FMO DATABASE

FMODB ID: KGZK3

Calculation Name: 1RH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH1

Chain ID: A

ChEMBL ID:

UniProt ID: P05819

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	OptAll
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	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7932451.150989
FMO2-HF: Nuclear repulsion	7747723.681448
FMO2-HF: Total energy	-184727.469542
FMO2-MP2: Total energy	-185268.064438

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:10:THR)

Summations of interaction energy for fragment #1(A:10:THR)

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.
-5.539	0.02	4.784	-4.005	-6.337	-0.02

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.024

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	12	GLY	0	-0.011	0.011	3.530	-1.271	0.309	0.017	-0.715	-0.882	-0.002
4	A	13	ILE	0	-0.042	-0.039	4.550	0.520	0.601	-0.001	-0.006	-0.074	0.000
5	A	14	ASP	-1	-0.808	-0.888	5.909	-1.730	-1.730	0.000	0.000	0.000	0.000
6	A	15	TYR	0	-0.033	-0.009	7.629	0.294	0.294	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.032	0.004	8.470	0.210	0.210	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.850	-0.937	10.090	-0.825	-0.825	0.000	0.000	0.000	0.000
9	A	18	THR	0	-0.045	-0.018	12.402	0.107	0.107	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.062	-0.012	12.829	0.057	0.057	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.000	0.003	12.984	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.004	-0.010	9.612	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	22	TRP	0	0.048	0.020	12.303	0.040	0.040	0.000	0.000	0.000	0.000
14	A	23	PRO	0	-0.037	-0.041	13.448	0.010	0.010	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.006	-0.017	13.551	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.061	-0.029	15.280	0.046	0.046	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.031	0.024	16.454	0.016	0.016	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.826	0.892	10.547	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.002	0.009	17.602	0.016	0.016	0.000	0.000	0.000	0.000
20	A	29	PRO	0	-0.037	-0.021	19.995	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	30	GLY	0	-0.021	0.028	22.875	0.012	0.012	0.000	0.000	0.000	0.000
22	A	44	SER	0	-0.013	-0.022	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	45	MET	0	-0.055	-0.003	29.378	0.004	0.004	0.000	0.000	0.000	0.000
24	A	46	PRO	0	0.009	-0.010	29.523	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	47	PRO	0	0.003	-0.002	25.269	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	48	GLY	0	0.010	0.004	28.117	0.005	0.005	0.000	0.000	0.000	0.000
27	A	49	TRP	0	-0.070	-0.013	29.415	0.000	0.000	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.010	0.001	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	51	ASP	-1	-0.991	-0.985	33.550	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	52	TYR	0	-0.017	-0.024	29.050	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.009	-0.004	28.347	0.008	0.008	0.000	0.000	0.000	0.000
32	A	54	PRO	0	0.027	0.000	28.846	0.004	0.004	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.079	-0.050	26.863	0.002	0.002	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.041	0.027	25.317	0.007	0.007	0.000	0.000	0.000	0.000
35	A	57	ILE	0	-0.044	-0.025	21.225	0.010	0.010	0.000	0.000	0.000	0.000
36	A	58	ALA	0	0.066	0.049	21.555	0.000	0.000	0.000	0.000	0.000	0.000
37	A	59	LEU	0	-0.014	-0.002	23.477	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.043	-0.030	22.931	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	61	GLN	0	-0.017	-0.003	21.064	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	62	SER	0	0.016	0.004	21.886	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.025	-0.007	23.013	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.036	0.026	16.382	0.005	0.005	0.000	0.000	0.000	0.000
43	A	65	PHE	0	0.040	0.010	21.104	0.007	0.007	0.000	0.000	0.000	0.000
44	A	66	PRO	0	-0.018	-0.009	20.023	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	67	GLY	0	0.008	-0.002	20.097	0.025	0.025	0.000	0.000	0.000	0.000
46	A	68	ILE	0	-0.060	-0.027	21.482	0.017	0.017	0.000	0.000	0.000	0.000
47	A	69	ILE	0	0.005	0.007	18.768	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.798	0.884	19.220	0.235	0.235	0.000	0.000	0.000	0.000
49	A	71	ARG	1	0.895	0.939	18.944	0.102	0.102	0.000	0.000	0.000	0.000
50	A	72	ILE	0	-0.009	0.003	17.312	0.031	0.031	0.000	0.000	0.000	0.000
51	A	73	ILE	0	0.003	-0.015	18.741	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	74	LEU	0	-0.039	-0.003	15.477	0.003	0.003	0.000	0.000	0.000	0.000
53	A	75	ASP	-1	-0.778	-0.913	18.804	0.040	0.040	0.000	0.000	0.000	0.000
54	A	76	LYS	1	0.823	0.919	21.789	0.089	0.089	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.743	-0.855	23.970	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.024	0.002	23.332	0.008	0.008	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.895	-0.949	26.604	0.008	0.008	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.900	-0.962	29.561	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.015	0.001	30.056	0.000	0.000	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.790	-0.872	25.737	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	83	TRP	0	-0.090	-0.062	24.177	0.020	0.020	0.000	0.000	0.000	0.000
62	A	84	SER	0	-0.003	-0.009	20.716	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.037	-0.014	18.140	0.001	0.001	0.000	0.000	0.000	0.000
64	A	86	TRP	0	0.007	-0.003	11.740	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	87	SER	0	-0.020	-0.028	17.954	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.005	0.009	17.536	0.003	0.003	0.000	0.000	0.000	0.000
67	A	89	SER	0	-0.054	-0.028	20.149	0.007	0.007	0.000	0.000	0.000	0.000
68	A	90	VAL	0	0.044	0.031	17.462	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	91	HIS	1	0.800	0.883	20.523	0.196	0.196	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.008	0.000	23.099	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	93	PRO	0	0.007	-0.002	24.154	0.004	0.004	0.000	0.000	0.000	0.000
72	A	94	TRP	0	-0.050	-0.023	26.070	0.020	0.020	0.000	0.000	0.000	0.000
73	A	95	GLY	0	0.031	0.024	27.215	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.073	-0.058	29.050	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.824	-0.908	24.016	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.853	0.932	24.531	0.221	0.221	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.025	0.030	19.574	0.000	0.000	0.000	0.000	0.000	0.000
78	A	100	SER	0	0.028	-0.006	22.772	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	101	ALA	0	-0.035	0.004	24.932	0.010	0.010	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.035	0.012	23.429	0.009	0.009	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.879	0.941	20.074	0.366	0.366	0.000	0.000	0.000	0.000
82	A	104	THR	0	0.002	0.005	23.803	0.010	0.010	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.035	-0.013	27.242	0.015	0.015	0.000	0.000	0.000	0.000
84	A	106	LEU	0	-0.019	0.004	20.319	0.013	0.013	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.829	-0.895	24.161	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.080	-0.064	26.072	0.025	0.025	0.000	0.000	0.000	0.000
87	A	109	GLY	0	0.017	0.016	28.007	0.014	0.014	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.023	0.018	22.237	0.008	0.008	0.000	0.000	0.000	0.000
89	A	111	ARG	1	0.826	0.917	26.809	0.175	0.175	0.000	0.000	0.000	0.000
90	A	112	GLY	0	-0.034	-0.009	30.048	0.014	0.014	0.000	0.000	0.000	0.000
91	A	113	GLY	0	-0.014	0.005	27.703	0.009	0.009	0.000	0.000	0.000	0.000
92	A	114	LEU	0	-0.024	0.004	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	115	PRO	0	-0.026	-0.017	24.392	0.016	0.016	0.000	0.000	0.000	0.000
94	A	116	GLU	-1	-0.732	-0.849	23.967	-0.154	-0.154	0.000	0.000	0.000	0.000
95	A	117	PRO	0	-0.018	-0.002	23.084	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	118	SER	0	-0.081	-0.050	19.722	0.011	0.011	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.835	0.913	17.743	0.324	0.324	0.000	0.000	0.000	0.000
98	A	120	PRO	0	0.015	0.027	16.101	0.046	0.046	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.008	-0.007	18.916	0.035	0.035	0.000	0.000	0.000	0.000
100	A	122	ALA	0	0.001	-0.012	19.929	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.027	-0.001	21.413	0.041	0.041	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.005	0.008	21.972	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	125	PHE	0	-0.022	-0.042	17.857	0.019	0.019	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.004	-0.005	22.070	0.015	0.015	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.799	0.875	22.791	0.130	0.130	0.000	0.000	0.000	0.000
106	A	128	LEU	0	-0.052	-0.028	18.636	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	129	GLU	-1	-0.871	-0.926	23.197	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	130	PRO	0	-0.017	-0.010	23.889	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	131	ALA	0	-0.004	0.001	21.665	0.007	0.007	0.000	0.000	0.000	0.000
110	A	132	SER	0	-0.021	-0.054	23.799	0.014	0.014	0.000	0.000	0.000	0.000
111	A	133	GLY	0	-0.019	-0.004	24.608	0.008	0.008	0.000	0.000	0.000	0.000
112	A	134	ASN	0	-0.085	-0.061	25.632	0.018	0.018	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.803	-0.859	23.682	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	136	GLN	0	0.059	0.010	24.253	0.009	0.009	0.000	0.000	0.000	0.000
115	A	137	LYS	1	0.795	0.897	21.987	0.028	0.028	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.035	0.013	15.344	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	139	ILE	0	0.000	0.005	17.769	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	140	ARG	1	0.740	0.848	11.517	0.248	0.248	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.040	0.034	15.815	0.013	0.013	0.000	0.000	0.000	0.000
120	A	142	MET	0	-0.025	-0.002	13.020	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.029	0.009	14.698	0.073	0.073	0.000	0.000	0.000	0.000
122	A	144	THR	0	-0.007	-0.006	14.772	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	145	GLN	0	0.015	0.003	15.954	0.077	0.077	0.000	0.000	0.000	0.000
124	A	146	GLN	0	0.034	0.011	16.308	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	147	LEU	0	0.034	0.027	13.812	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.828	-0.931	16.504	-0.359	-0.359	0.000	0.000	0.000	0.000
127	A	149	GLN	0	-0.033	-0.009	18.860	0.002	0.002	0.000	0.000	0.000	0.000
128	A	150	VAL	0	0.000	-0.002	13.466	0.003	0.003	0.000	0.000	0.000	0.000
129	A	151	THR	0	-0.006	-0.028	14.080	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	152	ASP	-1	-0.838	-0.907	16.331	-0.307	-0.307	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.030	0.000	14.032	0.048	0.048	0.000	0.000	0.000	0.000
132	A	154	PRO	0	0.021	0.006	16.826	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.084	0.033	16.382	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.036	-0.031	16.492	0.010	0.010	0.000	0.000	0.000	0.000
135	A	157	GLN	0	-0.055	-0.034	16.803	0.030	0.030	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.025	0.033	11.745	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	159	PRO	0	0.040	0.017	8.647	0.089	0.089	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.014	-0.005	10.356	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.021	0.014	7.316	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	162	GLY	0	-0.021	-0.004	3.996	0.013	0.157	0.000	-0.020	-0.124	0.000
141	A	163	ASN	0	-0.074	-0.033	4.379	-0.417	-0.233	0.000	-0.021	-0.163	0.000
142	A	164	ASN	0	-0.023	-0.005	3.126	-1.453	-0.335	0.177	-0.499	-0.796	-0.004
143	A	165	VAL	0	-0.001	-0.001	5.629	0.423	0.423	0.000	0.000	0.000	0.000
144	A	166	PRO	0	-0.016	0.002	9.347	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	167	VAL	0	-0.032	0.001	10.878	0.049	0.049	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.800	0.909	13.569	0.390	0.390	0.000	0.000	0.000	0.000
147	A	169	TYR	0	-0.116	-0.109	15.614	0.038	0.038	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.772	0.841	7.351	1.825	1.825	0.000	0.000	0.000	0.000
149	A	171	LEU	0	-0.036	-0.021	13.319	0.134	0.134	0.000	0.000	0.000	0.000
150	A	172	THR	0	0.052	0.039	11.204	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.772	-0.863	13.746	-0.361	-0.361	0.000	0.000	0.000	0.000
152	A	174	LEU	0	-0.016	-0.007	15.973	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	175	MET	0	-0.032	0.016	18.815	0.026	0.026	0.000	0.000	0.000	0.000
154	A	176	GLN	0	0.011	-0.002	20.618	0.009	0.009	0.000	0.000	0.000	0.000
155	A	177	ASN	0	-0.021	-0.020	24.297	0.010	0.010	0.000	0.000	0.000	0.000
156	A	178	GLY	0	0.036	0.013	25.498	0.011	0.011	0.000	0.000	0.000	0.000
157	A	179	THR	0	-0.025	-0.015	24.762	0.010	0.010	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.002	-0.017	16.763	0.021	0.021	0.000	0.000	0.000	0.000
159	A	181	TYR	0	-0.002	0.001	20.506	0.018	0.018	0.000	0.000	0.000	0.000
160	A	182	MET	0	-0.009	0.004	15.323	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	183	ALA	0	0.036	0.005	17.742	0.047	0.047	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.042	-0.006	17.279	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	185	ILE	0	0.028	0.001	13.478	0.059	0.059	0.000	0.000	0.000	0.000
164	A	186	GLY	0	0.071	0.003	16.854	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	187	GLY	0	0.008	-0.002	18.157	0.038	0.038	0.000	0.000	0.000	0.000
166	A	188	ILE	0	-0.042	-0.006	15.707	0.055	0.055	0.000	0.000	0.000	0.000
167	A	189	PRO	0	-0.044	-0.034	14.806	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	190	MET	0	0.013	0.056	11.688	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	191	THR	0	-0.088	-0.065	6.944	0.114	0.114	0.000	0.000	0.000	0.000
170	A	192	VAL	0	0.080	0.057	6.560	-0.449	-0.449	0.000	0.000	0.000	0.000
171	A	193	PRO	0	0.008	0.003	2.225	-0.338	-0.187	3.450	-1.404	-2.197	-0.003
172	A	194	VAL	0	-0.001	0.002	4.146	-0.032	0.127	0.000	-0.067	-0.092	0.000
173	A	195	VAL	0	-0.002	-0.007	4.035	0.669	0.832	-0.001	-0.013	-0.149	0.000
174	A	196	ASP	-1	-0.879	-0.957	6.696	0.037	0.037	0.000	0.000	0.000	0.000
175	A	197	ALA	0	-0.003	-0.001	10.064	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	198	VAL	0	0.031	0.017	12.757	0.021	0.021	0.000	0.000	0.000	0.000
177	A	199	PRO	0	-0.015	-0.008	15.152	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	200	VAL	0	0.033	0.023	17.944	0.027	0.027	0.000	0.000	0.000	0.000
179	A	201	PRO	0	0.054	0.029	20.079	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.745	-0.849	23.229	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.799	0.877	22.468	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	204	SER	0	-0.078	-0.040	27.782	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	ARG	1	0.848	0.924	29.882	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	206	PRO	0	0.080	0.034	28.973	0.002	0.002	0.000	0.000	0.000	0.000
185	A	207	GLY	0	-0.016	0.001	28.219	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.076	-0.035	27.584	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.035	0.010	22.405	0.012	0.012	0.000	0.000	0.000	0.000
188	A	210	ILE	0	-0.016	-0.005	23.080	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.863	0.908	23.605	0.046	0.046	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.874	-0.911	22.682	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	213	VAL	0	0.004	0.009	20.397	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.018	0.007	16.115	0.029	0.029	0.000	0.000	0.000	0.000
193	A	215	SER	0	-0.005	-0.003	14.322	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	216	ALA	0	0.029	0.021	9.883	0.064	0.064	0.000	0.000	0.000	0.000
195	A	217	PRO	0	0.027	0.037	5.972	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	218	VAL	0	-0.043	-0.040	6.247	-0.616	-0.616	0.000	0.000	0.000	0.000
197	A	219	SER	0	-0.032	-0.012	6.442	-0.098	-0.098	0.000	0.000	0.000	0.000
198	A	220	PRO	0	0.069	0.038	5.340	0.026	0.026	0.000	0.000	0.000	0.000
199	A	221	ASN	0	-0.033	-0.020	7.005	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	222	LEU	0	-0.021	0.004	9.296	0.005	0.005	0.000	0.000	0.000	0.000
201	A	223	PRO	0	0.017	0.017	10.301	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.883	-0.956	10.596	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.044	-0.004	11.869	0.044	0.044	0.000	0.000	0.000	0.000
204	A	226	VAL	0	0.021	-0.005	13.842	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	227	LEU	0	-0.014	-0.010	13.232	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	228	SER	0	0.030	0.000	17.600	0.033	0.033	0.000	0.000	0.000	0.000
207	A	229	VAL	0	0.004	-0.002	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	230	GLY	0	0.030	0.009	21.687	0.002	0.002	0.000	0.000	0.000	0.000
209	A	231	GLN	0	-0.013	-0.008	25.169	0.006	0.006	0.000	0.000	0.000	0.000
210	A	232	MET	0	0.028	0.029	21.451	0.002	0.002	0.000	0.000	0.000	0.000
211	A	233	ASN	0	0.001	-0.010	25.273	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	234	THR	0	-0.002	0.009	28.756	0.005	0.005	0.000	0.000	0.000	0.000
213	A	235	PRO	0	-0.020	-0.020	30.919	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	236	VAL	0	0.045	0.040	29.300	0.004	0.004	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.930	0.946	32.790	0.084	0.084	0.000	0.000	0.000	0.000
216	A	238	SER	0	0.000	0.008	31.729	0.006	0.006	0.000	0.000	0.000	0.000
217	A	239	ASN	0	0.028	-0.003	32.637	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	240	PRO	0	0.021	0.017	31.461	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	241	GLU	-1	-0.838	-0.890	30.210	-0.159	-0.159	0.000	0.000	0.000	0.000
220	A	242	ILE	0	-0.072	-0.028	25.392	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	243	GLN	0	-0.026	-0.008	27.039	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	244	GLU	-1	-0.779	-0.883	23.642	-0.185	-0.185	0.000	0.000	0.000	0.000
223	A	245	ASP	-1	-0.901	-0.950	26.598	-0.116	-0.116	0.000	0.000	0.000	0.000
224	A	246	GLY	0	-0.002	0.005	25.293	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	247	VAL	0	-0.025	-0.016	22.260	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	248	ILE	0	0.020	0.028	24.711	0.003	0.003	0.000	0.000	0.000	0.000
227	A	249	SER	0	0.026	0.014	25.894	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.852	-0.910	26.937	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.020	-0.024	26.414	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	252	GLY	0	-0.018	-0.008	26.499	0.020	0.020	0.000	0.000	0.000	0.000
231	A	253	ASN	0	-0.031	-0.032	26.305	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	254	TYR	0	0.005	0.006	24.757	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	255	VAL	0	-0.018	0.001	23.462	0.022	0.022	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.739	-0.837	22.006	-0.268	-0.268	0.000	0.000	0.000	0.000
235	A	257	ALA	0	0.032	0.015	17.565	0.004	0.004	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.036	0.018	18.047	0.035	0.035	0.000	0.000	0.000	0.000
237	A	259	TYR	0	-0.037	-0.059	17.700	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	260	THR	0	-0.051	-0.042	15.098	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	261	MET	0	0.017	0.025	9.066	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.038	0.018	11.717	0.138	0.138	0.000	0.000	0.000	0.000
241	A	263	SER	0	-0.002	-0.012	9.107	-0.143	-0.143	0.000	0.000	0.000	0.000
242	A	264	ASN	0	-0.087	-0.039	8.404	0.324	0.324	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.018	-0.003	9.350	0.006	0.006	0.000	0.000	0.000	0.000
244	A	266	HIS	0	-0.025	-0.028	2.554	-1.092	0.849	1.143	-1.255	-1.828	-0.011
245	A	267	ASP	-1	-0.742	-0.825	6.157	-1.484	-1.484	0.000	0.000	0.000	0.000
246	A	268	VAL	0	0.014	0.015	4.764	-0.833	-0.795	-0.001	-0.005	-0.032	0.000
247	A	269	ILE	0	-0.008	-0.011	7.093	0.468	0.468	0.000	0.000	0.000	0.000
248	A	270	VAL	0	0.002	0.005	8.984	0.072	0.072	0.000	0.000	0.000	0.000
249	A	271	ARG	1	0.842	0.922	10.561	0.170	0.170	0.000	0.000	0.000	0.000
250	A	272	PHE	0	0.007	-0.007	12.622	0.012	0.012	0.000	0.000	0.000	0.000
251	A	273	PRO	0	0.030	0.015	15.468	0.018	0.018	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.919	-0.947	17.485	0.006	0.006	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.000	0.005	20.145	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	276	SER	0	-0.069	-0.049	19.494	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	277	GLY	0	-0.015	-0.008	22.000	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.053	-0.016	18.570	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.003	0.003	18.691	0.003	0.003	0.000	0.000	0.000	0.000
258	A	280	PRO	0	-0.019	-0.017	14.095	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	281	LEU	0	-0.027	-0.016	13.873	0.019	0.019	0.000	0.000	0.000	0.000
260	A	282	TYR	0	-0.028	-0.029	10.177	0.025	0.025	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.016	-0.019	10.523	0.153	0.153	0.000	0.000	0.000	0.000
262	A	284	SER	0	-0.020	-0.017	10.233	-0.268	-0.268	0.000	0.000	0.000	0.000
263	A	285	ALA	0	0.033	0.003	9.433	0.195	0.195	0.000	0.000	0.000	0.000
264	A	286	VAL	0	-0.003	-0.005	10.363	-0.065	-0.065	0.000	0.000	0.000	0.000
265	A	287	GLU	-1	-0.746	-0.832	13.038	0.007	0.007	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.020	0.008	14.927	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	289	LEU	0	-0.032	-0.005	16.214	0.029	0.029	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.763	-0.883	19.864	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	291	SER	0	0.043	-0.007	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.029	-0.001	25.561	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	293	SER	0	-0.015	-0.004	19.338	0.001	0.001	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.008	-0.002	21.053	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	295	SER	0	-0.004	-0.007	22.519	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	296	GLN	0	-0.041	-0.025	21.690	0.008	0.008	0.000	0.000	0.000	0.000
275	A	297	ARG	1	0.771	0.859	14.703	0.329	0.329	0.000	0.000	0.000	0.000
276	A	298	GLN	0	0.016	0.008	20.260	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	299	GLU	-1	-0.826	-0.913	23.202	-0.082	-0.082	0.000	0.000	0.000	0.000
278	A	300	ALA	0	-0.036	-0.001	19.316	0.004	0.004	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.784	-0.862	18.232	-0.294	-0.294	0.000	0.000	0.000	0.000
280	A	302	ASN	0	-0.042	-0.029	21.401	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	303	ASN	0	-0.034	-0.027	23.771	0.005	0.005	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.034	0.023	19.824	0.000	0.000	0.000	0.000	0.000	0.000
283	A	305	LYS	1	0.869	0.934	21.896	0.178	0.178	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.908	-0.957	23.918	-0.107	-0.107	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.917	-0.959	23.665	-0.066	-0.066	0.000	0.000	0.000	0.000
286	A	308	PHE	0	-0.057	-0.026	20.450	0.000	0.000	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.820	0.891	23.864	0.135	0.135	0.000	0.000	0.000	0.000
288	A	310	VAL	0	0.016	0.001	27.260	0.005	0.005	0.000	0.000	0.000	0.000
289	A	311	LYS	1	0.837	0.906	21.674	0.145	0.145	0.000	0.000	0.000	0.000
290	A	312	LYS	1	0.839	0.923	25.412	0.166	0.166	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.891	-0.959	26.954	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	314	GLN	0	-0.009	0.003	28.859	0.002	0.002	0.000	0.000	0.000	0.000
293	A	315	GLU	-1	-0.810	-0.893	24.605	-0.120	-0.120	0.000	0.000	0.000	0.000
294	A	316	ASN	0	-0.047	-0.032	29.283	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	317	ASP	-1	-0.806	-0.895	31.105	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.791	-0.903	31.939	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.916	0.957	28.214	0.096	0.096	0.000	0.000	0.000	0.000
298	A	320	THR	0	-0.060	-0.029	33.475	0.004	0.004	0.000	0.000	0.000	0.000
299	A	321	VAL	0	-0.011	0.002	36.630	0.004	0.004	0.000	0.000	0.000	0.000
300	A	322	LEU	0	0.012	0.045	33.922	0.003	0.003	0.000	0.000	0.000	0.000
301	A	323	THR	0	-0.038	-0.037	35.392	0.003	0.003	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.826	0.897	38.144	0.052	0.052	0.000	0.000	0.000	0.000
303	A	325	THR	0	-0.004	-0.029	40.991	0.004	0.004	0.000	0.000	0.000	0.000
304	A	326	SER	0	-0.024	-0.006	39.392	0.004	0.004	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.819	-0.890	41.661	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	328	VAL	0	0.009	0.009	43.905	0.003	0.003	0.000	0.000	0.000	0.000
307	A	329	ILE	0	0.004	0.005	44.743	0.003	0.003	0.000	0.000	0.000	0.000
308	A	330	ILE	0	0.023	0.014	42.650	0.002	0.002	0.000	0.000	0.000	0.000
309	A	331	SER	0	-0.045	-0.032	46.845	0.002	0.002	0.000	0.000	0.000	0.000
310	A	332	VAL	0	-0.007	-0.006	49.744	0.002	0.002	0.000	0.000	0.000	0.000
311	A	333	GLY	0	0.033	0.004	49.796	0.002	0.002	0.000	0.000	0.000	0.000
312	A	334	ASP	-1	-0.839	-0.898	49.945	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	335	LYS	1	0.768	0.884	52.762	0.024	0.024	0.000	0.000	0.000	0.000
314	A	336	VAL	0	0.000	0.001	54.509	0.001	0.001	0.000	0.000	0.000	0.000
315	A	337	GLY	0	0.043	0.020	54.344	0.001	0.001	0.000	0.000	0.000	0.000
316	A	338	GLU	-1	-0.914	-0.938	55.332	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	339	TYR	0	-0.091	-0.049	58.190	0.001	0.001	0.000	0.000	0.000	0.000
318	A	340	LEU	0	-0.045	-0.022	56.577	0.001	0.001	0.000	0.000	0.000	0.000
319	A	341	GLY	0	0.011	0.018	57.452	0.001	0.001	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.815	-0.919	53.239	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.857	0.920	52.079	0.009	0.009	0.000	0.000	0.000	0.000
322	A	344	TYR	0	-0.017	-0.015	51.736	0.000	0.000	0.000	0.000	0.000	0.000
323	A	345	LYS	1	0.802	0.892	50.611	0.020	0.020	0.000	0.000	0.000	0.000
324	A	346	ALA	0	-0.016	-0.011	47.759	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	347	LEU	0	0.005	0.016	46.603	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	348	SER	0	0.019	0.000	46.420	0.000	0.000	0.000	0.000	0.000	0.000
327	A	349	ARG	1	0.753	0.873	43.714	0.026	0.026	0.000	0.000	0.000	0.000
328	A	350	GLU	-1	-0.792	-0.902	41.693	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	351	ILE	0	-0.025	0.004	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	352	ALA	0	-0.011	0.004	41.718	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	353	GLU	-1	-0.903	-0.960	38.305	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	354	ASN	0	-0.051	-0.037	37.088	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	355	ILE	0	0.009	0.000	37.011	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	356	ASN	0	-0.049	-0.031	34.663	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	357	ASN	0	-0.062	-0.029	32.469	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	358	PHE	0	0.011	0.004	32.804	0.001	0.001	0.000	0.000	0.000	0.000
337	A	359	GLN	0	-0.021	-0.017	28.977	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	360	GLY	0	-0.020	-0.007	29.368	0.001	0.001	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.829	0.928	30.374	0.037	0.037	0.000	0.000	0.000	0.000
340	A	362	THR	0	0.016	0.000	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	363	ILE	0	-0.029	-0.012	36.204	0.000	0.000	0.000	0.000	0.000	0.000
342	A	364	ARG	1	0.761	0.858	39.811	0.001	0.001	0.000	0.000	0.000	0.000
343	A	365	SER	0	0.012	-0.009	42.020	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	366	TYR	0	0.052	0.014	44.149	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	367	ASP	-1	-0.918	-0.957	47.595	0.009	0.009	0.000	0.000	0.000	0.000
346	A	368	ASP	-1	-0.839	-0.889	44.462	0.009	0.009	0.000	0.000	0.000	0.000
347	A	369	ALA	0	0.016	0.021	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	370	MET	0	0.020	0.010	48.251	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	371	SER	0	-0.085	-0.047	49.706	0.000	0.000	0.000	0.000	0.000	0.000
350	A	372	SER	0	0.011	-0.019	49.177	0.000	0.000	0.000	0.000	0.000	0.000
351	A	373	ILE	0	0.014	-0.008	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	374	ASN	0	-0.017	-0.004	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.774	0.876	50.691	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.003	0.016	54.022	0.000	0.000	0.000	0.000	0.000	0.000
355	A	377	MET	0	-0.009	0.004	56.427	0.000	0.000	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.031	-0.001	59.220	0.000	0.000	0.000	0.000	0.000	0.000
357	A	379	ASN	0	-0.026	-0.011	58.713	0.001	0.001	0.000	0.000	0.000	0.000
358	A	380	PRO	0	-0.006	-0.006	61.457	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	381	SER	0	0.021	0.009	63.624	0.000	0.000	0.000	0.000	0.000	0.000
360	A	382	LEU	0	0.007	0.021	59.236	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	383	LYS	1	0.826	0.895	62.678	0.003	0.003	0.000	0.000	0.000	0.000
362	A	384	ILE	0	0.017	0.016	64.285	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	385	ASN	0	-0.053	-0.039	67.074	0.001	0.001	0.000	0.000	0.000	0.000
364	A	386	ALA	0	0.034	-0.003	69.354	0.000	0.000	0.000	0.000	0.000	0.000
365	A	387	THR	0	0.030	0.011	70.508	0.000	0.000	0.000	0.000	0.000	0.000
366	A	388	ASP	-1	-0.800	-0.890	66.549	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	389	LYS	1	0.845	0.914	65.665	0.006	0.006	0.000	0.000	0.000	0.000
368	A	390	GLU	-1	-0.847	-0.921	65.826	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	391	ALA	0	-0.013	0.001	66.788	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	392	ILE	0	0.012	0.011	60.749	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	393	VAL	0	-0.004	0.004	62.357	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	394	ASN	0	-0.091	-0.077	63.872	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	395	ALA	0	-0.014	0.013	61.390	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	396	TRP	0	0.036	0.011	54.092	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	397	LYS	1	0.905	0.956	60.417	0.011	0.011	0.000	0.000	0.000	0.000
376	A	398	ALA	0	-0.018	-0.001	62.668	0.000	0.000	0.000	0.000	0.000	0.000
377	A	399	PHE	0	0.002	0.013	52.751	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	400	ASN	0	0.029	0.007	56.626	0.001	0.001	0.000	0.000	0.000	0.000
379	A	401	ALA	0	0.040	0.017	54.014	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	402	GLU	-1	-0.858	-0.933	52.702	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.868	-0.920	52.133	-0.037	-0.037	0.000	0.000	0.000	0.000
382	A	404	MET	0	-0.032	-0.012	49.664	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	405	GLY	0	0.031	0.015	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.067	-0.047	47.214	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	407	LYS	1	0.804	0.902	46.518	0.034	0.034	0.000	0.000	0.000	0.000
386	A	408	PHE	0	0.015	0.013	42.410	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.036	-0.018	43.391	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.033	-0.021	46.097	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	411	LEU	0	-0.010	-0.015	45.040	0.002	0.002	0.000	0.000	0.000	0.000
390	A	412	GLY	0	0.042	0.020	42.185	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	413	LYS	1	0.859	0.925	37.802	0.070	0.070	0.000	0.000	0.000	0.000
392	A	414	THR	0	0.027	0.026	39.679	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	415	PHE	0	0.057	0.027	39.742	0.003	0.003	0.000	0.000	0.000	0.000
394	A	416	LYS	1	0.839	0.929	34.877	0.075	0.075	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.071	0.040	40.927	0.002	0.002	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.027	-0.005	44.055	0.002	0.002	0.000	0.000	0.000	0.000
397	A	419	ASP	-1	-0.825	-0.900	45.607	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	420	TYR	0	0.034	0.014	40.176	0.004	0.004	0.000	0.000	0.000	0.000
399	A	421	ALA	0	0.015	0.017	47.131	0.001	0.001	0.000	0.000	0.000	0.000
400	A	422	ILE	0	0.003	0.003	50.647	0.002	0.002	0.000	0.000	0.000	0.000
401	A	423	LYS	1	0.831	0.918	44.947	0.025	0.025	0.000	0.000	0.000	0.000
402	A	424	ALA	0	0.051	0.021	49.968	0.001	0.001	0.000	0.000	0.000	0.000
403	A	425	ASN	0	-0.027	-0.030	51.293	0.001	0.001	0.000	0.000	0.000	0.000
404	A	426	ASN	0	-0.050	-0.032	51.568	0.002	0.002	0.000	0.000	0.000	0.000
405	A	427	ILE	0	0.006	0.006	49.520	0.001	0.001	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.849	0.936	53.130	0.019	0.019	0.000	0.000	0.000	0.000
407	A	429	GLU	-1	-0.901	-0.951	56.362	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	430	LYS	1	0.806	0.894	53.291	0.011	0.011	0.000	0.000	0.000	0.000
409	A	431	SER	0	0.031	0.015	55.258	0.001	0.001	0.000	0.000	0.000	0.000
410	A	432	ILE	0	-0.072	-0.034	57.648	0.001	0.001	0.000	0.000	0.000	0.000
411	A	433	GLU	-1	-0.873	-0.932	59.871	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	434	GLY	0	0.043	0.030	59.201	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	435	TYR	0	0.030	0.003	56.680	0.001	0.001	0.000	0.000	0.000	0.000
414	A	436	GLN	0	-0.021	-0.015	62.102	0.001	0.001	0.000	0.000	0.000	0.000
415	A	437	THR	0	-0.022	-0.015	62.743	0.000	0.000	0.000	0.000	0.000	0.000
416	A	438	GLY	0	-0.003	0.013	61.837	0.001	0.001	0.000	0.000	0.000	0.000
417	A	439	ASN	0	-0.075	-0.058	59.096	0.001	0.001	0.000	0.000	0.000	0.000
418	A	440	TRP	0	0.069	0.000	54.999	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	441	GLY	0	0.022	0.020	54.552	0.000	0.000	0.000	0.000	0.000	0.000
420	A	442	PRO	0	-0.021	-0.019	53.649	0.000	0.000	0.000	0.000	0.000	0.000
421	A	443	LEU	0	-0.022	0.001	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	444	MET	0	-0.012	-0.007	48.836	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	445	LEU	0	0.033	0.010	48.747	0.000	0.000	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.754	-0.832	49.085	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	447	VAL	0	0.010	0.004	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	448	GLU	-1	-0.801	-0.920	43.314	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	449	SER	0	-0.069	-0.038	44.474	0.001	0.001	0.000	0.000	0.000	0.000
428	A	450	TRP	0	-0.061	-0.041	43.458	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	451	VAL	0	0.014	0.011	38.923	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	452	ILE	0	-0.036	-0.014	40.154	0.001	0.001	0.000	0.000	0.000	0.000
431	A	453	SER	0	-0.076	-0.046	41.651	0.002	0.002	0.000	0.000	0.000	0.000
432	A	454	GLY	0	-0.005	0.003	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	455	MET	0	-0.085	-0.022	37.427	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	456	ALA	0	0.060	0.024	34.269	0.003	0.003	0.000	0.000	0.000	0.000
435	A	457	SER	0	0.018	0.000	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	458	ALA	0	0.036	0.042	34.829	0.001	0.001	0.000	0.000	0.000	0.000
437	A	459	VAL	0	0.019	0.017	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	460	ALA	0	0.021	0.013	38.486	0.000	0.000	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.036	0.011	39.743	0.001	0.001	0.000	0.000	0.000	0.000
440	A	462	SER	0	-0.007	-0.009	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	463	LEU	0	-0.010	0.001	41.724	0.000	0.000	0.000	0.000	0.000	0.000
442	A	464	PHE	0	0.007	0.011	44.415	0.001	0.001	0.000	0.000	0.000	0.000
443	A	465	SER	0	0.009	-0.016	44.075	0.001	0.001	0.000	0.000	0.000	0.000
444	A	466	LEU	0	-0.013	-0.002	42.902	0.000	0.000	0.000	0.000	0.000	0.000
445	A	467	THR	0	-0.048	-0.013	46.835	0.000	0.000	0.000	0.000	0.000	0.000
446	A	468	LEU	0	-0.008	-0.007	49.669	0.001	0.001	0.000	0.000	0.000	0.000
447	A	469	GLY	0	0.016	0.002	49.686	0.001	0.001	0.000	0.000	0.000	0.000
448	A	470	SER	0	-0.031	-0.059	49.462	0.000	0.000	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.007	0.014	51.306	0.000	0.000	0.000	0.000	0.000	0.000
450	A	472	LEU	0	0.015	0.024	53.948	0.000	0.000	0.000	0.000	0.000	0.000
451	A	473	ILE	0	-0.016	-0.012	50.874	0.001	0.001	0.000	0.000	0.000	0.000
452	A	474	ALA	0	0.000	0.013	55.002	0.000	0.000	0.000	0.000	0.000	0.000
453	A	475	PHE	0	-0.024	-0.012	57.011	0.001	0.001	0.000	0.000	0.000	0.000
454	A	476	GLY	0	-0.004	0.003	59.757	0.000	0.000	0.000	0.000	0.000	0.000
455	A	477	LEU	0	-0.045	-0.023	61.001	0.001	0.001	0.000	0.000	0.000	0.000
456	A	478	SER	0	0.019	0.009	63.999	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	479	ALA	0	0.076	0.032	63.182	0.000	0.000	0.000	0.000	0.000	0.000
458	A	480	THR	0	-0.008	0.001	62.833	0.000	0.000	0.000	0.000	0.000	0.000
459	A	481	VAL	0	0.016	0.018	62.104	0.000	0.000	0.000	0.000	0.000	0.000
460	A	482	VAL	0	-0.005	-0.004	58.251	0.000	0.000	0.000	0.000	0.000	0.000
461	A	483	GLY	0	0.049	0.020	58.428	0.000	0.000	0.000	0.000	0.000	0.000
462	A	484	PHE	0	0.014	0.003	58.549	0.000	0.000	0.000	0.000	0.000	0.000
463	A	485	VAL	0	0.020	-0.001	56.249	0.000	0.000	0.000	0.000	0.000	0.000
464	A	486	GLY	0	0.071	0.032	54.708	0.000	0.000	0.000	0.000	0.000	0.000
465	A	487	VAL	0	-0.017	0.003	53.871	0.000	0.000	0.000	0.000	0.000	0.000
466	A	488	VAL	0	-0.013	-0.002	54.148	0.000	0.000	0.000	0.000	0.000	0.000
467	A	489	ILE	0	-0.008	-0.010	51.550	0.000	0.000	0.000	0.000	0.000	0.000
468	A	490	ALA	0	-0.003	0.012	49.682	0.000	0.000	0.000	0.000	0.000	0.000
469	A	491	GLY	0	0.033	0.008	49.203	0.000	0.000	0.000	0.000	0.000	0.000
470	A	492	ALA	0	0.001	-0.008	49.884	0.001	0.001	0.000	0.000	0.000	0.000
471	A	493	ILE	0	-0.015	-0.012	44.984	0.000	0.000	0.000	0.000	0.000	0.000
472	A	494	GLY	0	0.024	0.009	45.230	0.000	0.000	0.000	0.000	0.000	0.000
473	A	495	ALA	0	-0.002	0.007	45.178	0.001	0.001	0.000	0.000	0.000	0.000
474	A	496	PHE	0	0.025	0.007	43.193	0.002	0.002	0.000	0.000	0.000	0.000
475	A	497	ILE	0	-0.038	0.002	39.709	0.000	0.000	0.000	0.000	0.000	0.000
476	A	498	ASP	-1	-0.780	-0.904	41.066	0.003	0.003	0.000	0.000	0.000	0.000
477	A	499	ASP	-1	-0.769	-0.844	43.381	0.001	0.001	0.000	0.000	0.000	0.000
478	A	500	LYS	1	0.825	0.908	42.583	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	501	PHE	0	0.024	0.015	41.698	0.000	0.000	0.000	0.000	0.000	0.000
480	A	502	VAL	0	-0.026	-0.003	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.805	-0.885	50.173	0.002	0.002	0.000	0.000	0.000	0.000
482	A	504	GLU	-1	-0.862	-0.939	47.524	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	505	LEU	0	-0.022	0.003	51.362	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	506	ASN	0	0.013	-0.013	53.742	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	507	HIS	0	-0.057	-0.034	53.688	0.000	0.000	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.793	0.884	50.287	0.005	0.005	0.000	0.000	0.000	0.000
487	A	509	ILE	0	-0.058	-0.008	52.714	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	510	ILE	0	-0.024	0.005	57.150	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)