FMO DATABASE

FMODB ID: ZV96N

Calculation Name: 4CKK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CKK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-23

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	490
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8768847.140711
FMO2-HF: Nuclear repulsion	8576676.209485
FMO2-HF: Total energy	-192170.931226
FMO2-MP2: Total energy	-192734.584769

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

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.
-5.457	-1.977	0.854	-1.429	-2.904	0.001

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.008

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	35	PRO	0	-0.025	-0.006	3.428	-0.877	0.755	0.019	-0.757	-0.894	0.000
4	A	36	ASP	-1	-0.784	-0.866	5.831	-0.434	-0.434	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.001	-0.018	7.951	0.087	0.087	0.000	0.000	0.000	0.000
6	A	38	ARG	1	0.803	0.888	10.626	0.233	0.233	0.000	0.000	0.000	0.000
7	A	39	ASP	-1	-0.674	-0.819	9.919	0.004	0.004	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.011	0.006	10.222	0.054	0.054	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.073	-0.016	8.161	0.091	0.091	0.000	0.000	0.000	0.000
10	A	42	LYS	1	0.864	0.930	2.680	-2.990	-1.990	0.364	-0.358	-1.007	0.001
11	A	43	PRO	0	0.049	0.004	2.768	-0.452	0.021	0.471	-0.247	-0.697	0.000
12	A	44	VAL	0	0.025	0.016	5.001	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	45	HIS	0	0.056	0.018	6.379	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	46	ARG	1	0.814	0.907	6.927	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.932	0.960	7.879	-0.395	-0.395	0.000	0.000	0.000	0.000
16	A	48	VAL	0	-0.004	-0.003	11.133	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.007	-0.006	12.543	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	50	TYR	0	0.069	0.029	13.991	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.017	0.012	15.402	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.083	-0.037	17.236	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	53	ASN	0	0.011	0.000	18.654	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	54	VAL	0	0.033	0.028	19.619	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.068	-0.031	20.763	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	56	GLY	0	0.042	0.031	23.465	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	57	ASN	0	-0.119	-0.075	22.017	0.005	0.005	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.764	-0.886	23.205	0.082	0.082	0.000	0.000	0.000	0.000
27	A	59	TRP	0	0.054	0.009	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	60	ASN	0	-0.031	-0.012	26.346	0.002	0.002	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.824	0.897	28.447	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	62	ALA	0	0.004	0.000	29.163	0.004	0.004	0.000	0.000	0.000	0.000
31	A	63	TYR	0	-0.049	-0.038	25.773	0.000	0.000	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.914	0.984	24.389	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.833	0.899	25.061	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.057	0.002	20.599	0.003	0.003	0.000	0.000	0.000	0.000
35	A	67	ALA	0	-0.019	-0.013	20.811	0.013	0.013	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.812	0.894	22.023	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.049	0.030	17.341	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	70	VAL	0	0.008	-0.005	17.155	0.012	0.012	0.000	0.000	0.000	0.000
39	A	71	GLY	0	0.004	0.004	17.767	0.010	0.010	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.762	-0.879	19.172	0.122	0.122	0.000	0.000	0.000	0.000
41	A	73	VAL	0	-0.006	0.004	13.049	0.002	0.002	0.000	0.000	0.000	0.000
42	A	74	ILE	0	-0.037	-0.001	15.237	0.006	0.006	0.000	0.000	0.000	0.000
43	A	75	GLY	0	-0.006	-0.006	16.534	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.884	0.973	17.613	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	77	TYR	0	-0.011	-0.039	13.013	0.002	0.002	0.000	0.000	0.000	0.000
46	A	78	HIS	0	-0.036	-0.031	7.012	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	79	PRO	0	0.002	0.038	11.897	0.034	0.034	0.000	0.000	0.000	0.000
48	A	80	HIS	0	-0.023	-0.024	10.359	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	81	GLY	0	0.018	0.009	13.224	0.046	0.046	0.000	0.000	0.000	0.000
50	A	82	ASP	-1	-0.874	-0.964	14.692	0.274	0.274	0.000	0.000	0.000	0.000
51	A	83	SER	0	0.000	0.006	16.517	0.027	0.027	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.081	0.048	11.044	0.022	0.022	0.000	0.000	0.000	0.000
53	A	85	VAL	0	-0.020	-0.009	11.930	0.082	0.082	0.000	0.000	0.000	0.000
54	A	86	TYR	0	-0.005	-0.025	13.134	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.871	-0.936	13.308	0.400	0.400	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.099	-0.054	9.639	0.066	0.066	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.003	-0.010	12.063	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	90	VAL	0	-0.016	-0.003	15.216	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	91	ARG	1	0.937	0.977	11.989	-0.401	-0.401	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.032	-0.020	12.611	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	93	ALA	0	0.048	0.022	15.381	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	94	GLN	0	-0.015	0.005	18.033	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	95	PRO	0	0.042	0.003	19.498	0.006	0.006	0.000	0.000	0.000	0.000
64	A	96	PHE	0	-0.008	0.010	20.081	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	97	SER	0	-0.051	-0.036	16.037	0.000	0.000	0.000	0.000	0.000	0.000
66	A	98	LEU	0	-0.045	-0.008	13.583	0.015	0.015	0.000	0.000	0.000	0.000
67	A	99	ARG	1	0.734	0.868	17.423	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.017	-0.033	18.589	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	101	MET	0	-0.006	0.013	18.113	0.008	0.008	0.000	0.000	0.000	0.000
70	A	102	LEU	0	0.021	0.004	13.585	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.029	-0.018	16.533	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	104	ASP	-1	-0.796	-0.862	19.197	0.097	0.097	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.028	-0.001	22.908	0.003	0.003	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.017	-0.008	23.627	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	107	GLY	0	0.029	-0.004	26.762	0.004	0.004	0.000	0.000	0.000	0.000
76	A	108	ASN	0	0.010	0.000	26.288	0.003	0.003	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.015	0.000	20.264	0.009	0.009	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.055	0.042	21.520	0.021	0.021	0.000	0.000	0.000	0.000
79	A	111	SER	0	-0.051	-0.066	23.439	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.037	0.019	22.757	0.014	0.014	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.791	-0.887	24.295	0.093	0.093	0.000	0.000	0.000	0.000
82	A	114	GLY	0	-0.043	-0.033	22.193	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	115	ASP	-1	-0.868	-0.880	23.140	0.127	0.127	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.008	-0.010	22.000	0.013	0.013	0.000	0.000	0.000	0.000
85	A	117	ALA	0	-0.001	0.002	21.049	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.019	-0.013	22.881	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	119	ALA	0	0.016	0.004	23.601	0.013	0.013	0.000	0.000	0.000	0.000
88	A	120	MET	0	0.069	0.044	21.064	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.922	0.947	23.110	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	122	TYR	0	-0.058	-0.035	26.364	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	123	THR	0	0.022	0.057	23.463	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.825	-0.890	25.393	0.096	0.096	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.006	-0.001	19.421	0.005	0.005	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.840	0.923	22.817	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.010	0.019	18.266	0.012	0.012	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.033	0.023	20.501	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.943	0.952	22.095	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	130	ILE	0	0.062	0.040	19.825	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.009	-0.001	18.062	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	132	HIS	0	-0.018	-0.013	19.131	0.004	0.004	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.809	-0.899	21.833	0.027	0.027	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.053	-0.027	13.738	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.045	-0.036	16.565	0.000	0.000	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.017	0.024	18.826	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	137	ASP	-1	-0.756	-0.876	21.439	0.004	0.004	0.000	0.000	0.000	0.000
106	A	138	LEU	0	-0.031	0.010	17.231	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	139	GLU	-1	-0.916	-0.973	20.645	0.026	0.026	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.749	0.862	23.388	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.908	-0.957	22.316	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.024	-0.025	20.712	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.045	-0.021	15.752	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.818	-0.888	15.509	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	145	PHE	0	-0.007	-0.021	15.154	0.009	0.009	0.000	0.000	0.000	0.000
114	A	146	VAL	0	-0.030	-0.015	11.189	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.816	-0.897	14.688	0.029	0.029	0.000	0.000	0.000	0.000
116	A	148	ASN	0	-0.025	-0.037	13.544	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.092	-0.077	12.961	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.834	-0.881	14.374	0.071	0.071	0.000	0.000	0.000	0.000
119	A	151	GLY	0	-0.014	0.011	17.405	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.091	-0.061	19.231	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	153	GLU	-1	-0.850	-0.911	18.032	0.094	0.094	0.000	0.000	0.000	0.000
122	A	154	LYS	1	0.840	0.906	17.108	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.048	-0.031	11.630	0.028	0.028	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.010	0.027	13.405	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.887	-0.952	10.484	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	158	VAL	0	-0.064	-0.044	9.733	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	159	MET	0	-0.012	-0.009	11.803	0.017	0.017	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.061	0.046	14.376	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	161	THR	0	-0.037	-0.020	15.455	0.011	0.011	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.914	0.955	17.901	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.002	0.004	18.394	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	164	PRO	0	0.073	0.057	17.492	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.029	-0.038	12.481	0.010	0.010	0.000	0.000	0.000	0.000
134	A	166	LEU	0	0.023	0.016	10.366	0.016	0.016	0.000	0.000	0.000	0.000
135	A	167	LEU	0	-0.003	0.013	13.448	0.006	0.006	0.000	0.000	0.000	0.000
136	A	168	VAL	0	-0.020	-0.002	16.751	0.016	0.016	0.000	0.000	0.000	0.000
137	A	169	ASN	0	0.013	-0.021	14.116	0.019	0.019	0.000	0.000	0.000	0.000
138	A	170	GLY	0	0.008	0.031	13.768	0.033	0.033	0.000	0.000	0.000	0.000
139	A	171	SER	0	-0.021	-0.037	8.211	0.053	0.053	0.000	0.000	0.000	0.000
140	A	172	SER	0	-0.013	0.012	9.138	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.010	0.000	5.327	0.488	0.488	0.000	0.000	0.000	0.000
142	A	174	ILE	0	0.029	0.015	6.202	-0.335	-0.335	0.000	0.000	0.000	0.000
143	A	175	ALA	0	-0.023	-0.007	3.676	-0.160	-0.037	0.001	-0.019	-0.104	0.000
144	A	176	VAL	0	0.052	0.000	5.409	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.024	0.047	7.392	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.035	-0.029	3.848	-0.131	0.080	0.001	-0.037	-0.174	0.000
147	A	179	ALA	0	-0.024	0.000	5.078	-0.289	-0.346	-0.001	-0.003	0.061	0.000
148	A	180	THR	0	-0.034	-0.050	6.605	0.011	0.011	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.088	-0.060	9.017	0.191	0.191	0.000	0.000	0.000	0.000
150	A	182	ILE	0	0.016	0.024	11.090	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	183	PRO	0	0.006	0.018	13.959	0.044	0.044	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.023	0.015	16.785	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	185	HIS	0	0.009	0.014	17.975	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.026	0.007	20.996	0.006	0.006	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.034	-0.002	21.560	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	188	THR	0	0.010	0.000	23.655	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	189	GLU	-1	-0.802	-0.859	25.699	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	190	VAL	0	0.000	-0.010	20.390	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.006	0.010	23.293	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.014	0.002	25.442	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.053	0.034	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	194	CYS	0	-0.094	-0.063	22.760	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.026	-0.006	25.252	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.023	0.020	28.834	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	TYR	0	-0.124	-0.093	24.366	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.045	-0.033	26.106	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	199	ASP	-1	-0.848	-0.911	29.110	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.901	-0.952	31.197	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.846	-0.888	27.373	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.932	-0.953	28.854	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	203	ILE	0	-0.024	0.013	28.211	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	204	SER	0	0.018	0.006	29.117	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	205	ILE	0	0.007	-0.019	24.443	0.001	0.001	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.964	-0.987	27.881	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	207	GLY	0	0.077	0.043	30.968	0.004	0.004	0.000	0.000	0.000	0.000
176	A	208	LEU	0	-0.005	-0.014	24.744	0.002	0.002	0.000	0.000	0.000	0.000
177	A	209	MET	0	-0.073	-0.037	26.912	0.002	0.002	0.000	0.000	0.000	0.000
178	A	210	GLU	-1	-0.984	-0.968	28.896	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	211	HIS	0	-0.030	-0.012	28.539	0.007	0.007	0.000	0.000	0.000	0.000
180	A	212	ILE	0	-0.048	-0.019	23.211	0.005	0.005	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.010	0.014	26.780	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	214	GLY	0	0.009	-0.031	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	215	PRO	0	-0.009	0.007	20.811	0.003	0.003	0.000	0.000	0.000	0.000
184	A	216	ASP	-1	-0.736	-0.855	21.883	0.031	0.031	0.000	0.000	0.000	0.000
185	A	217	PHE	0	0.013	0.001	18.940	0.006	0.006	0.000	0.000	0.000	0.000
186	A	218	PRO	0	0.003	0.002	19.496	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	219	THR	0	-0.017	-0.018	22.259	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.010	0.016	24.705	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	221	ALA	0	0.012	0.021	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	ILE	0	-0.002	0.005	28.367	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	223	ILE	0	0.002	0.009	23.961	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.002	0.001	27.235	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	225	GLY	0	0.020	-0.004	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	226	ARG	1	0.954	0.964	27.175	0.010	0.010	0.000	0.000	0.000	0.000
195	A	227	ARG	1	0.890	0.932	27.507	0.054	0.054	0.000	0.000	0.000	0.000
196	A	228	GLY	0	-0.003	0.011	25.093	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	229	ILE	0	0.015	0.004	23.553	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.756	-0.841	23.985	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.784	-0.870	23.784	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.018	0.001	19.714	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	233	TYR	0	0.009	-0.029	20.461	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.795	0.860	22.438	0.074	0.074	0.000	0.000	0.000	0.000
203	A	235	THR	0	-0.051	-0.040	21.644	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	236	GLY	0	0.020	0.019	17.658	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.840	0.900	13.248	0.282	0.282	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.051	0.035	18.675	0.013	0.013	0.000	0.000	0.000	0.000
207	A	239	LYS	1	0.891	0.956	19.896	0.045	0.045	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.002	0.007	21.360	0.003	0.003	0.000	0.000	0.000	0.000
209	A	241	TYR	0	-0.004	-0.013	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	242	ILE	0	0.010	0.019	20.653	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	243	ARG	1	0.881	0.934	25.181	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.058	0.017	28.446	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.811	0.911	29.847	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.000	-0.016	32.833	0.004	0.004	0.000	0.000	0.000	0.000
215	A	247	GLU	-1	-0.868	-0.902	35.645	0.021	0.021	0.000	0.000	0.000	0.000
216	A	248	VAL	0	-0.020	-0.014	39.436	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	GLU	-1	-0.892	-0.940	42.440	0.025	0.025	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.007	-0.017	45.116	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.762	-0.845	48.754	0.019	0.019	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.016	-0.001	51.078	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.850	0.905	52.436	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.073	-0.050	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.010	0.001	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.805	0.912	47.440	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	257	GLU	-1	-0.757	-0.872	45.662	0.015	0.015	0.000	0.000	0.000	0.000
226	A	258	THR	0	-0.029	-0.023	43.220	0.001	0.001	0.000	0.000	0.000	0.000
227	A	259	ILE	0	-0.007	0.009	37.517	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.016	0.008	37.795	0.003	0.003	0.000	0.000	0.000	0.000
229	A	261	VAL	0	-0.047	-0.031	31.711	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	262	HIS	0	0.001	-0.028	34.012	0.006	0.006	0.000	0.000	0.000	0.000
231	A	263	GLU	-1	-0.816	-0.891	29.248	0.041	0.041	0.000	0.000	0.000	0.000
232	A	264	ILE	0	-0.007	-0.011	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.030	-0.027	23.458	0.002	0.002	0.000	0.000	0.000	0.000
234	A	266	TYR	0	0.018	-0.003	16.070	0.017	0.017	0.000	0.000	0.000	0.000
235	A	267	GLN	0	-0.044	-0.037	14.008	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	268	VAL	0	-0.031	0.006	19.083	0.010	0.010	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.028	-0.004	21.805	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	270	LYS	1	0.834	0.877	23.429	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.056	0.026	27.064	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.800	0.858	23.852	-0.116	-0.116	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.022	0.001	26.617	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	274	ILE	0	0.020	0.003	28.064	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.804	-0.873	28.303	0.082	0.082	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.825	0.904	27.580	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.020	0.006	30.486	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	278	ALA	0	0.028	0.015	33.405	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	279	GLU	-1	-0.885	-0.919	30.915	0.038	0.038	0.000	0.000	0.000	0.000
248	A	280	LEU	0	0.041	0.016	31.925	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	281	VAL	0	0.010	0.009	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	282	LYS	1	0.765	0.877	35.605	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.861	-0.928	35.238	0.028	0.028	0.000	0.000	0.000	0.000
252	A	284	LYS	1	0.804	0.897	39.017	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	285	ARG	1	0.891	0.951	32.231	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.022	0.022	35.753	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	287	GLU	-1	-0.877	-0.926	38.863	0.016	0.016	0.000	0.000	0.000	0.000
256	A	288	GLY	0	0.035	-0.001	42.063	0.000	0.000	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.015	0.025	38.287	0.000	0.000	0.000	0.000	0.000	0.000
258	A	290	SER	0	-0.061	-0.041	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	ALA	0	-0.030	-0.017	42.664	0.001	0.001	0.000	0.000	0.000	0.000
260	A	292	LEU	0	0.007	0.009	34.989	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	ARG	1	0.768	0.867	38.451	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.758	-0.839	32.688	0.067	0.067	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.804	-0.895	36.006	0.037	0.037	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.022	-0.034	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	297	ASP	-1	-0.862	-0.922	34.628	0.054	0.054	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.749	0.863	33.040	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.873	-0.936	33.503	0.051	0.051	0.000	0.000	0.000	0.000
268	A	300	GLY	0	0.003	0.013	32.844	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	301	MET	0	-0.049	-0.021	27.728	0.001	0.001	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.915	0.950	32.916	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	303	ILE	0	-0.014	0.004	30.844	0.001	0.001	0.000	0.000	0.000	0.000
272	A	304	VAL	0	-0.006	0.006	35.550	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	305	ILE	0	0.003	-0.014	35.289	0.001	0.001	0.000	0.000	0.000	0.000
274	A	306	GLU	-1	-0.868	-0.915	39.785	0.025	0.025	0.000	0.000	0.000	0.000
275	A	307	VAL	0	0.038	0.016	42.788	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.913	0.951	44.928	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	309	ARG	1	0.899	0.934	47.815	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	310	ASP	-1	-0.937	-0.963	50.296	0.014	0.014	0.000	0.000	0.000	0.000
279	A	311	ALA	0	-0.035	-0.007	45.756	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.030	0.018	45.731	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	GLY	0	0.035	0.005	43.554	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	GLU	-1	-0.811	-0.910	40.822	0.012	0.012	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.023	-0.003	40.689	0.000	0.000	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.005	0.007	39.431	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	LEU	0	0.033	0.018	35.565	0.002	0.002	0.000	0.000	0.000	0.000
286	A	318	ASN	0	-0.080	-0.062	35.994	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	ASN	0	-0.046	-0.026	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.022	0.018	33.872	0.001	0.001	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.059	-0.039	30.903	0.002	0.002	0.000	0.000	0.000	0.000
290	A	322	SER	0	-0.091	-0.045	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	323	GLN	0	-0.026	-0.018	30.860	0.000	0.000	0.000	0.000	0.000	0.000
292	A	324	THR	0	-0.032	-0.026	28.636	0.006	0.006	0.000	0.000	0.000	0.000
293	A	325	GLN	0	0.018	-0.010	21.282	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	326	LEU	0	0.048	0.033	26.156	0.004	0.004	0.000	0.000	0.000	0.000
295	A	327	GLN	0	0.006	0.011	27.127	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	328	VAL	0	-0.005	0.016	21.621	0.000	0.000	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.039	-0.017	20.490	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	330	PHE	0	0.026	0.002	15.286	0.006	0.006	0.000	0.000	0.000	0.000
299	A	331	GLY	0	-0.022	-0.018	17.267	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	332	ILE	0	0.014	0.015	15.585	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	333	ASN	0	0.003	0.000	10.979	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	334	MET	0	-0.028	-0.002	12.379	-0.040	-0.040	0.000	0.000	0.000	0.000
303	A	335	VAL	0	0.000	0.010	8.733	0.009	0.009	0.000	0.000	0.000	0.000
304	A	336	ALA	0	0.017	0.017	8.341	-0.099	-0.099	0.000	0.000	0.000	0.000
305	A	337	LEU	0	-0.009	0.000	4.274	-0.092	0.006	-0.001	-0.008	-0.089	0.000
306	A	338	HIS	0	0.064	0.010	8.558	0.100	0.100	0.000	0.000	0.000	0.000
307	A	339	HIS	0	0.018	0.003	12.138	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.037	0.021	9.760	0.014	0.014	0.000	0.000	0.000	0.000
309	A	341	GLN	0	-0.027	-0.008	9.783	-0.074	-0.074	0.000	0.000	0.000	0.000
310	A	342	PRO	0	0.004	0.002	6.901	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.819	0.899	9.169	0.383	0.383	0.000	0.000	0.000	0.000
312	A	344	ILE	0	-0.003	0.005	12.111	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.061	-0.011	14.107	0.015	0.015	0.000	0.000	0.000	0.000
314	A	346	ASN	0	0.035	0.019	16.271	0.013	0.013	0.000	0.000	0.000	0.000
315	A	347	LEU	0	0.039	0.001	18.994	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	348	LYS	1	0.864	0.912	20.651	0.079	0.079	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-0.829	-0.905	17.961	-0.189	-0.189	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.026	-0.023	15.151	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.016	0.008	17.473	0.005	0.005	0.000	0.000	0.000	0.000
320	A	352	ALA	0	0.030	0.023	20.471	0.007	0.007	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.065	-0.027	15.953	0.004	0.004	0.000	0.000	0.000	0.000
322	A	354	PHE	0	-0.007	-0.006	17.369	0.006	0.006	0.000	0.000	0.000	0.000
323	A	355	VAL	0	0.053	0.025	18.379	0.011	0.011	0.000	0.000	0.000	0.000
324	A	356	ARG	1	0.966	0.979	19.867	0.121	0.121	0.000	0.000	0.000	0.000
325	A	357	HIS	0	-0.033	-0.029	15.710	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	358	ARG	1	0.850	0.907	18.950	0.027	0.027	0.000	0.000	0.000	0.000
327	A	359	ARG	1	0.964	0.986	21.837	0.066	0.066	0.000	0.000	0.000	0.000
328	A	360	GLU	-1	-0.930	-0.939	19.292	-0.075	-0.075	0.000	0.000	0.000	0.000
329	A	361	VAL	0	0.023	0.007	19.111	0.007	0.007	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.009	0.008	21.966	0.006	0.006	0.000	0.000	0.000	0.000
331	A	363	THR	0	-0.016	-0.005	25.503	0.004	0.004	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.768	0.868	18.980	0.047	0.047	0.000	0.000	0.000	0.000
333	A	365	ARG	1	0.804	0.890	25.049	0.006	0.006	0.000	0.000	0.000	0.000
334	A	366	THR	0	-0.032	-0.028	26.381	0.004	0.004	0.000	0.000	0.000	0.000
335	A	367	ILE	0	0.006	-0.001	27.921	0.002	0.002	0.000	0.000	0.000	0.000
336	A	368	PHE	0	-0.020	0.016	27.087	0.004	0.004	0.000	0.000	0.000	0.000
337	A	369	GLU	-1	-0.863	-0.950	29.196	0.006	0.006	0.000	0.000	0.000	0.000
338	A	370	LEU	0	0.001	0.010	31.558	0.002	0.002	0.000	0.000	0.000	0.000
339	A	371	ARG	1	0.879	0.935	31.981	0.011	0.011	0.000	0.000	0.000	0.000
340	A	372	LYS	1	0.983	0.998	30.351	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	373	ALA	0	-0.009	-0.009	33.968	0.002	0.002	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.878	0.945	36.948	0.009	0.009	0.000	0.000	0.000	0.000
343	A	375	ASP	-1	-0.828	-0.912	35.283	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.735	0.829	37.784	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	377	ALA	0	0.054	0.014	39.519	0.001	0.001	0.000	0.000	0.000	0.000
346	A	378	HIS	0	0.057	0.039	41.546	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	ILE	0	-0.040	-0.025	40.854	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	LEU	0	-0.038	-0.022	42.691	0.000	0.000	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.800	-0.840	45.513	0.000	0.000	0.000	0.000	0.000	0.000
350	A	382	ALA	0	0.015	0.009	47.140	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	LEU	0	-0.040	-0.017	45.347	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	ALA	0	0.003	0.007	49.301	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	VAL	0	0.022	0.010	51.506	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	ALA	0	-0.004	-0.001	52.236	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	LEU	0	-0.047	-0.036	51.238	0.000	0.000	0.000	0.000	0.000	0.000
356	A	388	ALA	0	-0.043	-0.004	55.010	0.000	0.000	0.000	0.000	0.000	0.000
357	A	389	ASN	0	-0.105	-0.063	57.041	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	390	ILE	0	0.049	0.021	56.142	0.000	0.000	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.910	-0.961	58.805	0.006	0.006	0.000	0.000	0.000	0.000
360	A	392	PRO	0	-0.007	-0.008	60.693	0.000	0.000	0.000	0.000	0.000	0.000
361	A	393	ILE	0	0.010	0.022	54.833	0.000	0.000	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.015	-0.015	57.321	0.000	0.000	0.000	0.000	0.000	0.000
363	A	395	GLU	-1	-0.814	-0.880	59.542	0.006	0.006	0.000	0.000	0.000	0.000
364	A	396	LEU	0	-0.022	0.009	56.580	0.000	0.000	0.000	0.000	0.000	0.000
365	A	397	ILE	0	-0.004	-0.019	54.407	0.000	0.000	0.000	0.000	0.000	0.000
366	A	398	ARG	1	0.764	0.846	57.853	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	399	HIS	0	-0.107	-0.043	60.720	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	ALA	0	-0.019	0.012	57.178	0.000	0.000	0.000	0.000	0.000	0.000
369	A	401	PRO	0	-0.041	-0.021	58.803	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	THR	0	-0.042	-0.055	53.966	0.001	0.001	0.000	0.000	0.000	0.000
371	A	403	PRO	0	0.059	0.013	50.357	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	ALA	0	0.039	0.034	50.790	0.000	0.000	0.000	0.000	0.000	0.000
373	A	405	GLU	-1	-0.840	-0.903	51.742	0.005	0.005	0.000	0.000	0.000	0.000
374	A	406	ALA	0	0.023	0.016	53.586	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	407	LYS	1	0.857	0.932	48.580	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	408	THR	0	-0.054	-0.056	51.943	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	409	ALA	0	0.001	-0.006	53.960	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	410	LEU	0	-0.035	-0.017	51.868	0.000	0.000	0.000	0.000	0.000	0.000
379	A	411	VAL	0	-0.007	-0.004	49.964	0.000	0.000	0.000	0.000	0.000	0.000
380	A	412	ALA	0	-0.057	0.003	53.284	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	413	ASN	0	-0.064	-0.039	56.452	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	414	PRO	0	0.010	0.022	56.140	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	TRP	0	-0.024	-0.024	55.128	0.001	0.001	0.000	0.000	0.000	0.000
384	A	416	GLN	0	0.011	-0.001	57.445	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	417	LEU	0	0.060	0.044	54.791	0.001	0.001	0.000	0.000	0.000	0.000
386	A	418	GLY	0	0.013	0.013	57.611	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	ASN	0	-0.033	-0.034	58.448	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.023	0.012	53.860	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	ALA	0	0.016	0.016	54.835	0.000	0.000	0.000	0.000	0.000	0.000
390	A	422	ALA	0	0.013	-0.001	55.769	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	MET	0	-0.051	-0.019	50.102	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	LEU	0	0.004	-0.003	50.112	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	GLU	-1	-0.908	-0.945	51.300	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	426	ARG	1	0.814	0.881	47.923	0.001	0.001	0.000	0.000	0.000	0.000
395	A	427	ALA	0	-0.048	-0.033	53.036	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	GLY	0	0.013	0.027	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	429	ASP	-1	-0.858	-0.933	47.129	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	430	ASP	-1	-0.879	-0.940	46.387	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	431	ALA	0	-0.028	-0.009	43.022	0.000	0.000	0.000	0.000	0.000	0.000
400	A	432	ALA	0	0.027	0.004	41.755	0.000	0.000	0.000	0.000	0.000	0.000
401	A	433	ARG	1	0.863	0.943	42.317	0.007	0.007	0.000	0.000	0.000	0.000
402	A	434	PRO	0	-0.002	0.000	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	435	GLU	-1	-0.864	-0.940	36.147	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	436	TRP	0	-0.109	-0.055	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	437	LEU	0	-0.051	-0.006	39.450	0.000	0.000	0.000	0.000	0.000	0.000
406	A	438	GLU	-1	-0.867	-0.936	42.925	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	439	PRO	0	-0.007	-0.014	45.674	0.001	0.001	0.000	0.000	0.000	0.000
408	A	440	GLU	-1	-0.893	-0.945	48.858	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	441	PHE	0	-0.029	-0.008	46.846	0.001	0.001	0.000	0.000	0.000	0.000
410	A	442	GLY	0	0.037	0.022	49.002	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	443	VAL	0	-0.003	-0.015	49.683	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	ARG	1	0.857	0.919	52.485	0.003	0.003	0.000	0.000	0.000	0.000
413	A	445	ASP	-1	-0.944	-0.968	55.057	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	446	GLY	0	0.027	0.025	57.721	0.000	0.000	0.000	0.000	0.000	0.000
415	A	447	LEU	0	-0.096	-0.045	57.387	0.001	0.001	0.000	0.000	0.000	0.000
416	A	448	TYR	0	-0.006	-0.030	47.925	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	TYR	0	-0.021	-0.003	52.298	0.000	0.000	0.000	0.000	0.000	0.000
418	A	450	LEU	0	0.013	0.013	49.697	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	THR	0	0.051	0.021	44.925	0.000	0.000	0.000	0.000	0.000	0.000
420	A	452	GLU	-1	-0.772	-0.903	45.898	0.001	0.001	0.000	0.000	0.000	0.000
421	A	453	GLN	0	-0.014	-0.006	38.953	0.001	0.001	0.000	0.000	0.000	0.000
422	A	454	GLN	0	0.046	0.019	44.015	0.001	0.001	0.000	0.000	0.000	0.000
423	A	455	ALA	0	0.011	0.011	46.111	0.001	0.001	0.000	0.000	0.000	0.000
424	A	456	GLN	0	-0.072	-0.048	43.819	0.000	0.000	0.000	0.000	0.000	0.000
425	A	457	ALA	0	0.015	0.009	43.943	0.001	0.001	0.000	0.000	0.000	0.000
426	A	458	ILE	0	-0.033	-0.021	45.511	0.001	0.001	0.000	0.000	0.000	0.000
427	A	459	LEU	0	-0.054	-0.029	48.711	0.001	0.001	0.000	0.000	0.000	0.000
428	A	460	ASP	-1	-0.891	-0.923	44.129	0.013	0.013	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.067	-0.014	46.862	0.001	0.001	0.000	0.000	0.000	0.000
430	A	462	ARG	1	0.963	0.975	44.122	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	463	LEU	0	0.091	0.025	49.750	0.000	0.000	0.000	0.000	0.000	0.000
432	A	464	GLN	0	-0.023	-0.015	48.608	0.000	0.000	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.856	0.910	45.198	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	466	LEU	0	0.050	0.035	51.112	0.000	0.000	0.000	0.000	0.000	0.000
435	A	467	THR	0	-0.083	-0.030	53.176	0.000	0.000	0.000	0.000	0.000	0.000
436	A	468	GLY	0	0.055	0.016	54.248	0.000	0.000	0.000	0.000	0.000	0.000
437	A	469	LEU	0	0.021	0.009	50.837	0.000	0.000	0.000	0.000	0.000	0.000
438	A	470	GLU	-1	-0.847	-0.899	47.840	0.016	0.016	0.000	0.000	0.000	0.000
439	A	471	HIS	0	0.046	0.026	49.607	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	GLU	-1	-0.858	-0.945	51.031	0.007	0.007	0.000	0.000	0.000	0.000
441	A	473	LYS	1	0.832	0.901	44.747	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	474	LEU	0	-0.028	-0.006	45.440	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	LEU	0	0.017	0.007	46.868	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	476	ASP	-1	-0.846	-0.920	47.366	0.007	0.007	0.000	0.000	0.000	0.000
445	A	477	GLU	-1	-0.771	-0.840	40.840	0.011	0.011	0.000	0.000	0.000	0.000
446	A	478	TYR	0	-0.084	-0.080	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.822	0.890	44.884	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	480	GLU	-1	-0.918	-0.949	41.989	0.009	0.009	0.000	0.000	0.000	0.000
449	A	481	LEU	0	-0.034	-0.018	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	482	LEU	0	-0.028	-0.008	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.890	-0.935	43.002	0.000	0.000	0.000	0.000	0.000	0.000
452	A	484	GLN	0	-0.068	-0.043	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	485	ILE	0	-0.022	-0.015	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	486	ALA	0	0.012	0.008	39.050	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	487	GLU	-1	-0.758	-0.856	36.725	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	488	LEU	0	-0.013	-0.013	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	489	LEU	0	-0.026	-0.016	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	490	ARG	1	0.830	0.892	37.717	0.007	0.007	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.042	-0.019	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	492	LEU	0	-0.036	-0.020	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	493	GLY	0	-0.031	0.001	34.152	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	494	SER	0	-0.029	-0.009	35.770	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	495	ALA	0	0.032	0.009	32.654	0.000	0.000	0.000	0.000	0.000	0.000
464	A	496	ASP	-1	-0.899	-0.952	32.772	-0.028	-0.028	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.792	0.891	34.526	0.011	0.011	0.000	0.000	0.000	0.000
466	A	498	LEU	0	-0.001	-0.004	27.974	0.001	0.001	0.000	0.000	0.000	0.000
467	A	499	MET	0	-0.012	-0.019	27.349	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	500	GLU	-1	-0.884	-0.912	30.693	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	501	VAL	0	0.024	0.017	29.119	0.002	0.002	0.000	0.000	0.000	0.000
470	A	502	ILE	0	-0.030	-0.016	25.435	0.001	0.001	0.000	0.000	0.000	0.000
471	A	503	ARG	1	0.796	0.869	27.714	0.021	0.021	0.000	0.000	0.000	0.000
472	A	504	GLU	-1	-0.847	-0.932	29.927	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	505	GLU	-1	-0.795	-0.870	25.684	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	506	LEU	0	-0.055	-0.025	23.512	0.004	0.004	0.000	0.000	0.000	0.000
475	A	507	GLU	-1	-0.789	-0.883	27.045	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	508	LEU	0	0.019	0.027	29.527	0.003	0.003	0.000	0.000	0.000	0.000
477	A	509	VAL	0	-0.002	-0.008	23.700	0.006	0.006	0.000	0.000	0.000	0.000
478	A	510	ARG	1	0.805	0.884	27.011	0.010	0.010	0.000	0.000	0.000	0.000
479	A	511	GLU	-1	-0.976	-0.982	28.551	0.016	0.016	0.000	0.000	0.000	0.000
480	A	512	GLN	0	-0.062	-0.030	28.574	0.005	0.005	0.000	0.000	0.000	0.000
481	A	513	PHE	0	-0.029	-0.033	24.928	0.008	0.008	0.000	0.000	0.000	0.000
482	A	514	GLY	0	-0.010	0.021	26.456	0.003	0.003	0.000	0.000	0.000	0.000
483	A	515	ASP	-1	-0.779	-0.855	26.380	0.046	0.046	0.000	0.000	0.000	0.000
484	A	516	LYS	1	0.950	0.968	28.847	-0.026	-0.026	0.000	0.000	0.000	0.000
485	A	517	ARG	1	0.727	0.812	25.649	0.001	0.001	0.000	0.000	0.000	0.000
486	A	518	ARG	1	0.841	0.923	24.449	-0.062	-0.062	0.000	0.000	0.000	0.000
487	A	519	THR	0	-0.040	-0.018	25.523	0.002	0.002	0.000	0.000	0.000	0.000
488	A	520	GLU	-1	-0.854	-0.897	27.906	0.008	0.008	0.000	0.000	0.000	0.000
489	A	521	ILE	0	0.003	0.005	27.269	0.000	0.000	0.000	0.000	0.000	0.000
490	A	522	THR	0	0.016	-0.002	30.166	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)