FMO DATABASE

FMODB ID: 4LL3N

Calculation Name: 3IPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPL

Chain ID: A

ChEMBL ID:

UniProt ID: P63526

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	OptHSide
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	445
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8199145.749218
FMO2-HF: Nuclear repulsion	8022335.527491
FMO2-HF: Total energy	-176810.221728
FMO2-MP2: Total energy	-177322.472006

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:LEU)

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

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.
-7.167	0.38	2.965	-3.694	-6.82	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.004

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	PHE	0	0.005	-0.009	2.903	-3.065	0.730	0.244	-2.062	-1.977	-0.003
4	A	4	TRP	0	0.026	0.002	3.979	0.089	0.352	-0.001	-0.017	-0.245	0.000
5	A	5	LEU	0	0.040	0.025	6.929	0.199	0.199	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.011	-0.006	7.647	0.306	0.306	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.969	0.990	5.712	0.185	0.185	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.005	-0.003	8.620	0.260	0.260	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.000	0.000	11.810	0.108	0.108	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.051	-0.014	8.969	0.235	0.235	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.050	-0.030	9.281	0.089	0.089	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.082	-0.051	12.997	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.070	0.043	16.007	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.011	-0.017	17.356	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.004	0.020	18.005	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.026	0.001	19.502	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	0.005	17.656	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.006	-0.002	19.167	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.020	-0.001	21.915	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.782	-0.894	25.757	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.064	-0.027	28.432	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.110	-0.050	31.238	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.901	-0.941	27.608	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.027	-0.039	25.608	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.089	-0.050	20.944	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.023	0.000	20.416	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.035	-0.022	14.358	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.013	0.016	16.039	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.017	0.010	17.723	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.034	0.034	15.929	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.015	-0.040	11.696	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.066	-0.030	15.312	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.816	-0.894	18.256	-0.321	-0.321	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.029	0.017	15.521	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.007	-0.013	14.905	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.072	-0.045	16.486	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.027	0.030	19.697	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.046	0.019	15.921	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.836	0.922	17.655	0.614	0.614	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.912	19.627	0.330	0.330	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.012	0.003	18.482	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.934	0.971	14.291	0.809	0.809	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.051	-0.019	19.576	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.011	0.009	22.806	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.096	-0.048	21.095	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.000	0.012	21.620	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.039	0.013	16.897	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.796	0.878	16.987	0.227	0.227	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.002	0.009	19.381	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.003	21.045	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.005	-0.010	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.021	-0.004	23.414	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.009	-0.008	21.905	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.784	-0.864	26.206	-0.180	-0.180	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.026	-0.019	25.436	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.021	-0.011	25.386	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.077	0.027	23.466	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.091	0.033	22.704	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.045	-0.022	23.006	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.027	0.005	18.332	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.011	-0.001	18.218	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.023	0.007	18.170	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.001	0.012	15.675	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.010	-0.008	13.113	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.019	-0.004	13.611	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.044	-0.019	15.272	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.000	-0.023	10.480	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.018	0.005	9.789	-0.228	-0.228	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.032	-0.008	11.706	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.064	-0.051	8.515	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.034	-0.004	12.247	0.103	0.103	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.816	-0.885	14.017	-0.385	-0.385	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.020	-0.015	15.428	0.049	0.049	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.035	0.023	17.697	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.049	-0.007	18.558	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.003	-0.005	22.456	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.013	-0.004	26.235	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.057	0.019	28.362	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.851	0.935	29.769	0.106	0.106	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.026	0.002	30.054	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.019	-0.029	33.747	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.088	0.019	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.006	0.003	35.161	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.835	-0.892	33.052	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.015	0.023	30.522	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.014	-0.011	30.329	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.020	-0.025	31.488	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.006	0.007	27.557	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.002	0.010	24.935	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.932	0.952	27.093	0.098	0.098	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.101	-0.045	27.647	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.013	-0.001	21.995	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.933	-0.947	23.522	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.005	0.006	22.621	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.004	-0.019	25.320	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	0.010	23.680	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.021	-0.008	24.889	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.033	0.014	22.136	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.066	-0.032	25.471	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.005	-0.023	25.480	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.046	-0.003	28.332	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.005	-0.015	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.004	0.010	30.344	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.950	-0.966	33.867	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.021	-0.018	31.901	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.969	0.974	34.783	0.091	0.091	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.027	-0.020	35.416	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.019	0.008	29.453	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.008	0.006	28.886	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.011	-0.015	29.165	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.003	0.005	27.453	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.024	-0.009	28.016	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.014	-0.021	24.207	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.900	-0.921	28.348	-0.182	-0.182	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.888	-0.942	24.828	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	148	GLU	-1	-0.793	-0.863	11.908	-0.754	-0.754	0.000	0.000	0.000	0.000
117	A	149	SER	0	-0.033	-0.044	9.041	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	150	PRO	0	-0.002	0.009	8.899	0.186	0.186	0.000	0.000	0.000	0.000
119	A	151	SER	0	0.063	0.008	7.038	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	152	ASN	0	-0.020	-0.009	9.764	0.094	0.094	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.027	-0.017	13.083	0.129	0.129	0.000	0.000	0.000	0.000
122	A	154	LEU	0	-0.031	-0.019	13.009	0.104	0.104	0.000	0.000	0.000	0.000
123	A	155	ASN	0	-0.082	-0.024	12.007	0.078	0.078	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.041	-0.020	10.176	0.131	0.131	0.000	0.000	0.000	0.000
125	A	157	SER	0	0.031	0.014	4.442	-0.422	-0.379	-0.001	-0.003	-0.039	0.000
126	A	158	PHE	0	-0.034	-0.004	2.330	-0.558	1.041	1.060	-0.590	-2.069	-0.004
127	A	159	ASN	0	0.014	-0.017	3.265	-2.335	-1.145	0.056	-0.629	-0.618	-0.005
128	A	160	LEU	0	-0.003	-0.011	2.376	-0.693	-0.077	1.608	-0.384	-1.841	0.001
129	A	161	ASP	-1	-0.831	-0.879	4.741	0.332	0.373	-0.001	-0.009	-0.031	0.000
130	A	162	ASP	-1	-0.855	-0.904	7.430	-1.032	-1.032	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.032	-0.035	9.391	0.043	0.043	0.000	0.000	0.000	0.000
132	A	164	ALA	0	-0.004	0.012	10.396	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.036	0.001	11.982	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.018	-0.005	15.667	0.033	0.033	0.000	0.000	0.000	0.000
135	A	167	MET	0	-0.040	-0.008	18.705	0.010	0.010	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.064	0.034	21.574	0.013	0.013	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.018	0.001	25.119	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	SER	0	-0.022	-0.028	27.177	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.009	0.002	30.716	0.004	0.004	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.029	-0.008	33.582	0.003	0.003	0.000	0.000	0.000	0.000
141	A	173	THR	0	0.016	0.002	31.941	0.003	0.003	0.000	0.000	0.000	0.000
142	A	174	GLY	0	0.055	0.023	33.933	0.006	0.006	0.000	0.000	0.000	0.000
143	A	175	PRO	0	-0.024	0.009	31.209	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.032	-0.019	29.676	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.866	0.938	26.054	0.049	0.049	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.009	0.012	22.885	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	179	VAL	0	0.010	-0.019	19.129	0.011	0.011	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.011	0.014	16.292	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	181	GLN	0	-0.002	-0.013	14.642	0.007	0.007	0.000	0.000	0.000	0.000
150	A	182	THR	0	0.032	0.006	9.701	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.001	0.000	6.359	0.018	0.018	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.850	0.887	6.347	-0.433	-0.433	0.000	0.000	0.000	0.000
153	A	185	ASN	0	-0.023	0.008	8.134	0.018	0.018	0.000	0.000	0.000	0.000
154	A	186	HIS	0	0.057	0.000	10.148	0.068	0.068	0.000	0.000	0.000	0.000
155	A	187	TYR	0	-0.026	-0.006	6.603	0.049	0.049	0.000	0.000	0.000	0.000
156	A	188	ALA	0	-0.017	-0.018	8.951	0.053	0.053	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.026	-0.017	11.464	0.015	0.015	0.000	0.000	0.000	0.000
158	A	190	ALA	0	-0.007	0.005	11.218	0.004	0.004	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.010	-0.013	10.329	0.009	0.009	0.000	0.000	0.000	0.000
160	A	192	GLY	0	0.063	0.047	13.392	0.014	0.014	0.000	0.000	0.000	0.000
161	A	193	CYS	0	-0.059	0.002	16.135	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.805	0.881	14.294	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.862	-0.926	17.396	0.137	0.137	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.004	-0.003	19.482	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	197	LEU	0	-0.034	-0.008	20.982	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.025	0.032	20.440	0.001	0.001	0.000	0.000	0.000	0.000
167	A	199	PHE	0	0.009	-0.013	14.632	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.864	-0.928	17.560	0.011	0.011	0.000	0.000	0.000	0.000
169	A	201	ARG	1	0.932	0.941	12.477	0.091	0.091	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.918	-0.936	18.133	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	203	THR	0	-0.031	-0.006	19.870	0.003	0.003	0.000	0.000	0.000	0.000
172	A	204	ASN	0	-0.002	-0.001	21.513	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	205	TRP	0	0.023	-0.006	19.112	0.013	0.013	0.000	0.000	0.000	0.000
174	A	206	LEU	0	0.009	0.014	23.392	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.021	-0.023	22.311	0.013	0.013	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.043	0.015	24.931	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	209	LEU	0	-0.048	-0.019	25.209	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	210	PRO	0	0.011	0.007	25.422	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.041	0.024	21.055	0.003	0.003	0.000	0.000	0.000	0.000
180	A	212	TYR	0	0.023	0.010	21.400	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	213	HIS	0	-0.008	-0.001	22.904	0.015	0.015	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.050	0.028	16.879	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	215	SER	0	0.013	0.008	19.694	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.012	0.029	21.770	0.004	0.004	0.000	0.000	0.000	0.000
185	A	217	LEU	0	0.034	0.004	16.176	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	218	SER	0	-0.037	-0.044	15.812	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	219	VAL	0	0.002	0.014	15.961	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	LEU	0	0.021	0.000	16.337	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.029	0.000	10.971	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.902	0.941	11.895	0.073	0.073	0.000	0.000	0.000	0.000
191	A	223	ALA	0	0.003	0.027	13.732	0.016	0.016	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.008	0.017	10.111	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.041	-0.007	7.898	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.853	-0.911	9.985	0.082	0.082	0.000	0.000	0.000	0.000
195	A	227	GLY	0	-0.050	-0.036	12.718	0.022	0.022	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.026	0.000	14.242	0.012	0.012	0.000	0.000	0.000	0.000
197	A	229	THR	0	-0.023	-0.008	17.752	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.047	-0.022	18.879	0.018	0.018	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.795	0.868	21.663	0.112	0.112	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.029	-0.015	23.302	0.008	0.008	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.010	-0.014	25.649	0.008	0.008	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.885	-0.947	28.799	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	235	LYS	1	0.941	0.972	30.613	0.098	0.098	0.000	0.000	0.000	0.000
204	A	236	PHE	0	0.007	-0.012	32.796	0.003	0.003	0.000	0.000	0.000	0.000
205	A	237	ASN	0	0.038	0.022	34.139	0.006	0.006	0.000	0.000	0.000	0.000
206	A	238	ALA	0	0.026	0.005	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.889	-0.938	37.942	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	240	GLN	0	-0.012	-0.015	36.442	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	241	ILE	0	0.040	0.010	32.273	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	LEU	0	-0.003	0.015	34.373	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	THR	0	-0.023	-0.009	36.933	0.003	0.003	0.000	0.000	0.000	0.000
212	A	244	MET	0	-0.015	0.000	31.930	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	ILE	0	-0.014	-0.009	31.962	0.000	0.000	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.817	0.925	33.645	0.043	0.043	0.000	0.000	0.000	0.000
215	A	247	ASN	0	-0.069	-0.045	35.892	0.005	0.005	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.770	-0.849	30.718	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	249	ARG	1	0.840	0.914	24.478	0.059	0.059	0.000	0.000	0.000	0.000
218	A	250	ILE	0	-0.021	-0.002	27.661	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	251	THR	0	0.015	0.001	24.537	0.004	0.004	0.000	0.000	0.000	0.000
220	A	252	HIS	0	0.025	0.024	22.245	0.003	0.003	0.000	0.000	0.000	0.000
221	A	253	ILE	0	0.029	0.023	25.551	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	254	SER	0	0.007	0.020	23.096	0.011	0.011	0.000	0.000	0.000	0.000
223	A	255	LEU	0	-0.054	-0.026	26.245	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	256	VAL	0	0.039	0.031	29.279	0.004	0.004	0.000	0.000	0.000	0.000
225	A	257	PRO	0	0.079	0.019	31.769	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	258	GLN	0	-0.004	-0.004	34.903	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	259	THR	0	-0.010	-0.013	33.193	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	LEU	0	0.044	0.033	33.658	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	261	ASN	0	0.002	-0.008	35.419	0.003	0.003	0.000	0.000	0.000	0.000
230	A	262	TRP	0	-0.026	-0.017	37.479	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LEU	0	0.011	0.006	33.715	0.000	0.000	0.000	0.000	0.000	0.000
232	A	264	MET	0	-0.023	-0.010	38.125	0.002	0.002	0.000	0.000	0.000	0.000
233	A	265	GLN	0	-0.030	-0.021	40.194	0.001	0.001	0.000	0.000	0.000	0.000
234	A	266	GLN	0	-0.020	-0.005	40.556	0.001	0.001	0.000	0.000	0.000	0.000
235	A	267	GLY	0	0.023	0.013	42.054	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	LEU	0	-0.066	-0.019	34.881	0.000	0.000	0.000	0.000	0.000	0.000
237	A	269	HIS	0	-0.025	-0.026	39.433	0.003	0.003	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.821	-0.880	38.980	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	271	PRO	0	-0.003	-0.001	33.924	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	272	TYR	0	-0.027	-0.044	34.181	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	273	ASN	0	-0.016	-0.009	30.661	0.006	0.006	0.000	0.000	0.000	0.000
242	A	274	LEU	0	-0.052	-0.015	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	275	GLN	0	-0.017	-0.020	25.151	0.008	0.008	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.812	0.889	24.086	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.015	0.010	27.248	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	278	LEU	0	0.001	0.008	22.407	0.006	0.006	0.000	0.000	0.000	0.000
247	A	279	LEU	0	-0.009	-0.005	26.607	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.086	0.040	27.381	0.005	0.005	0.000	0.000	0.000	0.000
249	A	281	GLY	0	-0.032	-0.012	28.459	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.028	-0.016	29.973	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	LYS	1	0.979	0.986	33.602	0.013	0.013	0.000	0.000	0.000	0.000
252	A	284	LEU	0	0.053	0.034	33.505	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.045	-0.021	36.628	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	ALA	0	0.133	0.051	39.462	0.000	0.000	0.000	0.000	0.000	0.000
255	A	287	THR	0	0.023	0.011	41.394	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	MET	0	-0.045	-0.003	37.857	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.023	0.022	36.299	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.805	-0.911	38.683	0.002	0.002	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.078	-0.043	41.637	0.000	0.000	0.000	0.000	0.000	0.000
260	A	292	ALA	0	-0.001	-0.013	36.662	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	0.010	0.009	36.032	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.033	-0.008	39.020	0.002	0.002	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.097	-0.048	40.013	0.001	0.001	0.000	0.000	0.000	0.000
264	A	296	ASN	0	-0.035	-0.015	38.133	0.000	0.000	0.000	0.000	0.000	0.000
265	A	297	LEU	0	-0.017	-0.007	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	298	PRO	0	0.021	0.020	30.343	0.003	0.003	0.000	0.000	0.000	0.000
267	A	299	ILE	0	-0.044	-0.027	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	300	TYR	0	0.054	0.023	26.624	0.004	0.004	0.000	0.000	0.000	0.000
269	A	301	ASN	0	-0.013	0.005	28.972	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.034	-0.038	24.784	0.004	0.004	0.000	0.000	0.000	0.000
271	A	303	PHE	0	0.022	0.011	25.925	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.036	0.014	23.236	0.007	0.007	0.000	0.000	0.000	0.000
273	A	305	MET	0	-0.048	0.005	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	306	THR	0	0.028	-0.004	21.098	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	307	GLU	-1	-0.744	-0.855	19.643	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	308	THR	0	-0.003	0.003	18.613	0.010	0.010	0.000	0.000	0.000	0.000
277	A	309	CYS	0	-0.019	-0.002	15.292	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	310	SER	0	-0.018	0.000	16.949	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	311	GLN	0	0.042	0.007	19.737	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	312	PHE	0	-0.006	-0.013	19.805	0.005	0.005	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.039	0.003	21.587	0.013	0.013	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.025	-0.008	23.176	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.016	0.007	25.765	0.009	0.009	0.000	0.000	0.000	0.000
284	A	316	THR	0	-0.011	-0.055	27.826	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	317	PRO	0	0.034	0.010	30.027	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	318	GLU	-1	-0.835	-0.902	31.926	0.026	0.026	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.039	0.013	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.031	-0.018	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	321	HIS	0	-0.057	-0.032	35.312	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	ALA	0	-0.023	0.003	37.311	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	323	ARG	1	0.799	0.861	36.324	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.015	-0.018	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	325	ASP	-1	-0.874	-0.916	37.237	0.009	0.009	0.000	0.000	0.000	0.000
294	A	326	THR	0	0.011	0.008	32.460	0.000	0.000	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.058	-0.042	29.214	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	328	GLY	0	-0.035	-0.012	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	329	MET	0	0.051	0.033	26.710	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	330	PRO	0	-0.015	-0.005	23.030	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	331	SER	0	-0.001	0.001	19.097	0.008	0.008	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.010	-0.018	18.605	0.006	0.006	0.000	0.000	0.000	0.000
301	A	333	ASN	0	-0.096	-0.050	16.467	0.015	0.015	0.000	0.000	0.000	0.000
302	A	334	VAL	0	-0.068	-0.019	18.001	0.005	0.005	0.000	0.000	0.000	0.000
303	A	335	ASP	-1	-0.846	-0.900	20.018	0.105	0.105	0.000	0.000	0.000	0.000
304	A	336	VAL	0	0.000	-0.009	23.249	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	337	LYS	1	0.951	0.988	26.171	-0.060	-0.060	0.000	0.000	0.000	0.000
306	A	338	ILE	0	0.037	0.026	29.603	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	339	LYS	1	0.701	0.855	32.424	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	340	ASN	0	-0.025	-0.030	34.187	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	341	PRO	0	0.018	0.026	36.922	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	342	ASN	0	-0.066	-0.021	39.033	0.000	0.000	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.893	0.932	42.279	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.864	-0.936	43.089	0.019	0.019	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.037	0.026	39.670	0.001	0.001	0.000	0.000	0.000	0.000
314	A	346	HIS	0	-0.009	-0.001	37.794	0.003	0.003	0.000	0.000	0.000	0.000
315	A	347	GLY	0	0.066	0.015	36.566	0.000	0.000	0.000	0.000	0.000	0.000
316	A	348	GLU	-1	-0.867	-0.913	32.895	0.016	0.016	0.000	0.000	0.000	0.000
317	A	349	LEU	0	0.020	0.016	28.118	0.006	0.006	0.000	0.000	0.000	0.000
318	A	350	MET	0	-0.063	0.004	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.004	-0.001	21.270	0.006	0.006	0.000	0.000	0.000	0.000
320	A	352	LYS	1	0.893	0.950	20.502	-0.125	-0.125	0.000	0.000	0.000	0.000
321	A	353	GLY	0	0.110	0.049	17.748	0.009	0.009	0.000	0.000	0.000	0.000
322	A	354	ALA	0	-0.018	-0.006	12.077	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	355	ASN	0	-0.003	-0.004	13.180	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	356	VAL	0	-0.034	-0.004	14.790	-0.039	-0.039	0.000	0.000	0.000	0.000
325	A	357	MET	0	-0.031	0.009	16.122	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	358	ASN	0	0.030	-0.007	13.253	0.037	0.037	0.000	0.000	0.000	0.000
327	A	359	GLY	0	0.016	0.003	17.462	0.016	0.016	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.087	-0.076	20.176	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.003	0.008	19.303	0.004	0.004	0.000	0.000	0.000	0.000
330	A	362	TYR	0	0.030	0.030	22.766	0.005	0.005	0.000	0.000	0.000	0.000
331	A	363	PRO	0	0.004	-0.005	26.348	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	364	THR	0	0.020	-0.011	27.701	0.000	0.000	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.810	-0.865	28.710	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	366	LEU	0	-0.027	0.001	28.061	0.006	0.006	0.000	0.000	0.000	0.000
335	A	367	THR	0	0.001	-0.012	28.561	0.001	0.001	0.000	0.000	0.000	0.000
336	A	368	GLY	0	0.000	0.001	29.969	0.006	0.006	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.025	-0.006	24.985	0.001	0.001	0.000	0.000	0.000	0.000
338	A	370	PHE	0	0.000	-0.006	20.847	0.003	0.003	0.000	0.000	0.000	0.000
339	A	371	GLU	-1	-0.784	-0.884	26.377	0.028	0.028	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.010	-0.014	26.789	0.008	0.008	0.000	0.000	0.000	0.000
341	A	373	GLY	0	0.001	-0.007	22.844	0.014	0.014	0.000	0.000	0.000	0.000
342	A	374	TYR	0	-0.091	-0.067	22.400	0.001	0.001	0.000	0.000	0.000	0.000
343	A	375	PHE	0	0.016	-0.007	22.727	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	376	ASN	0	-0.033	-0.039	24.704	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	377	THR	0	0.001	-0.017	25.740	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	378	GLY	0	0.038	0.018	27.997	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	379	ASP	-1	-0.828	-0.901	29.614	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	380	ILE	0	-0.002	0.000	32.500	0.006	0.006	0.000	0.000	0.000	0.000
349	A	381	ALA	0	0.002	0.003	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	382	GLU	-1	-0.801	-0.874	34.408	0.022	0.022	0.000	0.000	0.000	0.000
351	A	383	ILE	0	-0.007	-0.013	29.992	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	384	ASP	-1	-0.777	-0.878	34.176	0.036	0.036	0.000	0.000	0.000	0.000
353	A	385	HIS	0	-0.028	-0.036	35.511	0.006	0.006	0.000	0.000	0.000	0.000
354	A	386	GLU	-1	-0.935	-0.968	35.404	0.045	0.045	0.000	0.000	0.000	0.000
355	A	387	GLY	0	-0.035	-0.009	31.459	0.005	0.005	0.000	0.000	0.000	0.000
356	A	388	TYR	0	-0.041	-0.018	30.676	0.000	0.000	0.000	0.000	0.000	0.000
357	A	389	VAL	0	0.012	0.001	28.824	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	390	MET	0	-0.042	0.003	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	391	ILE	0	-0.060	-0.029	29.992	0.001	0.001	0.000	0.000	0.000	0.000
360	A	392	TYR	0	-0.092	-0.095	34.093	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	393	ASP	-1	-0.901	-0.944	36.254	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	394	ARG	1	0.767	0.862	29.491	0.021	0.021	0.000	0.000	0.000	0.000
363	A	395	ARG	1	0.852	0.926	31.121	0.011	0.011	0.000	0.000	0.000	0.000
364	A	396	LYS	1	0.938	0.957	35.530	0.015	0.015	0.000	0.000	0.000	0.000
365	A	397	ASP	-1	-0.821	-0.884	32.612	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	398	LEU	0	-0.034	-0.042	36.151	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	399	ILE	0	-0.041	-0.001	38.796	0.003	0.003	0.000	0.000	0.000	0.000
368	A	400	ILE	0	-0.004	-0.001	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	401	SER	0	-0.064	-0.058	44.251	0.002	0.002	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.020	0.004	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	403	GLY	0	-0.047	-0.015	47.361	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.905	-0.952	44.411	-0.042	-0.042	0.000	0.000	0.000	0.000
373	A	405	ASN	0	-0.013	-0.002	39.379	0.004	0.004	0.000	0.000	0.000	0.000
374	A	406	ILE	0	-0.024	-0.017	41.011	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	TYR	0	0.033	-0.004	36.093	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	PRO	0	0.009	0.015	37.903	0.001	0.001	0.000	0.000	0.000	0.000
377	A	409	TYR	0	0.030	-0.021	32.943	0.002	0.002	0.000	0.000	0.000	0.000
378	A	410	GLN	0	-0.004	0.008	35.608	0.003	0.003	0.000	0.000	0.000	0.000
379	A	411	ILE	0	-0.013	-0.006	37.661	0.002	0.002	0.000	0.000	0.000	0.000
380	A	412	GLU	-1	-0.853	-0.934	37.273	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	413	THR	0	-0.032	-0.016	35.533	0.004	0.004	0.000	0.000	0.000	0.000
382	A	414	VAL	0	0.012	0.008	37.616	0.003	0.003	0.000	0.000	0.000	0.000
383	A	415	ALA	0	-0.020	-0.027	40.979	0.002	0.002	0.000	0.000	0.000	0.000
384	A	416	LYS	1	0.855	0.929	36.455	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	417	GLN	0	-0.021	0.004	39.356	0.000	0.000	0.000	0.000	0.000	0.000
386	A	418	PHE	0	-0.047	-0.014	41.890	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	PRO	0	0.018	-0.016	45.399	0.002	0.002	0.000	0.000	0.000	0.000
388	A	420	GLY	0	0.038	0.023	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	421	ILE	0	-0.076	-0.016	43.246	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	SER	0	-0.024	0.001	42.061	0.001	0.001	0.000	0.000	0.000	0.000
391	A	423	ASP	-1	-0.769	-0.892	38.981	0.016	0.016	0.000	0.000	0.000	0.000
392	A	424	ALA	0	-0.079	-0.046	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	425	VAL	0	0.052	0.035	39.240	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	CYS	0	-0.068	-0.032	40.704	0.000	0.000	0.000	0.000	0.000	0.000
395	A	427	VAL	0	0.034	0.021	41.399	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	428	GLY	0	0.003	-0.006	43.662	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	429	HIS	0	0.009	-0.002	45.699	0.002	0.002	0.000	0.000	0.000	0.000
398	A	430	PRO	0	0.009	-0.001	49.455	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	431	ASP	-1	-0.855	-0.949	52.023	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	432	ASP	-1	-0.903	-0.950	54.339	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	433	THR	0	-0.041	-0.004	56.897	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	434	TRP	0	-0.073	-0.046	51.750	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	435	GLY	0	-0.007	0.010	51.134	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	436	GLN	0	-0.049	-0.025	46.743	0.002	0.002	0.000	0.000	0.000	0.000
405	A	437	VAL	0	-0.012	0.007	48.767	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	438	PRO	0	0.043	0.019	44.992	0.001	0.001	0.000	0.000	0.000	0.000
407	A	439	LYS	1	0.804	0.905	46.627	0.004	0.004	0.000	0.000	0.000	0.000
408	A	440	LEU	0	-0.022	-0.011	43.482	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	TYR	0	-0.017	-0.022	45.043	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	PHE	0	-0.019	-0.030	44.617	0.000	0.000	0.000	0.000	0.000	0.000
411	A	443	VAL	0	0.092	0.055	43.983	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	SER	0	-0.071	-0.073	45.636	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	GLU	-1	-0.878	-0.933	48.144	0.023	0.023	0.000	0.000	0.000	0.000
414	A	446	SER	0	-0.046	-0.010	49.832	0.000	0.000	0.000	0.000	0.000	0.000
415	A	447	ASP	-1	-0.875	-0.963	52.483	0.011	0.011	0.000	0.000	0.000	0.000
416	A	448	ILE	0	-0.068	-0.014	49.434	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	449	SER	0	0.034	0.021	53.044	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	450	LYS	1	0.971	0.962	53.373	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	ALA	0	0.015	0.013	53.586	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	452	GLN	0	-0.004	-0.008	53.256	0.000	0.000	0.000	0.000	0.000	0.000
421	A	453	LEU	0	0.049	0.040	47.097	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	ILE	0	0.027	0.012	49.458	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	455	ALA	0	-0.023	0.001	50.636	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	456	TYR	0	-0.029	-0.012	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	457	LEU	0	0.031	-0.002	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.039	-0.045	46.212	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	459	LYS	1	0.887	0.953	47.688	0.007	0.007	0.000	0.000	0.000	0.000
428	A	460	HIS	0	-0.016	0.007	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.017	0.013	41.279	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	462	ALA	0	0.014	0.011	43.821	0.000	0.000	0.000	0.000	0.000	0.000
431	A	463	LYS	1	0.999	0.971	45.768	0.026	0.026	0.000	0.000	0.000	0.000
432	A	464	TYR	0	-0.021	-0.025	42.674	0.003	0.003	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.909	0.960	39.376	0.037	0.037	0.000	0.000	0.000	0.000
434	A	466	VAL	0	-0.042	0.002	45.111	0.002	0.002	0.000	0.000	0.000	0.000
435	A	467	PRO	0	0.010	0.010	45.917	0.000	0.000	0.000	0.000	0.000	0.000
436	A	468	LYS	1	0.931	0.963	48.622	0.019	0.019	0.000	0.000	0.000	0.000
437	A	469	HIS	0	0.001	0.018	50.956	0.002	0.002	0.000	0.000	0.000	0.000
438	A	470	PHE	0	0.002	-0.023	48.368	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	GLU	-1	-0.842	-0.896	49.925	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	LYS	1	0.903	0.982	49.476	-0.013	-0.013	0.000	0.000	0.000	0.000
441	A	473	VAL	0	-0.015	-0.013	46.861	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	474	ASP	-1	-0.891	-0.949	48.382	0.016	0.016	0.000	0.000	0.000	0.000
443	A	475	THR	0	-0.014	-0.016	44.150	0.003	0.003	0.000	0.000	0.000	0.000
444	A	476	LEU	0	-0.046	-0.011	40.388	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	477	PRO	0	-0.005	0.014	41.777	0.000	0.000	0.000	0.000	0.000	0.000

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