FMO DATABASE

FMODB ID: J2QQ9

Calculation Name: 1ULZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULZ

Chain ID: A

ChEMBL ID:

UniProt ID: O67483

Base Structure: X-ray

Registration Date: 2023-09-27

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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8431976.862736
FMO2-HF: Nuclear repulsion	8254328.796713
FMO2-HF: Total energy	-177648.066023
FMO2-MP2: Total energy	-178166.747553

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:1:MET)

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

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.
-8.022	1.439	2.769	-4.743	-7.487	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.028

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	ASN	0	-0.092	-0.074	3.146	0.568	2.703	0.010	-0.821	-1.324	-0.001
4	A	4	LYS	1	0.819	0.910	6.129	0.824	0.824	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.014	0.004	7.442	-0.357	-0.357	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.024	0.026	9.570	0.224	0.224	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.029	-0.029	11.788	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.001	0.003	14.483	0.047	0.047	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.053	-0.055	16.028	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.833	0.876	19.230	0.120	0.120	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.011	22.228	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.774	-0.904	23.654	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.057	0.042	18.892	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.032	0.024	18.770	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.033	-0.014	19.040	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.788	0.896	18.641	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.001	-0.010	13.951	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.035	0.018	15.634	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.932	0.970	17.030	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.007	0.008	15.072	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	CYS	0	0.005	0.003	12.588	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.952	0.975	13.707	0.086	0.086	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.919	-0.952	16.421	0.082	0.082	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.075	-0.034	10.290	0.048	0.048	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.024	0.006	12.312	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.056	-0.026	8.000	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.010	0.007	10.581	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.037	-0.054	11.809	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.028	0.012	12.726	0.045	0.045	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.020	-0.013	14.762	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.013	0.023	16.712	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.009	-0.015	19.377	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.053	0.052	23.057	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.894	-0.966	26.293	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	-0.004	29.183	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.840	-0.896	26.831	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.014	0.006	27.377	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.063	-0.023	28.166	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.033	0.017	26.085	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.925	0.950	25.864	0.053	0.053	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.070	0.012	20.277	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.024	21.409	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.865	0.933	22.764	0.061	0.061	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.095	-0.051	21.954	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.028	17.782	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.877	-0.910	16.270	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.806	-0.862	14.615	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.001	-0.011	17.968	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.064	-0.059	16.597	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.004	0.016	20.767	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.010	-0.009	18.879	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.008	0.018	23.066	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.098	-0.046	24.960	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.804	-0.892	27.807	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.013	-0.012	27.399	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.046	0.022	26.348	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.752	-0.878	24.643	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.070	-0.062	22.047	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.013	-0.010	20.016	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.006	0.008	20.092	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.075	-0.020	20.997	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.957	0.970	17.439	0.243	0.243	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.022	-0.002	15.826	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.856	0.919	16.784	0.170	0.170	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.022	0.011	13.767	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.018	0.018	11.632	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.016	0.003	12.317	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.034	0.037	14.295	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	-0.001	9.391	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.027	-0.011	8.613	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-1.004	-0.988	10.825	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.034	-0.020	11.948	0.043	0.043	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.023	-0.008	9.012	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.043	-0.029	8.042	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.727	-0.839	2.616	-5.841	-3.665	0.650	-1.023	-1.803	-0.007
76	A	76	ALA	0	0.031	0.013	3.464	-2.942	-2.336	0.018	-0.341	-0.283	-0.002
77	A	77	ILE	0	0.014	0.007	5.860	0.731	0.731	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.005	0.005	9.500	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.028	0.019	11.822	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.005	0.024	14.934	0.053	0.053	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.042	-0.050	17.040	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.015	0.014	20.003	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.010	-0.014	20.239	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.020	-0.006	17.180	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.033	-0.007	16.365	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.828	-0.920	16.462	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.006	0.020	17.893	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.071	0.019	16.903	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.911	-0.961	16.497	-0.287	-0.287	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.007	-0.016	13.409	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.031	0.025	12.405	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.834	0.903	11.819	0.242	0.242	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.010	-0.008	12.325	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.050	-0.014	9.018	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.904	-0.944	7.828	-0.891	-0.891	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.892	-0.931	7.640	-0.495	-0.495	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.054	-0.015	9.309	0.069	0.069	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.032	-0.018	5.046	0.173	0.173	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.043	-0.017	4.326	0.304	0.849	0.046	-0.137	-0.454	-0.001
100	A	100	THR	0	-0.029	-0.027	2.277	-2.917	-0.369	1.894	-1.871	-2.572	-0.017
101	A	101	PHE	0	-0.002	-0.003	4.790	0.594	0.673	-0.001	-0.013	-0.065	0.000
102	A	102	ILE	0	-0.037	-0.030	7.150	0.205	0.205	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.018	-0.015	8.770	0.108	0.108	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.026	0.001	10.390	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.063	0.035	11.591	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.091	0.025	12.817	0.094	0.094	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.947	0.972	14.801	0.301	0.301	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.012	0.007	16.204	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.010	-0.006	14.229	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.942	-0.980	18.239	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.081	-0.030	20.746	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.008	-0.026	21.059	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.021	0.026	22.676	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.914	-0.947	23.987	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.935	0.958	24.840	0.109	0.109	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.008	0.006	29.088	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.987	0.999	26.161	0.101	0.101	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.027	-0.022	25.951	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.969	0.996	27.584	0.053	0.053	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.925	-0.968	30.660	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.076	-0.031	25.299	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.027	0.002	24.629	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.973	1.005	28.740	0.036	0.036	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.900	0.941	30.936	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.071	0.070	27.555	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.023	-0.003	29.540	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.071	-0.032	28.193	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.009	0.015	31.572	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.044	0.019	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.005	-0.004	35.603	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.035	0.003	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.076	0.006	41.464	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.028	-0.009	43.517	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.962	-0.960	41.967	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.026	0.013	42.929	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.073	-0.046	43.746	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.014	0.006	47.118	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.904	0.959	50.007	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.023	52.581	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.057	0.032	54.488	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.838	-0.926	56.402	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.860	-0.933	50.197	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.031	0.014	51.789	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.840	0.915	52.678	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.059	-0.031	53.764	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.030	0.028	46.442	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.019	-0.006	49.505	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.805	0.892	50.999	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.944	-0.958	48.318	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.057	-0.010	45.493	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.000	0.006	47.078	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.037	-0.004	48.808	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.015	-0.021	48.572	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.019	0.004	47.834	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.043	-0.016	43.952	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.018	0.026	47.631	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.947	0.963	41.572	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.042	0.018	47.710	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.107	-0.059	43.700	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.020	0.021	45.683	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.027	0.016	48.342	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.000	-0.004	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.034	0.025	52.985	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.017	-0.011	52.133	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.872	0.924	45.827	0.039	0.039	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.028	0.007	47.751	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.006	-0.004	44.553	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.855	0.934	48.329	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.026	0.018	49.095	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.030	0.008	51.283	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.851	0.877	51.125	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.003	0.005	54.472	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.784	-0.901	56.826	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.863	-0.922	58.060	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.877	-0.942	56.314	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.004	0.002	53.286	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.018	0.008	56.112	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.928	0.965	59.165	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.025	-0.014	54.661	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.044	0.005	53.423	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.944	-0.969	56.338	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.112	-0.079	57.927	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.004	-0.008	53.770	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.008	-0.011	55.860	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.983	1.003	57.156	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.874	-0.936	55.778	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.025	-0.008	54.699	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.917	-0.956	56.327	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.904	0.955	59.569	0.021	0.021	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.032	0.000	56.142	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.076	-0.035	57.059	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.025	0.011	54.584	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.948	0.979	50.890	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.057	0.025	51.667	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.891	-0.962	46.908	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.027	-0.012	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.016	0.021	42.496	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.012	-0.021	46.181	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.926	-0.967	41.329	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.962	0.996	43.133	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.008	-0.004	43.431	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.016	-0.009	40.249	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.782	-0.891	42.865	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.011	-0.010	44.318	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.018	0.021	39.120	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.869	0.929	37.541	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.054	-0.029	29.711	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.009	-0.014	32.054	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.741	-0.859	27.141	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.006	-0.020	26.009	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.011	0.017	19.770	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	-0.011	18.998	0.014	0.014	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.006	-0.006	15.079	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.044	0.030	15.520	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.696	-0.820	11.863	0.411	0.411	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.912	0.943	5.663	-0.275	-0.275	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.069	-0.042	9.447	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.011	0.018	13.576	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.096	-0.035	16.096	-0.073	-0.073	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.006	-0.017	16.841	0.019	0.019	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.028	-0.017	19.181	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.017	-0.015	21.026	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.034	-0.032	20.741	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.023	-0.004	24.482	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.734	-0.831	26.947	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.787	0.869	23.561	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.807	-0.872	30.413	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.029	-0.014	29.619	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.006	-0.031	33.375	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.003	0.020	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.009	-0.003	34.193	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.996	1.009	36.111	0.048	0.048	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.899	0.957	37.588	0.037	0.037	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.033	0.009	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.048	-0.017	32.480	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.837	0.922	28.106	0.051	0.051	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.018	0.002	33.370	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.042	0.004	34.784	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.816	-0.890	30.446	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.006	0.001	32.899	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.024	0.024	29.777	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.032	0.009	31.699	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.029	-0.048	32.661	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.013	-0.011	35.293	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.014	-0.009	37.361	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.058	-0.007	33.733	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.049	0.020	37.662	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.038	0.000	35.697	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.847	-0.930	35.237	0.029	0.029	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.836	0.910	36.093	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.835	0.914	31.207	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.808	-0.908	30.028	0.055	0.055	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.086	-0.011	31.436	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.073	0.009	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.054	0.033	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.013	-0.026	27.191	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.021	-0.004	27.861	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.011	-0.025	24.238	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.002	-0.003	22.841	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.814	0.911	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.005	-0.007	24.862	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.009	0.004	20.240	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.906	0.947	19.972	-0.102	-0.102	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.961	-0.957	20.746	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.062	-0.031	19.972	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.020	-0.007	17.630	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.070	-0.073	15.775	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.003	-0.003	9.656	0.058	0.058	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.004	-0.011	9.557	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.002	-0.019	12.970	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.017	0.038	16.007	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.037	0.005	19.033	0.025	0.025	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.049	0.014	22.798	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.773	-0.907	25.619	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.015	-0.014	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.007	0.007	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.004	-0.023	35.812	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.723	-0.859	38.129	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.018	-0.030	41.842	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.927	-0.962	44.007	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.046	-0.017	40.071	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.097	-0.023	38.837	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.020	-0.012	32.957	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.053	-0.030	35.404	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.001	-0.012	26.577	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.059	-0.029	30.910	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.911	-0.977	27.411	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.009	-0.003	20.200	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.068	-0.009	22.215	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.025	-0.024	17.394	0.016	0.016	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.867	0.930	16.421	0.077	0.077	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.019	0.013	16.657	0.030	0.030	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.026	-0.019	18.276	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.002	-0.004	22.074	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.684	-0.839	24.298	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	296	HIS	0	-0.082	-0.040	21.214	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.043	0.014	23.605	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.033	0.026	25.310	0.010	0.010	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.062	0.026	24.501	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.790	-0.869	20.576	0.040	0.040	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.054	-0.023	24.665	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.025	0.006	28.219	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.016	-0.015	24.853	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.026	-0.006	25.620	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.042	-0.013	19.666	0.018	0.018	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.848	-0.926	18.178	0.065	0.065	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.035	0.002	17.235	0.034	0.034	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.014	0.007	14.941	0.022	0.022	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.868	0.925	13.570	-0.132	-0.132	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.008	-0.008	12.446	0.092	0.092	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.026	0.019	11.630	0.111	0.111	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.027	0.006	8.188	0.067	0.067	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.969	0.999	7.432	-0.072	-0.072	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.016	0.002	7.813	0.514	0.514	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.063	-0.023	5.611	0.253	0.253	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.009	0.000	3.303	0.157	1.123	0.148	-0.490	-0.624	0.004
317	A	317	GLY	0	-0.046	-0.020	4.264	0.704	1.110	0.004	-0.047	-0.362	0.000
318	A	318	GLU	-1	-0.958	-0.971	6.136	0.314	0.314	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.039	-0.016	9.230	-0.148	-0.148	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.002	-0.012	12.645	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.063	-0.037	15.025	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.022	-0.005	17.774	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.989	0.996	20.460	-0.172	-0.172	0.000	0.000	0.000	0.000
324	A	324	GLN	0	0.101	0.036	23.047	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.957	-0.977	25.150	0.098	0.098	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.894	-0.957	24.317	0.141	0.141	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.063	-0.021	23.904	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.882	0.953	26.528	-0.087	-0.087	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.005	0.000	27.982	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.020	-0.011	31.447	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.022	0.021	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.030	-0.017	34.408	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.010	-0.006	31.124	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.023	-0.007	33.152	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.835	-0.942	28.098	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	336	CYS	0	-0.042	-0.003	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.834	0.897	28.145	0.047	0.047	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.011	0.023	33.353	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.007	0.005	33.287	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.037	0.007	35.584	0.004	0.004	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.881	-0.974	36.848	-0.048	-0.048	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.847	-0.926	40.007	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	343	PRO	0	-0.006	-0.013	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.873	0.954	43.818	0.020	0.020	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.856	0.938	46.258	0.030	0.030	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.062	-0.049	44.282	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.003	-0.014	39.592	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.003	0.026	40.080	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.052	0.013	37.498	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	SER	0	-0.043	-0.016	39.399	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.007	-0.011	37.761	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.883	0.951	39.154	0.035	0.035	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.041	0.017	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.025	0.005	35.972	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.983	-1.003	39.530	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.830	0.903	41.373	0.016	0.016	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.007	-0.063	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.039	-0.002	39.244	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.010	-0.003	33.399	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.017	0.030	36.553	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.037	-0.001	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.009	-0.001	35.630	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.006	-0.011	35.484	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.005	0.003	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.022	0.011	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.784	0.878	22.933	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.009	0.000	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.836	-0.892	23.961	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	369	HIS	0	0.034	0.049	27.287	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.011	-0.004	26.244	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.003	0.006	28.156	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.033	-0.028	31.947	0.004	0.004	0.000	0.000	0.000	0.000
373	A	373	ARG	1	0.995	1.006	34.725	0.026	0.026	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.062	-0.036	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	PHE	0	-0.017	0.003	30.144	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.887	-0.957	33.589	-0.055	-0.055	0.000	0.000	0.000	0.000
377	A	377	VAL	0	-0.030	0.004	33.348	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.027	0.016	31.846	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	PRO	0	-0.021	-0.025	34.297	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	TYR	0	-0.003	-0.009	30.813	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.032	-0.028	26.608	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.896	-0.935	27.683	-0.084	-0.084	0.000	0.000	0.000	0.000
383	A	383	SER	0	0.023	0.001	30.800	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.033	0.003	28.231	0.007	0.007	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.066	-0.034	31.215	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.046	-0.042	30.269	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.840	0.936	24.147	0.054	0.054	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.001	0.005	30.268	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	ILE	0	0.011	-0.005	28.108	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.026	-0.008	32.003	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	TRP	0	-0.013	-0.015	32.291	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.010	-0.006	34.480	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	PRO	0	0.008	0.011	37.061	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	THR	0	-0.027	-0.035	38.911	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	TRP	0	0.022	0.004	37.614	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.887	-0.951	40.927	0.004	0.004	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.837	-0.905	41.534	0.017	0.017	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.008	-0.007	37.543	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.013	0.006	39.403	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.809	-0.909	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.831	0.921	37.697	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	402	MET	0	0.016	0.009	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.845	0.914	39.390	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.019	0.015	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.003	0.005	38.051	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.018	-0.027	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.921	-0.956	40.877	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	408	THR	0	-0.084	-0.035	41.500	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.016	-0.023	34.442	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.875	-0.926	40.657	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.018	-0.006	37.364	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	THR	0	0.034	0.026	41.322	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.046	0.038	42.246	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.062	-0.037	39.032	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.915	0.977	42.390	0.029	0.029	0.000	0.000	0.000	0.000
416	A	416	THR	0	0.031	0.006	39.095	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	THR	0	0.018	0.004	37.312	0.002	0.002	0.000	0.000	0.000	0.000
418	A	418	ILE	0	0.050	0.029	39.077	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	PRO	0	0.005	0.000	41.383	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.017	0.021	41.167	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.003	-0.012	37.349	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.002	0.001	41.633	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.034	-0.027	44.308	0.003	0.003	0.000	0.000	0.000	0.000
424	A	424	ILE	0	-0.005	0.003	41.110	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	MET	0	-0.052	-0.019	39.314	0.002	0.002	0.000	0.000	0.000	0.000
426	A	426	LYS	1	0.908	0.952	44.033	0.009	0.009	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.767	-0.850	46.791	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.981	0.983	47.675	0.005	0.005	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.857	-0.919	47.581	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	430	PHE	0	0.024	0.004	39.179	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.899	0.955	43.936	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.047	-0.009	45.708	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	GLY	0	-0.015	-0.007	42.886	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	LYS	1	0.810	0.898	43.217	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	PHE	0	0.051	0.011	37.961	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	THR	0	0.018	0.015	41.058	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	THR	0	0.004	-0.020	37.465	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.869	0.971	40.182	0.019	0.019	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.005	-0.016	42.295	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.028	0.013	41.026	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.991	-0.981	44.703	-0.023	-0.023	0.000	0.000	0.000	0.000
442	A	442	GLU	-1	-0.956	-0.993	47.022	-0.014	-0.014	0.000	0.000	0.000	0.000
443	A	443	HIS	1	0.775	0.872	47.198	0.014	0.014	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.031	0.010	48.659	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.872	-0.942	50.395	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	446	VAL	0	-0.007	0.002	45.769	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	PHE	0	-0.057	-0.037	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.976	-0.975	48.580	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	449	TYR	0	0.002	-0.015	46.114	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	GLU	-1	-0.947	-0.957	51.452	-0.012	-0.012	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.932	-0.967	48.001	-0.024	-0.024	0.000	0.000	0.000	0.000

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