FMO DATABASE

FMODB ID: 85K4Y

Calculation Name: 3CDI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDI

Chain ID: A

ChEMBL ID:

UniProt ID: P05055

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9941771.613969
FMO2-HF: Nuclear repulsion	9742586.172635
FMO2-HF: Total energy	-199185.441334
FMO2-MP2: Total energy	-199763.776809

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:25:LEU)

Summations of interaction energy for fragment #1(A:25: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.
-12.817	-8.051	9.698	-4.413	-10.05	-0.026

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.015

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	27	PRO	0	0.001	0.017	3.573	-1.279	1.568	-0.024	-1.362	-1.460	0.000
4	A	28	ILE	0	0.031	0.019	5.729	0.071	0.071	0.000	0.000	0.000	0.000
5	A	29	VAL	0	-0.021	-0.019	9.311	0.163	0.163	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.947	0.964	11.838	0.435	0.435	0.000	0.000	0.000	0.000
7	A	31	LYS	1	0.911	0.950	15.565	0.607	0.607	0.000	0.000	0.000	0.000
8	A	32	PHE	0	0.014	0.005	18.078	0.016	0.016	0.000	0.000	0.000	0.000
9	A	33	GLN	0	0.039	0.023	21.799	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.053	-0.054	24.672	0.011	0.011	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.062	0.019	26.406	0.008	0.008	0.000	0.000	0.000	0.000
12	A	36	GLN	0	-0.017	0.003	29.518	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	37	HIS	1	0.861	0.922	25.041	0.178	0.178	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.024	-0.008	20.375	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	39	VAL	0	0.005	-0.010	19.287	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	40	THR	0	-0.056	-0.042	14.125	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.001	0.003	14.580	0.033	0.033	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.901	-0.946	7.633	-1.392	-1.392	0.000	0.000	0.000	0.000
19	A	43	THR	0	-0.001	-0.015	8.641	0.168	0.168	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.066	0.034	5.660	-0.266	-0.266	0.000	0.000	0.000	0.000
21	A	45	MET	0	-0.016	-0.002	2.156	-1.913	-1.233	4.092	-1.330	-3.442	-0.004
22	A	46	MET	0	-0.024	-0.019	2.485	-2.327	-0.869	1.596	-0.952	-2.103	-0.026
23	A	47	ALA	0	0.003	-0.005	5.068	0.123	0.153	-0.001	-0.002	-0.026	0.000
24	A	48	ARG	1	0.972	0.976	2.290	-5.393	-5.642	4.035	-0.767	-3.019	0.004
25	A	49	GLN	0	-0.022	-0.008	6.622	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	50	ALA	0	0.000	0.032	9.962	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	51	THR	0	0.017	-0.003	11.325	0.034	0.034	0.000	0.000	0.000	0.000
28	A	52	ALA	0	0.033	0.031	11.277	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.044	-0.012	9.052	0.024	0.024	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.007	0.009	9.986	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	55	MET	0	0.001	0.014	10.162	0.113	0.113	0.000	0.000	0.000	0.000
32	A	56	VAL	0	-0.002	0.029	12.287	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.021	-0.017	15.604	0.017	0.017	0.000	0.000	0.000	0.000
34	A	58	MET	0	0.015	0.007	17.420	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	59	ASP	-1	-0.763	-0.855	21.084	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	60	ASP	-1	-0.873	-0.929	19.404	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.037	-0.004	19.982	0.009	0.009	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.024	-0.019	15.105	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	63	VAL	0	0.002	-0.001	16.769	0.037	0.037	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.010	-0.011	8.854	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.027	-0.017	13.836	0.056	0.056	0.000	0.000	0.000	0.000
42	A	66	THR	0	-0.013	-0.012	11.618	0.006	0.006	0.000	0.000	0.000	0.000
43	A	67	VAL	0	0.060	0.018	13.921	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.022	-0.010	14.887	0.045	0.045	0.000	0.000	0.000	0.000
45	A	69	GLY	0	0.066	0.037	17.099	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	70	GLN	0	-0.076	-0.034	19.862	0.021	0.021	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.948	0.974	20.080	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	72	LYS	1	0.921	0.952	22.650	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	73	ALA	0	0.047	0.046	26.314	0.007	0.007	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.835	0.911	28.362	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	75	PRO	0	0.013	-0.001	31.334	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.106	0.074	34.726	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	77	GLN	0	-0.144	-0.090	31.684	0.005	0.005	0.000	0.000	0.000	0.000
54	A	78	ASP	-1	-0.762	-0.862	34.942	0.051	0.051	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.033	-0.039	31.714	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.025	0.024	26.047	0.006	0.006	0.000	0.000	0.000	0.000
57	A	81	PRO	0	-0.027	0.002	27.819	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.030	0.010	24.275	0.008	0.008	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.010	-0.020	24.058	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	84	VAL	0	0.035	0.019	22.414	0.006	0.006	0.000	0.000	0.000	0.000
61	A	85	ASN	0	-0.055	-0.033	21.305	0.012	0.012	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.020	-0.003	21.290	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	87	GLN	0	-0.035	-0.015	19.687	0.006	0.006	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.786	-0.893	21.088	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	89	ARG	1	0.817	0.908	17.637	0.020	0.020	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.059	0.008	21.300	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	91	TYR	0	0.025	0.010	15.062	0.013	0.013	0.000	0.000	0.000	0.000
68	A	92	ALA	0	-0.022	0.020	19.496	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.013	0.007	20.437	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.003	0.006	22.426	0.004	0.004	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.909	0.955	23.785	0.080	0.080	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.021	0.004	24.817	0.002	0.002	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.058	-0.011	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.034	0.016	28.587	0.002	0.002	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.881	0.978	24.510	0.000	0.000	0.000	0.000	0.000	0.000
76	A	107	PRO	0	-0.032	-0.049	26.891	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	SER	0	-0.017	-0.049	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.784	-0.894	30.345	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.025	0.006	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	111	GLU	-1	-0.747	-0.839	25.196	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	112	THR	0	-0.056	-0.035	27.314	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.030	-0.010	29.422	0.001	0.001	0.000	0.000	0.000	0.000
83	A	114	ILE	0	0.043	0.024	25.429	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.014	0.001	25.599	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	116	ARG	1	0.849	0.913	26.615	0.005	0.005	0.000	0.000	0.000	0.000
86	A	117	LEU	0	0.012	0.005	28.264	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	ILE	0	-0.001	0.001	22.513	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	119	ASP	-1	-0.788	-0.857	26.082	0.005	0.005	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.824	0.877	27.399	0.035	0.035	0.000	0.000	0.000	0.000
90	A	121	PRO	0	0.007	0.019	27.199	0.003	0.003	0.000	0.000	0.000	0.000
91	A	122	ILE	0	0.001	0.000	23.228	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	123	ARG	1	0.820	0.866	26.831	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	124	PRO	0	0.020	0.008	28.923	0.006	0.006	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.013	0.019	27.103	0.000	0.000	0.000	0.000	0.000	0.000
95	A	126	PHE	0	-0.058	-0.022	23.175	0.000	0.000	0.000	0.000	0.000	0.000
96	A	127	PRO	0	-0.031	-0.010	27.657	0.000	0.000	0.000	0.000	0.000	0.000
97	A	128	GLU	-1	-0.848	-0.925	30.756	0.024	0.024	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.083	0.048	33.803	0.002	0.002	0.000	0.000	0.000	0.000
99	A	130	PHE	0	-0.090	-0.050	23.937	0.012	0.012	0.000	0.000	0.000	0.000
100	A	131	VAL	0	0.039	-0.001	30.012	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	132	ASN	0	-0.081	-0.041	24.537	0.000	0.000	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.830	-0.901	24.277	0.113	0.113	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.012	-0.007	20.915	0.013	0.013	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.050	-0.017	20.070	0.005	0.005	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.006	0.008	18.631	0.008	0.008	0.000	0.000	0.000	0.000
106	A	137	ILE	0	-0.040	-0.018	16.869	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	138	ALA	0	0.028	0.016	16.705	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	139	THR	0	-0.003	0.001	15.334	0.023	0.023	0.000	0.000	0.000	0.000
109	A	140	VAL	0	0.013	0.004	16.714	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	141	VAL	0	-0.061	-0.048	13.407	0.024	0.024	0.000	0.000	0.000	0.000
111	A	142	SER	0	-0.027	-0.035	16.524	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	143	VAL	0	-0.010	-0.008	18.641	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.068	0.047	22.243	0.023	0.023	0.000	0.000	0.000	0.000
114	A	145	PRO	0	-0.040	-0.046	24.539	0.006	0.006	0.000	0.000	0.000	0.000
115	A	146	GLN	0	0.012	-0.012	27.640	0.015	0.015	0.000	0.000	0.000	0.000
116	A	147	VAL	0	-0.009	-0.001	24.363	0.006	0.006	0.000	0.000	0.000	0.000
117	A	148	ASN	0	0.024	0.021	25.205	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	149	PRO	0	0.056	0.013	22.027	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	150	ASP	-1	-0.765	-0.836	23.017	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.068	0.010	24.348	0.000	0.000	0.000	0.000	0.000	0.000
121	A	152	VAL	0	-0.026	0.001	19.382	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.004	-0.009	19.758	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	154	MET	0	-0.052	-0.011	20.514	0.007	0.007	0.000	0.000	0.000	0.000
124	A	155	ILE	0	0.017	0.009	19.446	0.001	0.001	0.000	0.000	0.000	0.000
125	A	156	GLY	0	0.021	-0.013	17.187	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	157	ALA	0	0.000	-0.006	17.149	0.006	0.006	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.006	0.008	19.290	0.020	0.020	0.000	0.000	0.000	0.000
128	A	159	ALA	0	0.012	0.013	16.200	0.005	0.005	0.000	0.000	0.000	0.000
129	A	160	ALA	0	-0.005	-0.014	14.687	0.007	0.007	0.000	0.000	0.000	0.000
130	A	161	LEU	0	0.031	0.016	15.609	0.031	0.031	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.024	0.036	18.659	0.023	0.023	0.000	0.000	0.000	0.000
132	A	163	LEU	0	0.002	-0.001	12.365	0.017	0.017	0.000	0.000	0.000	0.000
133	A	164	SER	0	-0.042	-0.054	15.081	0.037	0.037	0.000	0.000	0.000	0.000
134	A	165	GLY	0	0.001	0.008	16.046	0.032	0.032	0.000	0.000	0.000	0.000
135	A	166	ILE	0	-0.048	-0.015	18.473	0.015	0.015	0.000	0.000	0.000	0.000
136	A	167	PRO	0	0.001	-0.008	21.107	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	168	PHE	0	0.022	0.004	22.339	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	169	ASN	0	-0.057	-0.022	24.669	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	170	GLY	0	-0.007	0.043	24.647	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.057	-0.052	21.984	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	172	ILE	0	0.038	0.001	24.042	0.009	0.009	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.025	0.024	24.439	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.034	-0.028	25.648	0.012	0.012	0.000	0.000	0.000	0.000
144	A	175	ALA	0	-0.013	0.013	27.434	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	176	ARG	1	0.775	0.846	29.347	0.101	0.101	0.000	0.000	0.000	0.000
146	A	177	VAL	0	-0.058	-0.029	32.186	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	178	GLY	0	0.026	0.019	35.652	0.005	0.005	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.058	-0.037	38.108	0.001	0.001	0.000	0.000	0.000	0.000
149	A	180	ILE	0	0.075	0.038	38.878	0.003	0.003	0.000	0.000	0.000	0.000
150	A	181	ASN	0	-0.030	-0.015	43.078	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.864	-0.926	46.245	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	183	GLN	0	-0.022	0.002	42.730	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	184	TYR	0	-0.039	-0.036	39.136	0.000	0.000	0.000	0.000	0.000	0.000
154	A	185	VAL	0	0.006	0.012	35.529	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	186	LEU	0	0.006	-0.004	29.805	0.003	0.003	0.000	0.000	0.000	0.000
156	A	187	ASN	0	-0.038	-0.021	28.592	0.002	0.002	0.000	0.000	0.000	0.000
157	A	188	PRO	0	0.007	0.017	31.299	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.014	-0.023	30.671	0.000	0.000	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.014	-0.014	31.308	0.014	0.014	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.854	-0.942	33.336	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	192	GLU	-1	-0.829	-0.887	34.562	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	193	LEU	0	-0.050	-0.043	34.099	0.005	0.005	0.000	0.000	0.000	0.000
163	A	194	LYS	1	0.793	0.921	36.129	0.085	0.085	0.000	0.000	0.000	0.000
164	A	195	GLU	-1	-0.923	-0.945	40.450	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	196	SER	0	-0.021	0.000	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	197	LYS	1	0.839	0.903	41.635	0.060	0.060	0.000	0.000	0.000	0.000
167	A	198	LEU	0	-0.068	-0.053	39.492	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	ASP	-1	-0.816	-0.881	35.169	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	200	LEU	0	0.013	0.001	35.930	0.006	0.006	0.000	0.000	0.000	0.000
170	A	201	VAL	0	-0.024	-0.007	30.196	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	202	VAL	0	0.008	0.014	32.401	0.007	0.007	0.000	0.000	0.000	0.000
172	A	203	ALA	0	0.008	0.003	28.710	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	204	GLY	0	0.051	0.031	29.815	0.010	0.010	0.000	0.000	0.000	0.000
174	A	205	THR	0	0.035	0.020	28.678	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	206	GLU	-1	-0.929	-0.964	29.393	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	207	ALA	0	-0.006	-0.003	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.027	0.018	33.385	0.005	0.005	0.000	0.000	0.000	0.000
178	A	209	VAL	0	-0.021	0.004	33.242	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.032	0.004	29.977	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	MET	0	-0.059	-0.002	30.479	0.008	0.008	0.000	0.000	0.000	0.000
181	A	212	VAL	0	0.016	-0.003	33.677	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	213	GLU	-1	-0.806	-0.882	34.038	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	214	SER	0	-0.042	-0.035	35.893	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.880	-0.936	38.379	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	216	ALA	0	-0.017	-0.022	40.879	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.007	-0.013	43.518	0.004	0.004	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.042	-0.020	46.649	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	LEU	0	0.024	0.037	44.392	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	SER	0	0.041	0.005	48.222	0.002	0.002	0.000	0.000	0.000	0.000
190	A	221	GLU	-1	-0.729	-0.879	47.324	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.832	-0.899	46.504	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	223	GLN	0	0.024	0.037	45.889	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	MET	0	0.001	0.009	41.818	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	225	LEU	0	0.005	-0.009	41.851	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	226	GLY	0	0.012	0.011	41.847	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	227	ALA	0	0.002	0.002	39.177	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	228	VAL	0	-0.003	-0.002	37.346	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	229	VAL	0	0.026	0.009	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	230	PHE	0	0.036	0.028	36.079	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	231	GLY	0	0.031	-0.008	34.163	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	232	HIS	0	-0.081	-0.046	32.253	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.899	-0.947	32.721	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.030	-0.025	32.268	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	235	GLN	0	-0.063	-0.039	28.256	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	236	GLN	0	0.028	0.006	27.649	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.001	0.007	25.650	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	238	VAL	0	-0.028	-0.017	22.559	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	239	ILE	0	0.023	0.025	22.888	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	240	GLN	0	0.022	0.019	23.793	0.000	0.000	0.000	0.000	0.000	0.000
210	A	241	ASN	0	-0.011	-0.006	20.284	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	242	ILE	0	-0.001	0.010	18.578	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	243	ASN	0	0.032	0.001	18.842	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.892	-0.925	19.968	-0.234	-0.234	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.014	0.013	12.501	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	246	VAL	0	-0.026	-0.024	15.150	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.786	0.884	17.087	0.229	0.229	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.989	-0.980	13.344	-0.644	-0.644	0.000	0.000	0.000	0.000
218	A	249	ALA	0	-0.034	-0.035	10.759	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	250	GLY	0	-0.038	-0.009	12.275	0.064	0.064	0.000	0.000	0.000	0.000
220	A	251	LYS	1	0.837	0.923	10.521	-0.260	-0.260	0.000	0.000	0.000	0.000
221	A	252	PRO	0	-0.001	0.000	15.127	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.833	0.902	17.839	0.060	0.060	0.000	0.000	0.000	0.000
223	A	254	TRP	0	-0.046	-0.034	18.457	0.020	0.020	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.925	-0.958	22.389	0.056	0.056	0.000	0.000	0.000	0.000
225	A	256	TRP	0	-0.074	-0.042	25.639	0.006	0.006	0.000	0.000	0.000	0.000
226	A	257	GLN	0	0.015	0.011	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.013	-0.034	30.768	0.006	0.006	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.943	-0.953	33.087	0.065	0.065	0.000	0.000	0.000	0.000
229	A	260	PRO	0	-0.046	-0.035	35.078	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	261	VAL	0	0.103	0.068	38.894	0.001	0.001	0.000	0.000	0.000	0.000
231	A	262	ASN	0	0.054	0.040	41.644	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	263	GLU	-1	-0.966	-0.998	44.564	0.019	0.019	0.000	0.000	0.000	0.000
233	A	264	ALA	0	-0.030	-0.018	46.734	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	265	LEU	0	0.060	0.033	48.773	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	266	ASN	0	0.046	0.010	46.339	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	ALA	0	-0.098	-0.038	49.880	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	268	ARG	1	0.779	0.861	52.286	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.052	0.039	51.727	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.006	-0.007	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	271	ALA	0	-0.010	-0.004	54.871	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	272	LEU	0	-0.029	-0.004	57.783	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	ALA	0	0.002	0.007	56.168	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.884	-0.946	53.912	0.007	0.007	0.000	0.000	0.000	0.000
244	A	275	ALA	0	-0.002	-0.005	57.071	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	276	ARG	1	0.833	0.891	60.561	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.042	0.016	55.511	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	SER	0	-0.010	-0.014	58.607	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.903	-0.948	59.609	0.003	0.003	0.000	0.000	0.000	0.000
249	A	280	ALA	0	-0.010	0.002	60.707	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	TYR	0	-0.098	-0.098	55.288	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	ARG	1	0.796	0.902	60.590	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.037	0.013	63.729	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	284	THR	0	0.014	-0.013	63.994	0.000	0.000	0.000	0.000	0.000	0.000
254	A	285	ASP	-1	-0.904	-0.947	64.574	0.004	0.004	0.000	0.000	0.000	0.000
255	A	286	LYS	1	0.969	0.990	59.215	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	287	GLN	0	-0.054	-0.041	62.387	0.001	0.001	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.921	-0.963	63.906	0.007	0.007	0.000	0.000	0.000	0.000
258	A	289	ARG	1	0.853	0.938	58.483	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	290	TYR	0	0.022	-0.004	57.116	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	ALA	0	0.038	0.043	60.709	0.001	0.001	0.000	0.000	0.000	0.000
261	A	292	GLN	0	0.018	0.011	63.294	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	VAL	0	-0.004	-0.007	56.958	0.001	0.001	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.861	-0.943	57.934	0.017	0.017	0.000	0.000	0.000	0.000
264	A	295	VAL	0	-0.071	-0.007	59.986	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	ILE	0	-0.023	-0.007	58.768	0.001	0.001	0.000	0.000	0.000	0.000
266	A	297	LYS	1	0.854	0.912	53.915	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.017	-0.015	57.680	0.002	0.002	0.000	0.000	0.000	0.000
268	A	299	GLU	-1	-0.858	-0.921	60.008	0.015	0.015	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.036	-0.026	56.579	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	ILE	0	0.037	0.021	54.065	0.001	0.001	0.000	0.000	0.000	0.000
271	A	302	ALA	0	-0.009	-0.006	57.271	0.001	0.001	0.000	0.000	0.000	0.000
272	A	303	THR	0	-0.064	-0.049	60.350	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	LEU	0	0.026	0.017	54.608	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	LEU	0	-0.068	-0.026	54.826	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	ALA	0	-0.028	-0.010	57.971	0.001	0.001	0.000	0.000	0.000	0.000
276	A	307	GLU	-1	-0.986	-0.969	58.784	0.022	0.022	0.000	0.000	0.000	0.000
277	A	308	ASP	-1	-0.878	-0.943	53.928	0.034	0.034	0.000	0.000	0.000	0.000
278	A	309	GLU	-1	-0.903	-0.957	55.305	0.034	0.034	0.000	0.000	0.000	0.000
279	A	310	THR	0	-0.135	-0.077	52.099	0.002	0.002	0.000	0.000	0.000	0.000
280	A	311	LEU	0	-0.010	-0.012	50.863	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.883	-0.931	46.467	0.043	0.043	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.879	-0.947	49.520	0.030	0.030	0.000	0.000	0.000	0.000
283	A	314	ASN	0	-0.040	-0.006	45.135	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.852	-0.926	44.844	0.037	0.037	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.002	-0.010	47.135	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	317	GLY	0	-0.041	-0.031	50.525	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	318	GLU	-1	-0.990	-0.991	42.918	0.033	0.033	0.000	0.000	0.000	0.000
288	A	319	ILE	0	-0.016	0.002	46.957	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	320	LEU	0	-0.040	-0.026	48.648	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	321	HIS	0	-0.029	-0.017	46.645	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.030	0.014	46.585	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	323	ILE	0	-0.002	0.003	48.216	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.762	-0.841	51.261	0.011	0.011	0.000	0.000	0.000	0.000
294	A	325	LYS	1	0.848	0.926	47.935	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	326	ASN	0	0.039	0.019	49.155	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	327	VAL	0	0.035	0.035	50.462	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	328	VAL	0	-0.033	-0.024	52.073	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.825	0.880	44.563	0.005	0.005	0.000	0.000	0.000	0.000
299	A	330	SER	0	0.003	-0.006	51.162	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	331	ARG	1	0.833	0.912	53.778	0.000	0.000	0.000	0.000	0.000	0.000
301	A	332	VAL	0	0.000	0.000	52.249	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	333	LEU	0	-0.052	-0.018	49.524	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.016	0.002	53.901	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	335	GLY	0	-0.046	-0.017	57.056	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	GLU	-1	-0.861	-0.909	58.600	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	337	PRO	0	-0.007	0.006	58.536	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	ARG	1	0.746	0.836	52.572	0.008	0.008	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.027	0.010	53.024	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.818	-0.904	56.978	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	341	GLY	0	-0.011	-0.002	58.942	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	ARG	1	0.707	0.835	54.137	0.005	0.005	0.000	0.000	0.000	0.000
312	A	343	GLU	-1	-0.789	-0.901	59.058	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.839	0.878	54.684	0.016	0.016	0.000	0.000	0.000	0.000
314	A	345	ASP	-1	-0.893	-0.932	54.872	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	346	MET	0	-0.022	0.017	57.056	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	ILE	0	-0.040	-0.013	54.932	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.812	0.893	52.330	0.003	0.003	0.000	0.000	0.000	0.000
318	A	349	GLY	0	0.001	-0.001	58.683	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	350	LEU	0	-0.019	-0.012	57.561	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.808	-0.886	60.262	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	352	VAL	0	-0.002	-0.003	59.566	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	ARG	1	0.841	0.919	61.039	0.003	0.003	0.000	0.000	0.000	0.000
323	A	354	THR	0	0.031	0.008	61.049	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	GLY	0	0.020	0.032	62.056	0.001	0.001	0.000	0.000	0.000	0.000
325	A	356	VAL	0	-0.046	-0.019	60.794	0.001	0.001	0.000	0.000	0.000	0.000
326	A	357	LEU	0	-0.016	-0.012	57.609	0.001	0.001	0.000	0.000	0.000	0.000
327	A	358	PRO	0	0.000	-0.016	61.942	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.900	0.942	61.488	0.001	0.001	0.000	0.000	0.000	0.000
329	A	360	THR	0	0.007	0.031	57.309	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	HIS	0	0.003	-0.004	56.650	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	362	GLY	0	0.088	0.058	57.857	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.066	-0.023	56.902	0.001	0.001	0.000	0.000	0.000	0.000
333	A	364	ALA	0	0.019	-0.003	56.773	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.026	-0.019	57.079	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.016	0.014	54.165	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	THR	0	0.003	-0.004	55.807	0.001	0.001	0.000	0.000	0.000	0.000
337	A	368	ARG	1	0.884	0.935	50.538	0.008	0.008	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.020	-0.001	55.461	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.832	-0.895	55.016	0.003	0.003	0.000	0.000	0.000	0.000
340	A	371	THR	0	-0.120	-0.035	50.989	0.001	0.001	0.000	0.000	0.000	0.000
341	A	372	GLN	0	-0.002	-0.009	53.047	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.030	-0.024	51.415	0.001	0.001	0.000	0.000	0.000	0.000
343	A	374	LEU	0	-0.002	0.016	53.109	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	375	VAL	0	-0.054	-0.027	51.285	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	THR	0	-0.009	-0.017	52.582	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	ALA	0	0.005	0.008	52.328	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.040	-0.018	51.820	0.001	0.001	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.006	-0.014	52.506	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	380	GLY	0	0.037	0.009	53.464	0.002	0.002	0.000	0.000	0.000	0.000
350	A	381	THR	0	-0.017	0.007	50.964	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	395	ARG	1	0.900	0.945	43.333	0.028	0.028	0.000	0.000	0.000	0.000
352	A	396	THR	0	0.054	0.009	39.985	0.003	0.003	0.000	0.000	0.000	0.000
353	A	397	ASP	-1	-0.929	-0.906	40.295	-0.037	-0.037	0.000	0.000	0.000	0.000
354	A	398	THR	0	0.022	-0.007	41.963	0.003	0.003	0.000	0.000	0.000	0.000
355	A	399	PHE	0	-0.057	-0.039	44.506	0.002	0.002	0.000	0.000	0.000	0.000
356	A	400	LEU	0	-0.020	-0.015	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	401	PHE	0	0.053	0.021	43.324	0.001	0.001	0.000	0.000	0.000	0.000
358	A	402	HIS	0	-0.039	-0.014	42.835	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	403	TYR	0	-0.008	-0.025	42.836	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	404	ASN	0	-0.038	-0.022	43.778	0.002	0.002	0.000	0.000	0.000	0.000
361	A	405	PHE	0	-0.008	-0.012	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	406	PRO	0	0.002	0.010	45.458	0.003	0.003	0.000	0.000	0.000	0.000
363	A	407	PRO	0	-0.010	-0.004	46.513	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	408	TYR	0	0.055	0.032	47.975	0.000	0.000	0.000	0.000	0.000	0.000
365	A	409	SER	0	-0.082	-0.029	48.472	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	410	VAL	0	0.023	-0.009	47.136	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	411	GLY	0	-0.007	0.010	50.509	0.001	0.001	0.000	0.000	0.000	0.000
368	A	412	GLU	-1	-0.929	-0.944	46.666	0.022	0.022	0.000	0.000	0.000	0.000
369	A	413	THR	0	-0.023	-0.019	48.806	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.022	-0.008	45.615	0.001	0.001	0.000	0.000	0.000	0.000
371	A	415	MET	0	-0.025	-0.012	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	416	VAL	0	0.090	0.029	44.309	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	417	GLY	0	0.048	0.013	43.784	0.002	0.002	0.000	0.000	0.000	0.000
374	A	418	SER	0	-0.076	-0.017	40.601	0.000	0.000	0.000	0.000	0.000	0.000
375	A	419	PRO	0	-0.019	0.012	38.480	0.002	0.002	0.000	0.000	0.000	0.000
376	A	420	LYS	1	0.930	0.943	31.984	-0.030	-0.030	0.000	0.000	0.000	0.000
377	A	421	ARG	1	0.888	0.959	35.449	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.973	0.969	34.360	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	423	GLU	-1	-0.773	-0.889	38.705	0.008	0.008	0.000	0.000	0.000	0.000
380	A	424	ILE	0	0.001	0.005	34.293	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	425	GLY	0	-0.010	-0.016	36.515	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	426	HIS	0	0.039	0.024	37.104	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	427	GLY	0	0.054	0.027	40.497	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	428	ARG	1	0.872	0.929	35.110	0.029	0.029	0.000	0.000	0.000	0.000
385	A	429	LEU	0	0.039	0.026	39.444	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	430	ALA	0	0.035	0.006	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	431	LYS	1	0.819	0.909	40.782	0.028	0.028	0.000	0.000	0.000	0.000
388	A	432	ARG	1	0.799	0.886	35.049	0.045	0.045	0.000	0.000	0.000	0.000
389	A	433	GLY	0	0.004	0.001	42.703	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	434	VAL	0	0.004	0.005	45.805	0.000	0.000	0.000	0.000	0.000	0.000
391	A	435	LEU	0	-0.036	-0.023	42.111	0.000	0.000	0.000	0.000	0.000	0.000
392	A	436	ALA	0	0.004	0.012	46.238	0.000	0.000	0.000	0.000	0.000	0.000
393	A	437	VAL	0	-0.004	0.008	48.078	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	438	MET	0	-0.012	0.020	47.927	0.002	0.002	0.000	0.000	0.000	0.000
395	A	439	PRO	0	0.011	0.002	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	440	ASP	-1	-0.776	-0.892	50.591	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	441	MET	0	-0.073	-0.008	48.889	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	442	ASP	-1	-0.874	-0.950	51.324	-0.033	-0.033	0.000	0.000	0.000	0.000
399	A	443	LYS	1	0.830	0.921	54.009	0.028	0.028	0.000	0.000	0.000	0.000
400	A	444	PHE	0	0.007	-0.025	53.796	0.002	0.002	0.000	0.000	0.000	0.000
401	A	445	PRO	0	0.051	0.036	53.210	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.032	-0.018	53.103	0.002	0.002	0.000	0.000	0.000	0.000
403	A	447	THR	0	-0.007	0.010	47.316	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	448	VAL	0	-0.010	-0.005	49.153	0.002	0.002	0.000	0.000	0.000	0.000
405	A	449	ARG	1	0.923	0.963	45.321	0.005	0.005	0.000	0.000	0.000	0.000
406	A	450	VAL	0	0.023	0.005	48.064	0.001	0.001	0.000	0.000	0.000	0.000
407	A	451	VAL	0	-0.050	-0.025	47.687	0.000	0.000	0.000	0.000	0.000	0.000
408	A	452	SER	0	0.034	0.019	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	453	GLU	-1	-0.868	-0.925	48.224	0.004	0.004	0.000	0.000	0.000	0.000
410	A	454	ILE	0	-0.055	-0.027	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	455	THR	0	-0.018	-0.020	49.986	0.002	0.002	0.000	0.000	0.000	0.000
412	A	456	GLU	-1	-0.862	-0.932	52.521	0.004	0.004	0.000	0.000	0.000	0.000
413	A	457	SER	0	-0.068	-0.060	47.937	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	458	ASN	0	0.093	0.032	49.956	0.002	0.002	0.000	0.000	0.000	0.000
415	A	459	GLY	0	0.099	0.060	49.205	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	460	SER	0	0.009	0.003	45.520	0.000	0.000	0.000	0.000	0.000	0.000
417	A	461	SER	0	0.095	0.056	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	462	SER	0	-0.001	0.007	43.627	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	463	MET	0	0.000	0.037	44.498	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	464	ALA	0	0.037	0.025	48.092	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	465	SER	0	-0.034	-0.037	47.174	0.000	0.000	0.000	0.000	0.000	0.000
422	A	466	VAL	0	-0.019	0.005	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	467	CYS	0	-0.039	0.003	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	468	GLY	0	0.038	0.014	52.864	0.000	0.000	0.000	0.000	0.000	0.000
425	A	469	ALA	0	0.008	0.004	50.123	0.000	0.000	0.000	0.000	0.000	0.000
426	A	470	SER	0	-0.002	0.011	52.214	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	471	LEU	0	-0.012	-0.014	54.218	0.000	0.000	0.000	0.000	0.000	0.000
428	A	472	ALA	0	0.024	0.015	54.669	0.000	0.000	0.000	0.000	0.000	0.000
429	A	473	LEU	0	-0.005	-0.012	51.291	0.000	0.000	0.000	0.000	0.000	0.000
430	A	474	MET	0	-0.016	-0.001	55.832	0.000	0.000	0.000	0.000	0.000	0.000
431	A	475	ASP	-1	-0.836	-0.919	59.140	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	476	ALA	0	-0.016	-0.010	57.239	0.001	0.001	0.000	0.000	0.000	0.000
433	A	477	GLY	0	-0.061	-0.015	59.352	0.000	0.000	0.000	0.000	0.000	0.000
434	A	478	VAL	0	-0.053	-0.030	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	479	PRO	0	-0.007	0.012	56.764	0.000	0.000	0.000	0.000	0.000	0.000
436	A	480	ILE	0	-0.050	-0.042	53.920	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	481	LYS	1	0.780	0.878	50.906	0.036	0.036	0.000	0.000	0.000	0.000
438	A	482	ALA	0	0.024	0.012	55.392	0.000	0.000	0.000	0.000	0.000	0.000
439	A	483	ALA	0	0.022	0.018	55.222	0.000	0.000	0.000	0.000	0.000	0.000
440	A	484	VAL	0	-0.017	-0.020	50.159	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	485	ALA	0	0.024	-0.007	52.549	0.002	0.002	0.000	0.000	0.000	0.000
442	A	486	GLY	0	0.012	-0.020	49.142	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	487	ILE	0	-0.041	-0.018	48.874	0.002	0.002	0.000	0.000	0.000	0.000
444	A	488	ALA	0	-0.015	-0.021	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	489	MET	0	-0.046	0.007	46.470	0.002	0.002	0.000	0.000	0.000	0.000
446	A	490	GLY	0	0.072	0.030	45.600	0.000	0.000	0.000	0.000	0.000	0.000
447	A	491	LEU	0	-0.084	-0.026	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	492	VAL	0	0.052	0.037	45.144	0.000	0.000	0.000	0.000	0.000	0.000
449	A	493	LYS	1	0.873	0.899	44.256	0.025	0.025	0.000	0.000	0.000	0.000
450	A	494	GLU	-1	-0.904	-0.949	46.077	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	495	GLY	0	0.016	0.019	46.168	0.000	0.000	0.000	0.000	0.000	0.000
452	A	496	ASP	-1	-0.936	-0.978	46.903	-0.029	-0.029	0.000	0.000	0.000	0.000
453	A	497	ASN	0	-0.059	-0.020	49.500	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	498	TYR	0	0.000	-0.011	48.316	0.000	0.000	0.000	0.000	0.000	0.000
455	A	499	VAL	0	0.028	0.016	49.891	0.000	0.000	0.000	0.000	0.000	0.000
456	A	500	VAL	0	-0.028	-0.008	49.121	0.000	0.000	0.000	0.000	0.000	0.000
457	A	501	LEU	0	0.006	0.007	49.411	0.001	0.001	0.000	0.000	0.000	0.000
458	A	502	SER	0	0.049	-0.002	50.243	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	503	ASP	-1	-0.818	-0.911	51.200	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	504	ILE	0	-0.020	0.015	45.348	0.001	0.001	0.000	0.000	0.000	0.000
461	A	505	LEU	0	0.003	-0.007	49.862	0.000	0.000	0.000	0.000	0.000	0.000
462	A	506	GLY	0	0.013	0.005	47.589	0.000	0.000	0.000	0.000	0.000	0.000
463	A	507	ASP	-1	-0.882	-0.953	47.073	0.006	0.006	0.000	0.000	0.000	0.000
464	A	508	GLU	-1	-0.740	-0.847	48.475	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	509	ASP	-1	-0.955	-0.967	42.161	0.000	0.000	0.000	0.000	0.000	0.000
466	A	510	HIS	0	-0.001	-0.009	43.550	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	511	LEU	0	-0.041	-0.015	44.672	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	512	GLY	0	0.028	0.009	43.484	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	513	ASP	-1	-0.800	-0.854	41.251	-0.011	-0.011	0.000	0.000	0.000	0.000
470	A	514	MET	0	0.005	0.002	40.185	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	515	ASP	-1	-0.815	-0.869	40.693	-0.014	-0.014	0.000	0.000	0.000	0.000
472	A	516	PHE	0	-0.031	-0.024	40.927	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	517	LYS	1	0.801	0.879	39.796	0.021	0.021	0.000	0.000	0.000	0.000
474	A	518	VAL	0	0.017	0.008	43.763	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	519	ALA	0	0.027	-0.002	46.299	0.003	0.003	0.000	0.000	0.000	0.000
476	A	520	GLY	0	0.040	0.037	47.668	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	521	SER	0	0.023	0.014	50.259	0.002	0.002	0.000	0.000	0.000	0.000
478	A	522	ARG	1	0.858	0.887	53.818	0.020	0.020	0.000	0.000	0.000	0.000
479	A	523	ASP	-1	-0.906	-0.941	54.488	-0.029	-0.029	0.000	0.000	0.000	0.000
480	A	524	GLY	0	-0.016	0.002	51.167	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	525	ILE	0	-0.092	-0.049	45.487	0.002	0.002	0.000	0.000	0.000	0.000
482	A	526	SER	0	-0.020	-0.050	46.421	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	527	ALA	0	-0.013	0.003	42.620	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	528	LEU	0	0.002	0.007	41.464	0.002	0.002	0.000	0.000	0.000	0.000
485	A	529	GLN	0	-0.079	-0.036	37.407	0.000	0.000	0.000	0.000	0.000	0.000
486	A	530	MET	0	-0.004	-0.019	38.060	0.002	0.002	0.000	0.000	0.000	0.000
487	A	531	ASP	-1	-0.782	-0.882	35.264	-0.030	-0.030	0.000	0.000	0.000	0.000
488	A	532	ILE	0	-0.037	-0.024	36.288	0.004	0.004	0.000	0.000	0.000	0.000
489	A	533	LYS	1	0.882	0.943	35.411	0.004	0.004	0.000	0.000	0.000	0.000
490	A	534	ILE	0	-0.001	0.011	36.629	0.003	0.003	0.000	0.000	0.000	0.000
491	A	535	GLU	-1	-0.884	-0.945	34.750	-0.048	-0.048	0.000	0.000	0.000	0.000
492	A	536	GLY	0	-0.036	-0.016	38.435	0.004	0.004	0.000	0.000	0.000	0.000
493	A	537	ILE	0	-0.046	-0.040	40.272	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	538	THR	0	0.102	0.050	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	539	LYS	1	0.929	0.932	42.481	0.055	0.055	0.000	0.000	0.000	0.000
496	A	540	GLU	-1	-0.822	-0.908	43.890	-0.048	-0.048	0.000	0.000	0.000	0.000
497	A	541	ILE	0	-0.003	0.010	45.655	0.002	0.002	0.000	0.000	0.000	0.000
498	A	542	MET	0	0.007	0.011	40.662	0.001	0.001	0.000	0.000	0.000	0.000
499	A	543	GLN	0	-0.056	-0.034	45.621	0.002	0.002	0.000	0.000	0.000	0.000
500	A	544	VAL	0	-0.026	-0.002	48.523	0.002	0.002	0.000	0.000	0.000	0.000
501	A	545	ALA	0	0.026	0.008	46.798	0.002	0.002	0.000	0.000	0.000	0.000
502	A	546	LEU	0	0.013	-0.012	44.755	0.002	0.002	0.000	0.000	0.000	0.000
503	A	547	ASN	0	-0.019	0.002	48.696	0.001	0.001	0.000	0.000	0.000	0.000
504	A	548	GLN	0	0.014	0.006	52.167	0.001	0.001	0.000	0.000	0.000	0.000
505	A	549	ALA	0	0.020	0.000	49.361	0.002	0.002	0.000	0.000	0.000	0.000
506	A	550	LYS	1	0.860	0.919	51.336	0.033	0.033	0.000	0.000	0.000	0.000
507	A	551	GLY	0	-0.003	0.003	53.113	0.001	0.001	0.000	0.000	0.000	0.000
508	A	552	ALA	0	0.042	0.014	53.292	0.001	0.001	0.000	0.000	0.000	0.000
509	A	553	ARG	1	0.850	0.939	50.876	0.030	0.030	0.000	0.000	0.000	0.000
510	A	554	LEU	0	0.008	-0.003	54.311	0.001	0.001	0.000	0.000	0.000	0.000
511	A	555	HIS	0	0.006	0.008	57.623	0.000	0.000	0.000	0.000	0.000	0.000
512	A	556	ILE	0	0.010	-0.007	54.222	0.001	0.001	0.000	0.000	0.000	0.000
513	A	557	LEU	0	-0.026	-0.016	54.979	0.001	0.001	0.000	0.000	0.000	0.000
514	A	558	GLY	0	-0.061	-0.016	58.546	0.000	0.000	0.000	0.000	0.000	0.000
515	A	559	VAL	0	0.027	0.012	61.129	0.001	0.001	0.000	0.000	0.000	0.000
516	A	560	MET	0	-0.048	-0.017	55.457	0.001	0.001	0.000	0.000	0.000	0.000
517	A	561	GLU	-1	-0.866	-0.933	59.810	-0.019	-0.019	0.000	0.000	0.000	0.000
518	A	562	GLN	0	-0.020	0.006	62.808	0.000	0.000	0.000	0.000	0.000	0.000
519	A	563	ALA	0	-0.017	0.002	62.983	0.001	0.001	0.000	0.000	0.000	0.000
520	A	564	ILE	0	-0.060	-0.011	60.588	0.001	0.001	0.000	0.000	0.000	0.000
521	A	565	ASN	0	-0.034	-0.026	64.806	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)