059	0.059	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.019	0.021	15.266	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.046	-0.040	16.051	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.052	0.019	17.500	0.014	0.014	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.018	-0.004	20.835	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.075	0.041	24.657	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.015	-0.015	26.743	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.743	0.894	28.860	-0.364	-0.364	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.022	-0.036	29.833	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.018	0.004	29.325	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.692	-0.817	30.366	0.327	0.327	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.042	-0.004	26.692	0.004	0.004	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.017	-0.006	29.131	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.017	-0.001	31.483	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.021	0.017	23.762	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.017	0.005	27.720	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.056	-0.028	29.210	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.015	0.008	24.551	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.006	0.004	23.385	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.014	0.016	27.007	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.013	0.013	29.861	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.021	-0.001	20.945	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.027	-0.030	24.715	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.010	0.004	27.120	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	178	THR	0	-0.051	-0.040	29.988	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	179	CYS	0	-0.076	-0.028	25.553	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.889	0.961	28.153	-0.206	-0.206	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.054	-0.013	30.061	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.908	-0.950	33.030	0.120	0.120	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.065	-0.059	35.364	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-1.029	-1.001	38.130	0.140	0.140	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.017	0.024	33.904	0.008	0.008	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.004	-0.010	35.612	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.035	-0.023	35.923	0.014	0.014	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.019	0.031	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.020	-0.008	37.188	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	190	PHE	0	0.071	0.018	34.074	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.909	-0.956	39.510	0.176	0.176	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.069	-0.056	42.517	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.078	0.052	39.657	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.043	0.011	41.702	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.840	0.923	43.550	-0.163	-0.163	0.000	0.000	0.000	0.000
192	A	196	HIS	0	-0.015	-0.003	45.242	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.004	-0.004	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	PRO	0	0.012	0.009	43.916	0.009	0.009	0.000	0.000	0.000	0.000
195	A	199	PRO	0	-0.015	-0.001	42.454	0.001	0.001	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.017	0.002	44.044	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.905	-0.951	44.132	0.179	0.179	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.062	-0.049	43.498	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.006	0.023	40.303	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.039	0.038	38.734	0.009	0.009	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.019	-0.008	33.616	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.047	-0.007	33.413	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.904	-0.952	31.182	0.362	0.362	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.045	-0.032	25.358	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.016	0.001	27.887	0.022	0.022	0.000	0.000	0.000	0.000
206	A	210	PRO	0	-0.031	-0.020	23.741	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.851	-0.938	25.934	0.381	0.381	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.938	-0.977	24.685	0.532	0.532	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.023	-0.005	23.529	0.051	0.051	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.002	0.011	22.372	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.033	0.027	18.654	0.075	0.075	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.002	0.016	18.211	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.870	0.945	17.270	-0.626	-0.626	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.873	0.937	18.738	-0.557	-0.557	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.017	-0.009	21.545	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.000	-0.010	22.855	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.027	-0.014	25.783	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.756	-0.875	28.569	0.215	0.215	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.946	0.954	30.129	-0.151	-0.151	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.885	-0.956	31.816	0.156	0.156	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.988	1.023	31.877	-0.198	-0.198	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.042	0.010	32.005	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.017	0.001	35.686	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.011	0.011	37.103	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.004	0.006	34.667	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.913	0.931	38.635	-0.159	-0.159	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.043	-0.027	41.305	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.027	0.011	40.997	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.052	-0.011	42.930	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.087	-0.046	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.013	-0.033	48.006	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.019	-0.010	51.538	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.025	-0.016	53.122	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.750	-0.842	52.919	0.095	0.095	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.896	-0.950	52.690	0.096	0.096	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.772	0.895	48.103	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	241	ASN	0	-0.023	-0.021	46.068	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.027	0.024	42.072	0.007	0.007	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.017	-0.013	39.399	0.003	0.003	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.861	0.905	32.602	-0.215	-0.215	0.000	0.000	0.000	0.000
241	A	245	VAL	0	0.078	0.040	33.384	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	GLN	0	0.051	0.034	35.534	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.016	0.012	37.293	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.002	0.009	31.171	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	VAL	0	0.020	0.014	34.054	0.007	0.007	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.003	0.005	35.296	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.099	-0.068	32.720	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	ILE	0	0.025	0.003	29.861	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	TRP	0	0.004	0.008	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.871	0.922	36.460	-0.169	-0.169	0.000	0.000	0.000	0.000
251	A	255	HIS	0	0.002	-0.004	34.028	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	256	VAL	0	0.031	-0.006	32.133	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.004	0.009	34.747	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.845	-0.908	37.548	0.170	0.170	0.000	0.000	0.000	0.000
255	A	259	VAL	0	-0.047	-0.002	32.666	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.029	-0.020	35.858	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.862	0.918	37.318	-0.164	-0.164	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.039	0.000	38.005	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.781	0.888	32.136	-0.284	-0.284	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.072	-0.034	33.728	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.022	0.017	39.752	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.008	-0.007	42.489	0.008	0.008	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.857	0.930	42.490	-0.195	-0.195	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.043	-0.009	44.696	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.918	0.954	44.622	-0.175	-0.175	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.022	0.020	39.814	0.006	0.006	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.023	-0.022	40.153	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.002	0.009	35.972	0.013	0.013	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.015	-0.005	35.744	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.010	-0.016	35.267	0.006	0.006	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.041	0.028	33.345	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.033	-0.012	34.286	0.010	0.010	0.000	0.000	0.000	0.000
273	A	277	ASN	0	0.048	0.008	36.128	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.053	0.013	37.362	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.771	0.878	35.304	-0.276	-0.276	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.030	-0.023	41.014	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.830	0.896	41.731	-0.198	-0.198	0.000	0.000	0.000	0.000
278	A	282	MET	0	0.005	0.044	42.782	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.024	-0.001	46.756	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	284	PRO	0	-0.020	-0.008	50.147	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	285	PRO	0	0.024	-0.002	45.153	0.004	0.004	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.005	0.002	42.740	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.018	-0.006	41.676	0.003	0.003	0.000	0.000	0.000	0.000
284	A	288	HIS	0	0.021	-0.007	36.161	0.002	0.002	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.044	0.021	36.655	0.009	0.009	0.000	0.000	0.000	0.000
286	A	290	ALA	0	-0.061	-0.021	37.743	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	MET	0	-0.008	-0.001	31.545	0.010	0.010	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.060	0.035	34.515	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.093	-0.075	32.651	0.016	0.016	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.042	-0.022	35.430	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	295	ALA	0	0.007	0.006	35.447	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	296	THR	0	-0.002	-0.005	37.553	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.016	0.003	35.959	0.013	0.013	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.020	0.004	39.231	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	299	PHE	0	0.044	0.017	40.038	0.009	0.009	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.012	0.032	41.518	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.048	-0.040	42.132	0.009	0.009	0.000	0.000	0.000	0.000
298	A	302	VAL	0	-0.019	0.016	43.182	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.868	-0.942	45.224	0.145	0.145	0.000	0.000	0.000	0.000
300	A	304	ALA	0	0.058	0.014	45.553	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.982	-0.995	46.125	0.126	0.126	0.000	0.000	0.000	0.000
302	A	306	TRP	0	-0.056	-0.023	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.974	-0.980	44.594	0.135	0.135	0.000	0.000	0.000	0.000
304	A	308	LYS	1	0.962	1.004	45.076	-0.128	-0.128	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.899	-0.950	43.791	0.132	0.132	0.000	0.000	0.000	0.000
306	A	310	PHE	0	0.003	-0.014	39.522	0.002	0.002	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.017	-0.032	41.618	0.005	0.005	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.915	-0.964	44.003	0.132	0.132	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.041	0.036	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.037	-0.022	41.639	0.005	0.005	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.008	0.006	43.726	0.001	0.001	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.044	0.018	44.237	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	LEU	0	0.033	0.015	39.198	0.002	0.002	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.827	0.917	42.989	-0.142	-0.142	0.000	0.000	0.000	0.000
315	A	319	THR	0	0.017	-0.001	45.119	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.030	-0.022	42.950	0.002	0.002	0.000	0.000	0.000	0.000
317	A	321	LEU	0	-0.037	-0.024	40.114	0.005	0.005	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.942	-0.938	44.104	0.137	0.137	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.890	0.939	46.290	-0.145	-0.145	0.000	0.000	0.000	0.000
320	A	324	THR	0	0.042	0.022	48.104	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.982	-0.985	50.645	0.117	0.117	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.944	-0.969	50.755	0.136	0.136	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.864	-0.954	50.317	0.157	0.157	0.000	0.000	0.000	0.000
324	A	328	HIS	0	0.025	0.009	45.614	0.003	0.003	0.000	0.000	0.000	0.000
325	A	329	ASN	0	-0.020	-0.008	46.563	0.013	0.013	0.000	0.000	0.000	0.000
326	A	330	HIS	0	-0.003	0.007	48.061	0.006	0.006	0.000	0.000	0.000	0.000
327	A	331	GLU	-1	-0.899	-0.959	44.747	0.189	0.189	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.004	-0.011	41.251	0.007	0.007	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.004	0.018	44.297	0.006	0.006	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.934	0.964	46.792	-0.151	-0.151	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.012	0.006	42.895	0.002	0.002	0.000	0.000	0.000	0.000
332	A	336	MET	0	-0.026	-0.029	41.393	0.006	0.006	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.052	-0.020	43.144	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	338	CYS	0	-0.075	-0.037	43.336	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	339	LEU	0	0.000	-0.016	37.795	0.002	0.002	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.010	0.001	39.102	0.013	0.013	0.000	0.000	0.000	0.000
337	A	341	GLU	-1	-0.939	-0.953	42.456	0.176	0.176	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.080	-0.030	40.249	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	343	GLU	-1	-0.907	-0.957	40.362	0.202	0.202	0.000	0.000	0.000	0.000
340	A	344	PRO	0	-0.023	-0.010	34.755	0.004	0.004	0.000	0.000	0.000	0.000
341	A	345	GLN	0	0.011	-0.008	35.152	0.020	0.020	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.834	-0.924	36.223	0.192	0.192	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.015	0.004	34.817	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	348	LEU	0	-0.017	0.008	31.644	0.015	0.015	0.000	0.000	0.000	0.000
345	A	349	SER	0	-0.020	-0.015	31.862	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	350	PHE	0	0.015	0.006	30.515	0.018	0.018	0.000	0.000	0.000	0.000
347	A	351	THR	0	0.032	0.024	28.844	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.031	-0.021	29.626	0.003	0.003	0.000	0.000	0.000	0.000
349	A	353	TRP	0	-0.002	-0.003	21.912	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	354	CYS	0	-0.056	-0.036	28.468	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.899	0.943	30.767	-0.227	-0.227	0.000	0.000	0.000	0.000
352	A	356	LEU	0	0.024	0.011	28.925	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.034	0.024	29.657	0.003	0.003	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.066	0.021	24.072	0.001	0.001	0.000	0.000	0.000	0.000
355	A	359	TYR	0	0.008	-0.001	21.497	0.021	0.021	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.891	-0.953	25.253	0.205	0.205	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.049	-0.011	23.837	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	362	ASP	-1	-0.792	-0.892	23.844	0.213	0.213	0.000	0.000	0.000	0.000
359	A	363	PHE	0	0.024	-0.014	21.232	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	364	GLY	0	-0.020	-0.008	24.631	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	365	TRP	0	-0.035	-0.012	19.181	-0.042	-0.042	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.032	0.019	22.481	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	367	LYS	1	0.849	0.929	22.971	-0.172	-0.172	0.000	0.000	0.000	0.000
364	A	368	PRO	0	-0.038	-0.005	19.797	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.062	-0.028	15.765	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	370	SER	0	-0.027	-0.041	16.285	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	371	ALA	0	0.024	0.015	17.995	0.033	0.033	0.000	0.000	0.000	0.000
368	A	372	CYS	0	-0.081	-0.023	16.001	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	373	THR	0	-0.003	-0.015	18.039	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	374	THR	0	0.011	0.006	15.321	0.063	0.063	0.000	0.000	0.000	0.000
371	A	375	THR	0	-0.032	-0.024	17.070	-0.142	-0.142	0.000	0.000	0.000	0.000
372	A	376	PHE	0	0.012	0.008	19.442	0.009	0.009	0.000	0.000	0.000	0.000
373	A	377	PRO	0	0.025	0.023	21.849	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	378	LYS	1	0.877	0.938	23.490	-0.452	-0.452	0.000	0.000	0.000	0.000
375	A	379	ARG	1	0.948	0.973	26.781	-0.352	-0.352	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.016	-0.002	28.366	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	381	ALA	0	0.035	0.021	27.600	-0.025	-0.025	0.000	0.000	0.000	0.000
378	A	382	ALA	0	0.000	-0.001	26.710	0.039	0.039	0.000	0.000	0.000	0.000
379	A	383	LEU	0	0.016	0.014	23.707	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	384	LEU	0	-0.058	-0.025	26.500	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	385	MET	0	0.025	0.005	22.022	0.010	0.010	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.849	-0.923	26.585	0.275	0.275	0.000	0.000	0.000	0.000
383	A	387	THR	0	0.028	0.026	25.105	0.043	0.043	0.000	0.000	0.000	0.000
384	A	388	ARG	1	0.910	0.980	20.940	-0.306	-0.306	0.000	0.000	0.000	0.000
385	A	389	SER	0	0.009	0.002	25.227	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	390	GLY	0	-0.006	0.020	28.620	-0.018	-0.018	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.972	-0.984	30.516	0.166	0.166	0.000	0.000	0.000	0.000
388	A	392	GLY	0	-0.007	-0.072	29.674	0.014	0.014	0.000	0.000	0.000	0.000
389	A	393	VAL	0	-0.072	-0.054	29.007	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.818	-0.894	22.179	0.490	0.490	0.000	0.000	0.000	0.000
391	A	395	ALA	0	-0.009	-0.021	25.944	0.000	0.000	0.000	0.000	0.000	0.000
392	A	396	TRP	0	0.014	-0.012	17.562	0.029	0.029	0.000	0.000	0.000	0.000
393	A	397	LEU	0	0.032	-0.002	23.680	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	398	PRO	0	0.031	0.012	23.429	0.017	0.017	0.000	0.000	0.000	0.000
395	A	399	MET	0	-0.020	-0.010	24.415	-0.047	-0.047	0.000	0.000	0.000	0.000
396	A	400	ALA	0	0.034	0.029	24.948	0.037	0.037	0.000	0.000	0.000	0.000
397	A	401	GLU	-1	-0.939	-0.977	21.488	0.510	0.510	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.886	-0.957	25.127	0.284	0.284	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.813	-0.913	28.523	0.286	0.286	0.000	0.000	0.000	0.000
400	A	404	MET	0	-0.035	-0.018	23.081	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.011	-0.012	26.948	-0.015	-0.015	0.000	0.000	0.000	0.000
402	A	406	MET	0	-0.065	-0.026	28.078	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.035	0.000	28.178	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	408	PRO	0	0.045	0.035	31.373	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.046	0.000	30.538	0.012	0.012	0.000	0.000	0.000	0.000
406	A	410	GLU	-1	-0.912	-0.940	30.362	0.181	0.181	0.000	0.000	0.000	0.000
407	A	411	LEU	0	0.009	0.013	29.304	0.004	0.004	0.000	0.000	0.000	0.000
408	A	412	LEU	0	0.018	-0.001	26.046	0.020	0.020	0.000	0.000	0.000	0.000
409	A	413	SER	0	-0.048	-0.029	25.577	0.012	0.012	0.000	0.000	0.000	0.000
410	A	414	LEU	0	-0.059	-0.022	26.077	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	415	VAL	0	-0.046	0.005	20.569	0.027	0.027	0.000	0.000	0.000	0.000
412	A	416	ASP	-1	-0.821	-0.917	19.969	0.359	0.359	0.000	0.000	0.000	0.000
413	A	417	SER	0	-0.034	-0.020	15.256	0.060	0.060	0.000	0.000	0.000	0.000
414	A	418	ASP	-1	-0.826	-0.883	14.886	0.443	0.443	0.000	0.000	0.000	0.000
415	A	419	PHE	0	-0.037	-0.035	13.992	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	420	SER	0	-0.075	-0.028	13.770	-0.033	-0.033	0.000	0.000	0.000	0.000
417	A	421	LYS	1	0.929	0.949	15.520	-0.341	-0.341	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)