FMO DATABASE

FMODB ID: J38N9

Calculation Name: 2GP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EEA0

Base Structure: X-ray

Registration Date: 2023-06-21

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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10329465.121172
FMO2-HF: Nuclear repulsion	10129701.572902
FMO2-HF: Total energy	-199763.54827
FMO2-MP2: Total energy	-200341.791863

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
1.026	2.287	-0.012	-0.577	-0.672	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.029

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	2	HIS	0	0.045	0.021	3.855	-1.548	-0.356	-0.011	-0.549	-0.632	0.001
4	A	3	SER	0	0.014	-0.001	6.719	0.597	0.597	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.005	0.005	8.363	0.221	0.221	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.030	0.015	8.925	0.095	0.095	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.054	-0.020	7.052	0.826	0.826	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.018	0.009	9.195	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.002	-0.002	12.238	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.012	-0.023	11.576	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.829	-0.900	11.144	1.715	1.715	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.717	0.833	14.207	-0.500	-0.500	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.026	-0.011	16.523	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.015	0.022	13.705	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.032	-0.018	17.877	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.755	0.848	19.806	-0.483	-0.483	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.006	-0.021	20.860	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.786	0.902	21.303	-0.566	-0.566	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.041	0.015	23.082	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.012	0.001	25.182	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.779	0.877	19.368	-0.676	-0.676	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.806	-0.898	23.718	0.513	0.513	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.001	0.005	25.656	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.031	-0.030	25.033	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.008	-0.005	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.025	0.003	26.430	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.031	0.015	29.568	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.026	-0.016	26.238	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.030	-0.014	28.936	0.007	0.007	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.855	-0.925	30.474	0.265	0.265	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.048	-0.018	32.319	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.841	0.918	25.953	-0.425	-0.425	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.114	-0.034	33.181	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.054	-0.017	35.956	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	90	LEU	0	0.014	0.004	38.327	0.003	0.003	0.000	0.000	0.000	0.000
36	A	91	LEU	0	0.014	-0.014	38.839	0.001	0.001	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.793	0.894	34.274	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	93	LYS	1	0.883	0.932	34.969	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	94	ALA	0	0.005	-0.001	38.951	0.000	0.000	0.000	0.000	0.000	0.000
40	A	95	CYS	0	0.004	0.009	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	96	GLN	0	-0.011	-0.008	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.769	-0.879	39.574	0.132	0.132	0.000	0.000	0.000	0.000
43	A	98	VAL	0	0.014	-0.007	40.420	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	99	GLY	0	0.020	0.026	37.275	0.006	0.006	0.000	0.000	0.000	0.000
45	A	100	SER	0	-0.047	-0.025	36.827	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.013	0.006	34.494	0.010	0.010	0.000	0.000	0.000	0.000
47	A	102	ALA	0	-0.018	0.001	35.510	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	103	GLN	0	0.005	-0.011	35.090	0.021	0.021	0.000	0.000	0.000	0.000
49	A	104	VAL	0	-0.028	-0.034	32.993	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	105	ALA	0	0.020	0.029	36.087	0.003	0.003	0.000	0.000	0.000	0.000
51	A	106	GLY	0	0.030	0.027	38.348	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	107	GLY	0	-0.064	-0.034	38.654	0.000	0.000	0.000	0.000	0.000	0.000
53	A	108	VAL	0	0.010	-0.005	39.521	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	109	PRO	0	-0.015	0.001	39.864	0.010	0.010	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.053	0.031	39.899	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	111	MET	0	-0.054	-0.041	40.958	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	112	CYS	0	-0.059	-0.016	37.707	0.009	0.009	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.853	-0.915	39.974	0.123	0.123	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.014	-0.010	38.879	0.008	0.008	0.000	0.000	0.000	0.000
60	A	115	VAL	0	-0.066	-0.031	37.022	0.004	0.004	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.015	-0.005	39.540	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	117	GLN	0	0.038	-0.007	38.343	0.009	0.009	0.000	0.000	0.000	0.000
63	A	118	GLY	0	0.036	0.038	42.310	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	119	GLN	0	0.011	-0.015	45.335	0.005	0.005	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.033	0.013	46.485	0.001	0.001	0.000	0.000	0.000	0.000
66	A	121	GLY	0	0.025	0.016	45.788	0.003	0.003	0.000	0.000	0.000	0.000
67	A	122	MET	0	0.024	0.033	38.187	0.007	0.007	0.000	0.000	0.000	0.000
68	A	123	GLU	-1	-0.783	-0.865	41.410	0.087	0.087	0.000	0.000	0.000	0.000
69	A	124	LEU	0	0.013	-0.004	42.417	0.003	0.003	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.031	0.002	37.570	0.008	0.008	0.000	0.000	0.000	0.000
71	A	126	LEU	0	0.028	0.017	34.167	0.007	0.007	0.000	0.000	0.000	0.000
72	A	127	LEU	0	0.011	0.000	36.541	0.009	0.009	0.000	0.000	0.000	0.000
73	A	128	SER	0	0.007	-0.002	37.902	0.006	0.006	0.000	0.000	0.000	0.000
74	A	129	ARG	1	0.783	0.890	30.933	-0.207	-0.207	0.000	0.000	0.000	0.000
75	A	130	GLU	-1	-0.707	-0.827	34.365	0.215	0.215	0.000	0.000	0.000	0.000
76	A	131	VAL	0	0.040	0.021	36.792	0.003	0.003	0.000	0.000	0.000	0.000
77	A	132	ILE	0	-0.020	-0.012	34.477	0.004	0.004	0.000	0.000	0.000	0.000
78	A	133	ALA	0	-0.004	0.015	33.795	0.005	0.005	0.000	0.000	0.000	0.000
79	A	134	MET	0	-0.012	-0.013	35.181	0.003	0.003	0.000	0.000	0.000	0.000
80	A	135	ALA	0	0.005	0.004	38.585	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	136	THR	0	-0.035	-0.029	33.119	0.000	0.000	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.003	0.004	36.126	0.003	0.003	0.000	0.000	0.000	0.000
83	A	138	VAL	0	-0.004	-0.004	37.132	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	139	GLY	0	-0.009	0.014	39.347	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.022	0.006	33.313	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	141	SER	0	-0.049	-0.037	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	142	HIS	0	-0.080	-0.049	40.180	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	143	ASN	0	-0.061	-0.029	37.975	0.004	0.004	0.000	0.000	0.000	0.000
89	A	144	MET	0	-0.047	-0.016	39.850	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.004	-0.014	36.365	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.850	-0.913	33.798	0.235	0.235	0.000	0.000	0.000	0.000
92	A	147	GLY	0	0.028	0.003	31.640	0.023	0.023	0.000	0.000	0.000	0.000
93	A	148	ALA	0	-0.052	-0.026	30.966	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	149	LEU	0	-0.012	-0.005	30.457	0.015	0.015	0.000	0.000	0.000	0.000
95	A	150	LEU	0	0.030	0.017	28.464	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	151	LEU	0	0.028	0.016	31.056	0.005	0.005	0.000	0.000	0.000	0.000
97	A	152	GLY	0	0.038	0.005	31.896	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	153	ILE	0	-0.012	0.002	32.667	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	154	CYS	0	0.012	-0.001	29.197	0.018	0.018	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.787	-0.880	29.888	0.136	0.136	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.807	0.905	31.218	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	157	ILE	0	0.040	0.029	32.986	0.013	0.013	0.000	0.000	0.000	0.000
103	A	158	VAL	0	-0.027	-0.006	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	159	PRO	0	0.001	-0.007	28.129	0.017	0.017	0.000	0.000	0.000	0.000
105	A	160	GLY	0	0.070	0.032	29.177	0.012	0.012	0.000	0.000	0.000	0.000
106	A	161	LEU	0	-0.016	-0.001	30.603	0.004	0.004	0.000	0.000	0.000	0.000
107	A	162	LEU	0	0.009	0.005	23.874	0.008	0.008	0.000	0.000	0.000	0.000
108	A	163	ILE	0	0.024	0.018	28.203	0.015	0.015	0.000	0.000	0.000	0.000
109	A	164	GLY	0	0.015	0.005	30.017	0.002	0.002	0.000	0.000	0.000	0.000
110	A	165	ALA	0	-0.015	-0.022	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.013	-0.009	24.352	0.009	0.009	0.000	0.000	0.000	0.000
112	A	167	SER	0	-0.019	0.002	28.464	0.006	0.006	0.000	0.000	0.000	0.000
113	A	168	PHE	0	-0.014	0.002	31.342	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.029	0.016	27.727	0.004	0.004	0.000	0.000	0.000	0.000
115	A	170	HIS	0	0.076	0.043	26.852	0.046	0.046	0.000	0.000	0.000	0.000
116	A	171	LEU	0	0.038	0.039	28.883	0.004	0.004	0.000	0.000	0.000	0.000
117	A	172	PRO	0	-0.004	0.018	26.471	0.026	0.026	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.041	-0.023	26.399	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	174	LEU	0	-0.015	0.009	25.245	0.028	0.028	0.000	0.000	0.000	0.000
120	A	175	PHE	0	0.004	-0.011	25.659	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.022	-0.015	27.441	0.006	0.006	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.038	-0.001	26.907	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	178	ALA	0	0.025	-0.004	30.043	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	179	GLY	0	0.037	0.040	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	180	PRO	0	-0.059	-0.017	30.445	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	200	GLY	0	0.058	0.028	42.436	0.000	0.000	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.895	0.944	40.955	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	202	VAL	0	0.078	0.032	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	203	ASP	-1	-0.836	-0.909	38.459	0.033	0.033	0.000	0.000	0.000	0.000
130	A	204	ARG	1	0.820	0.867	36.493	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	205	ALA	0	-0.024	-0.003	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	206	GLN	0	-0.008	-0.027	33.965	0.000	0.000	0.000	0.000	0.000	0.000
133	A	207	LEU	0	-0.011	-0.010	35.909	0.001	0.001	0.000	0.000	0.000	0.000
134	A	208	LEU	0	-0.046	0.006	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	209	GLU	-1	-0.815	-0.935	30.568	0.102	0.102	0.000	0.000	0.000	0.000
136	A	210	ALA	0	-0.001	-0.002	31.554	0.007	0.007	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.940	-0.960	32.056	0.023	0.023	0.000	0.000	0.000	0.000
138	A	212	ALA	0	0.014	0.011	33.036	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	213	GLN	0	-0.084	-0.048	34.560	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	214	SER	0	0.060	0.024	30.240	0.005	0.005	0.000	0.000	0.000	0.000
141	A	215	TYR	0	0.067	0.011	24.185	0.000	0.000	0.000	0.000	0.000	0.000
142	A	216	HIS	0	0.062	0.033	28.994	0.004	0.004	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.029	-0.006	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.063	0.027	30.479	0.001	0.001	0.000	0.000	0.000	0.000
145	A	219	GLY	0	0.073	0.046	30.511	0.003	0.003	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.023	-0.005	31.124	0.001	0.001	0.000	0.000	0.000	0.000
147	A	221	CYS	0	-0.069	-0.027	34.542	0.004	0.004	0.000	0.000	0.000	0.000
148	A	222	THR	0	-0.023	-0.030	32.289	0.006	0.006	0.000	0.000	0.000	0.000
149	A	223	PHE	0	0.007	0.023	32.268	0.002	0.002	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.073	-0.032	34.571	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.017	0.018	37.359	0.003	0.003	0.000	0.000	0.000	0.000
152	A	226	THR	0	-0.067	-0.037	36.281	0.004	0.004	0.000	0.000	0.000	0.000
153	A	227	ALA	0	0.056	0.022	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	228	ASN	0	-0.031	-0.031	32.893	0.012	0.012	0.000	0.000	0.000	0.000
155	A	229	SER	0	-0.021	-0.013	29.924	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	230	ASN	0	0.071	0.042	25.982	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	231	GLN	0	-0.022	-0.043	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	232	LEU	0	0.025	0.002	21.616	0.022	0.022	0.000	0.000	0.000	0.000
159	A	233	MET	0	0.010	0.006	20.408	0.021	0.021	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.037	0.007	19.915	0.044	0.044	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.817	-0.874	19.221	0.305	0.305	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.006	0.002	15.230	0.038	0.038	0.000	0.000	0.000	0.000
163	A	237	MET	0	-0.059	-0.022	15.317	0.074	0.074	0.000	0.000	0.000	0.000
164	A	238	GLY	0	0.045	0.039	17.386	0.042	0.042	0.000	0.000	0.000	0.000
165	A	239	LEU	0	0.019	-0.002	18.138	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	240	GLN	0	-0.025	-0.018	21.768	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.037	0.018	21.858	0.034	0.034	0.000	0.000	0.000	0.000
168	A	242	PRO	0	0.064	0.048	19.129	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	243	GLY	0	0.083	0.042	21.185	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.058	-0.047	23.229	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	245	SER	0	-0.026	-0.033	24.017	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	246	PHE	0	0.002	-0.002	22.759	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	247	VAL	0	0.017	0.025	28.095	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	248	ASN	0	0.004	-0.012	30.782	0.005	0.005	0.000	0.000	0.000	0.000
175	A	249	PRO	0	-0.016	-0.020	34.351	0.005	0.005	0.000	0.000	0.000	0.000
176	A	250	ASP	-1	-0.926	-0.970	36.524	0.087	0.087	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.812	-0.872	34.402	0.083	0.083	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.010	0.004	36.372	0.009	0.009	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.009	0.009	28.880	0.010	0.010	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.794	0.906	29.503	-0.142	-0.142	0.000	0.000	0.000	0.000
181	A	255	GLU	-1	-0.864	-0.918	33.358	0.119	0.119	0.000	0.000	0.000	0.000
182	A	256	ALA	0	0.002	-0.010	32.956	0.008	0.008	0.000	0.000	0.000	0.000
183	A	257	LEU	0	-0.003	-0.005	27.262	0.015	0.015	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.000	-0.001	30.525	0.024	0.024	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.798	0.889	33.005	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	260	MET	0	-0.014	0.013	26.764	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	261	ALA	0	0.045	0.013	28.378	0.016	0.016	0.000	0.000	0.000	0.000
188	A	262	ALA	0	0.030	0.008	29.441	0.014	0.014	0.000	0.000	0.000	0.000
189	A	263	LYS	1	0.878	0.934	30.846	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	264	GLN	0	-0.002	-0.009	23.177	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.034	0.005	27.375	0.020	0.020	0.000	0.000	0.000	0.000
192	A	266	CYS	0	-0.012	0.001	29.167	0.003	0.003	0.000	0.000	0.000	0.000
193	A	267	ARG	1	0.855	0.930	23.678	-0.340	-0.340	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.039	0.003	22.782	0.016	0.016	0.000	0.000	0.000	0.000
195	A	269	THR	0	0.031	0.011	26.469	0.011	0.011	0.000	0.000	0.000	0.000
196	A	270	GLU	-1	-0.870	-0.959	28.901	0.339	0.339	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.038	-0.007	30.118	0.000	0.000	0.000	0.000	0.000	0.000
198	A	272	GLY	0	0.046	0.027	28.819	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	273	THR	0	-0.102	-0.056	26.442	0.002	0.002	0.000	0.000	0.000	0.000
200	A	274	GLN	0	0.021	0.002	21.304	0.001	0.001	0.000	0.000	0.000	0.000
201	A	275	TYR	0	-0.001	0.017	23.740	0.029	0.029	0.000	0.000	0.000	0.000
202	A	276	SER	0	-0.028	-0.021	21.556	0.072	0.072	0.000	0.000	0.000	0.000
203	A	277	PRO	0	0.012	0.036	23.033	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	278	ILE	0	0.017	-0.005	23.132	0.051	0.051	0.000	0.000	0.000	0.000
205	A	279	GLY	0	0.048	0.005	22.944	0.027	0.027	0.000	0.000	0.000	0.000
206	A	280	GLU	-1	-0.906	-0.934	20.679	0.584	0.584	0.000	0.000	0.000	0.000
207	A	281	VAL	0	-0.041	-0.012	18.556	0.098	0.098	0.000	0.000	0.000	0.000
208	A	282	VAL	0	-0.034	0.005	18.016	0.060	0.060	0.000	0.000	0.000	0.000
209	A	283	ASN	0	-0.005	-0.020	14.971	0.097	0.097	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.792	-0.903	15.697	0.871	0.871	0.000	0.000	0.000	0.000
211	A	285	LYS	1	0.826	0.894	7.959	-3.555	-3.555	0.000	0.000	0.000	0.000
212	A	286	SER	0	0.003	-0.014	12.942	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	287	ILE	0	-0.008	-0.009	14.920	-0.113	-0.113	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.001	-0.004	12.440	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	289	ASN	0	0.023	0.004	11.069	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	290	GLY	0	0.013	0.010	13.813	-0.105	-0.105	0.000	0.000	0.000	0.000
217	A	291	ILE	0	-0.042	-0.018	16.792	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	292	VAL	0	0.029	0.012	12.295	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	293	ALA	0	0.044	0.033	15.563	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	294	LEU	0	-0.058	-0.003	17.396	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	295	LEU	0	-0.018	-0.011	17.453	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	296	ALA	0	0.039	0.027	16.521	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	297	THR	0	-0.058	-0.048	18.672	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	298	GLY	0	0.009	0.011	21.859	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	299	GLY	0	-0.027	-0.008	23.544	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	300	SER	0	-0.014	-0.009	25.412	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	301	THR	0	0.021	-0.016	27.079	0.019	0.019	0.000	0.000	0.000	0.000
228	A	302	ASN	0	-0.029	-0.018	28.577	0.006	0.006	0.000	0.000	0.000	0.000
229	A	303	LEU	0	0.032	-0.001	23.915	0.010	0.010	0.000	0.000	0.000	0.000
230	A	304	THR	0	-0.055	-0.023	24.611	0.021	0.021	0.000	0.000	0.000	0.000
231	A	305	MET	0	-0.021	0.010	25.796	0.013	0.013	0.000	0.000	0.000	0.000
232	A	306	HIS	0	0.026	0.009	26.954	0.020	0.020	0.000	0.000	0.000	0.000
233	A	307	ILE	0	0.010	0.009	20.892	0.013	0.013	0.000	0.000	0.000	0.000
234	A	308	VAL	0	-0.012	0.009	23.766	0.030	0.030	0.000	0.000	0.000	0.000
235	A	309	ALA	0	0.008	0.003	25.334	0.013	0.013	0.000	0.000	0.000	0.000
236	A	310	ALA	0	-0.010	-0.007	24.563	0.003	0.003	0.000	0.000	0.000	0.000
237	A	311	ALA	0	0.027	0.003	21.974	0.020	0.020	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.750	0.855	23.375	-0.319	-0.319	0.000	0.000	0.000	0.000
239	A	313	ALA	0	0.001	-0.008	26.493	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	314	ALA	0	-0.006	0.011	23.263	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.070	0.034	24.158	0.038	0.038	0.000	0.000	0.000	0.000
242	A	316	ILE	0	-0.077	-0.027	19.424	0.021	0.021	0.000	0.000	0.000	0.000
243	A	317	ILE	0	-0.013	-0.010	22.403	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	318	VAL	0	0.010	0.007	20.121	0.036	0.036	0.000	0.000	0.000	0.000
245	A	319	ASN	0	-0.037	-0.035	22.515	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	320	TRP	0	0.005	-0.017	22.844	0.009	0.009	0.000	0.000	0.000	0.000
247	A	321	ASP	-1	-0.723	-0.853	22.674	0.176	0.176	0.000	0.000	0.000	0.000
248	A	322	ASP	-1	-0.698	-0.818	18.686	0.426	0.426	0.000	0.000	0.000	0.000
249	A	323	PHE	0	0.004	-0.008	18.678	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	324	SER	0	0.004	0.010	20.266	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	325	GLU	-1	-0.801	-0.871	17.452	0.241	0.241	0.000	0.000	0.000	0.000
252	A	326	LEU	0	0.021	0.009	13.841	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	327	SER	0	-0.004	-0.003	16.210	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	328	ASP	-1	-0.861	-0.919	17.844	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	329	ALA	0	-0.045	-0.019	12.456	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	330	VAL	0	-0.041	-0.009	13.003	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	331	PRO	0	-0.014	-0.001	13.837	0.020	0.020	0.000	0.000	0.000	0.000
258	A	332	LEU	0	-0.026	0.001	16.816	0.038	0.038	0.000	0.000	0.000	0.000
259	A	333	LEU	0	0.023	-0.018	15.255	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	334	ALA	0	-0.026	-0.014	19.566	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	335	ARG	1	0.742	0.859	22.846	0.058	0.058	0.000	0.000	0.000	0.000
262	A	336	VAL	0	0.026	0.015	25.462	0.000	0.000	0.000	0.000	0.000	0.000
263	A	337	TYR	0	0.010	0.000	28.126	0.004	0.004	0.000	0.000	0.000	0.000
264	A	338	PRO	0	-0.049	-0.025	30.130	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	339	ASN	0	-0.059	-0.022	27.660	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	340	GLY	0	0.021	-0.003	29.860	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	341	HIS	0	-0.027	-0.010	32.034	0.004	0.004	0.000	0.000	0.000	0.000
268	A	342	ALA	0	0.046	0.038	29.933	0.006	0.006	0.000	0.000	0.000	0.000
269	A	343	ASP	-1	-0.803	-0.889	30.812	0.055	0.055	0.000	0.000	0.000	0.000
270	A	344	ILE	0	-0.021	-0.016	26.073	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	345	ASN	0	0.000	-0.007	28.121	0.006	0.006	0.000	0.000	0.000	0.000
272	A	346	HIS	0	-0.009	-0.008	29.797	0.003	0.003	0.000	0.000	0.000	0.000
273	A	347	PHE	0	-0.004	-0.014	21.580	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	348	HIS	0	-0.085	-0.065	24.582	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.012	0.003	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	350	ALA	0	-0.026	-0.007	25.333	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	351	GLY	0	0.024	-0.002	21.906	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	352	GLY	0	0.025	0.022	21.301	0.020	0.020	0.000	0.000	0.000	0.000
279	A	353	MET	0	-0.037	-0.015	18.053	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	354	ALA	0	0.017	0.035	17.417	0.024	0.024	0.000	0.000	0.000	0.000
281	A	355	PHE	0	0.015	0.010	16.451	0.009	0.009	0.000	0.000	0.000	0.000
282	A	356	LEU	0	0.005	-0.003	15.531	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	357	ILE	0	-0.013	-0.011	12.719	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.855	0.908	11.607	0.257	0.257	0.000	0.000	0.000	0.000
285	A	359	GLU	-1	-0.839	-0.907	10.769	-0.370	-0.370	0.000	0.000	0.000	0.000
286	A	360	LEU	0	-0.004	-0.017	10.342	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	361	LEU	0	-0.053	-0.016	7.422	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	362	ASP	-1	-0.779	-0.866	6.273	-0.186	-0.186	0.000	0.000	0.000	0.000
289	A	363	ALA	0	-0.055	-0.016	5.851	-0.480	-0.480	0.000	0.000	0.000	0.000
290	A	364	GLY	0	0.016	0.022	4.800	-0.517	-0.448	-0.001	-0.028	-0.040	0.000
291	A	365	LEU	0	-0.034	-0.030	5.456	0.611	0.611	0.000	0.000	0.000	0.000
292	A	366	LEU	0	-0.032	-0.009	7.942	0.157	0.157	0.000	0.000	0.000	0.000
293	A	367	HIS	0	0.049	0.023	6.785	0.793	0.793	0.000	0.000	0.000	0.000
294	A	368	GLU	-1	-0.777	-0.908	6.197	1.020	1.020	0.000	0.000	0.000	0.000
295	A	369	ASP	-1	-0.858	-0.895	7.092	3.407	3.407	0.000	0.000	0.000	0.000
296	A	370	VAL	0	0.013	0.011	8.755	-0.206	-0.206	0.000	0.000	0.000	0.000
297	A	371	ASN	0	0.021	-0.017	12.221	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	372	THR	0	-0.018	-0.011	15.010	-0.046	-0.046	0.000	0.000	0.000	0.000
299	A	373	VAL	0	0.043	0.014	17.767	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	374	ALA	0	-0.002	0.011	18.657	-0.047	-0.047	0.000	0.000	0.000	0.000
301	A	375	GLY	0	-0.035	-0.020	18.590	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	376	TYR	0	-0.020	-0.004	10.967	0.027	0.027	0.000	0.000	0.000	0.000
303	A	377	GLY	0	0.040	0.039	11.091	-0.071	-0.071	0.000	0.000	0.000	0.000
304	A	378	LEU	0	-0.002	-0.009	10.479	-0.194	-0.194	0.000	0.000	0.000	0.000
305	A	379	ARG	1	0.835	0.895	7.398	-0.741	-0.741	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.853	0.938	12.012	-0.800	-0.800	0.000	0.000	0.000	0.000
307	A	381	TYR	0	-0.041	-0.042	14.999	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	382	THR	0	-0.069	-0.036	12.749	-0.062	-0.062	0.000	0.000	0.000	0.000
309	A	383	GLN	0	-0.067	-0.039	15.924	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	384	GLU	-1	-0.826	-0.895	19.165	0.128	0.128	0.000	0.000	0.000	0.000
311	A	385	PRO	0	-0.060	-0.011	22.694	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.845	0.893	25.742	-0.115	-0.115	0.000	0.000	0.000	0.000
313	A	387	LEU	0	-0.012	-0.014	28.964	0.013	0.013	0.000	0.000	0.000	0.000
314	A	388	LEU	0	0.018	0.015	28.891	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.887	-0.941	33.143	0.059	0.059	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.039	-0.015	35.887	0.000	0.000	0.000	0.000	0.000	0.000
317	A	391	GLU	-1	-0.917	-0.946	30.996	0.130	0.130	0.000	0.000	0.000	0.000
318	A	392	LEU	0	-0.060	-0.030	28.100	0.000	0.000	0.000	0.000	0.000	0.000
319	A	393	ARG	1	0.845	0.914	27.447	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	394	TRP	0	-0.011	-0.023	22.075	0.002	0.002	0.000	0.000	0.000	0.000
321	A	395	VAL	0	-0.019	-0.006	22.906	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	396	ASP	-1	-0.854	-0.915	18.553	0.171	0.171	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.008	0.010	18.951	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	398	PRO	0	-0.045	-0.009	19.259	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	399	THR	0	0.030	-0.006	16.210	0.010	0.010	0.000	0.000	0.000	0.000
326	A	400	VAL	0	-0.033	-0.023	17.071	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	401	SER	0	-0.031	-0.016	19.728	0.033	0.033	0.000	0.000	0.000	0.000
328	A	402	LEU	0	-0.035	-0.020	22.029	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	403	ASP	-1	-0.800	-0.908	25.094	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	404	THR	0	0.048	0.020	23.108	0.006	0.006	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.854	-0.888	25.292	-0.073	-0.073	0.000	0.000	0.000	0.000
332	A	406	VAL	0	-0.054	-0.030	26.250	0.012	0.012	0.000	0.000	0.000	0.000
333	A	407	LEU	0	-0.050	-0.022	19.938	0.017	0.017	0.000	0.000	0.000	0.000
334	A	408	THR	0	-0.031	-0.005	19.749	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.037	0.012	15.939	0.000	0.000	0.000	0.000	0.000	0.000
336	A	410	VAL	0	0.003	-0.016	11.059	0.016	0.016	0.000	0.000	0.000	0.000
337	A	411	ALA	0	-0.034	-0.005	14.439	-0.040	-0.040	0.000	0.000	0.000	0.000
338	A	412	THR	0	-0.061	-0.017	15.571	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.015	0.031	17.163	0.042	0.042	0.000	0.000	0.000	0.000
340	A	414	PHE	0	-0.010	-0.006	19.426	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	415	GLN	0	-0.062	-0.048	21.156	0.017	0.017	0.000	0.000	0.000	0.000
342	A	416	ASN	0	0.017	0.011	17.553	0.033	0.033	0.000	0.000	0.000	0.000
343	A	417	ASN	0	-0.014	-0.003	17.101	0.010	0.010	0.000	0.000	0.000	0.000
344	A	418	GLY	0	0.092	0.041	19.182	0.001	0.001	0.000	0.000	0.000	0.000
345	A	419	GLY	0	-0.042	-0.019	20.841	0.015	0.015	0.000	0.000	0.000	0.000
346	A	420	LEU	0	-0.036	-0.032	22.799	0.006	0.006	0.000	0.000	0.000	0.000
347	A	421	LYS	1	0.801	0.879	21.960	-0.048	-0.048	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.036	-0.016	25.519	0.005	0.005	0.000	0.000	0.000	0.000
349	A	423	LEU	0	-0.063	-0.018	27.258	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	424	LYS	1	0.881	0.913	26.256	-0.124	-0.124	0.000	0.000	0.000	0.000
351	A	425	GLY	0	0.073	0.040	32.305	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	426	ASN	0	0.006	0.003	35.743	0.008	0.008	0.000	0.000	0.000	0.000
353	A	427	LEU	0	-0.005	0.004	38.271	0.003	0.003	0.000	0.000	0.000	0.000
354	A	428	GLY	0	-0.011	0.010	36.569	0.004	0.004	0.000	0.000	0.000	0.000
355	A	429	ARG	1	0.731	0.820	26.867	-0.185	-0.185	0.000	0.000	0.000	0.000
356	A	430	ALA	0	0.035	0.014	31.879	0.002	0.002	0.000	0.000	0.000	0.000
357	A	431	VAL	0	-0.001	0.000	27.640	0.007	0.007	0.000	0.000	0.000	0.000
358	A	432	ILE	0	0.023	0.022	28.841	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	433	LYS	1	0.882	0.952	25.168	-0.066	-0.066	0.000	0.000	0.000	0.000
360	A	434	VAL	0	0.024	0.008	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	435	SER	0	0.004	0.005	25.169	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	436	ALA	0	0.027	0.021	27.364	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	437	VAL	0	-0.035	0.018	30.799	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	438	GLN	0	0.051	0.023	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	439	PRO	0	0.042	0.001	29.578	0.007	0.007	0.000	0.000	0.000	0.000
366	A	440	GLN	0	0.001	0.009	31.988	0.000	0.000	0.000	0.000	0.000	0.000
367	A	441	HIS	0	0.034	0.008	34.988	0.005	0.005	0.000	0.000	0.000	0.000
368	A	442	ARG	1	0.854	0.932	26.157	0.039	0.039	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.023	0.027	33.272	0.006	0.006	0.000	0.000	0.000	0.000
370	A	444	VAL	0	-0.033	-0.012	35.822	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	445	GLU	-1	-0.817	-0.891	39.384	0.015	0.015	0.000	0.000	0.000	0.000
372	A	446	ALA	0	0.000	0.010	41.986	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	447	PRO	0	-0.010	0.000	45.163	0.004	0.004	0.000	0.000	0.000	0.000
374	A	448	ALA	0	0.002	0.001	46.492	0.000	0.000	0.000	0.000	0.000	0.000
375	A	449	VAL	0	-0.030	-0.018	47.193	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	450	VAL	0	-0.035	-0.008	47.433	0.003	0.003	0.000	0.000	0.000	0.000
377	A	451	ILE	0	-0.045	-0.018	47.366	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	452	ASP	-1	-0.793	-0.897	47.564	0.057	0.057	0.000	0.000	0.000	0.000
379	A	453	ASP	-1	-0.750	-0.870	48.027	0.057	0.057	0.000	0.000	0.000	0.000
380	A	454	GLN	0	0.033	0.016	43.962	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	455	ASN	0	-0.079	-0.048	47.066	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	456	LYS	1	0.825	0.896	50.550	-0.054	-0.054	0.000	0.000	0.000	0.000
383	A	457	LEU	0	0.032	0.028	46.024	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	458	ASP	-1	-0.827	-0.889	50.211	0.026	0.026	0.000	0.000	0.000	0.000
385	A	459	ALA	0	0.029	0.010	52.334	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	460	LEU	0	0.029	0.031	51.072	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	461	PHE	0	-0.008	-0.004	48.949	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	462	LYS	1	0.818	0.880	52.710	-0.028	-0.028	0.000	0.000	0.000	0.000
389	A	463	SER	0	-0.055	-0.031	56.157	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	464	GLY	0	0.020	0.012	55.155	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	465	ALA	0	0.006	0.007	54.484	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	466	LEU	0	-0.003	-0.006	48.716	0.001	0.001	0.000	0.000	0.000	0.000
393	A	467	ASP	-1	-0.826	-0.884	49.572	0.006	0.006	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.847	0.911	49.826	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	469	ASP	-1	-0.805	-0.895	46.113	0.000	0.000	0.000	0.000	0.000	0.000
396	A	470	CYS	0	-0.084	-0.052	45.466	0.002	0.002	0.000	0.000	0.000	0.000
397	A	471	VAL	0	0.011	0.009	41.359	0.000	0.000	0.000	0.000	0.000	0.000
398	A	472	VAL	0	0.008	0.002	43.673	0.002	0.002	0.000	0.000	0.000	0.000
399	A	473	VAL	0	0.008	-0.006	43.001	0.004	0.004	0.000	0.000	0.000	0.000
400	A	474	VAL	0	-0.006	-0.010	42.965	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	475	LYS	1	0.870	0.947	42.892	-0.051	-0.051	0.000	0.000	0.000	0.000
402	A	476	GLY	0	0.016	-0.003	44.109	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	477	GLN	0	-0.090	-0.057	41.592	0.001	0.001	0.000	0.000	0.000	0.000
404	A	478	GLY	0	0.064	0.031	39.342	0.004	0.004	0.000	0.000	0.000	0.000
405	A	479	PRO	0	-0.034	-0.038	36.677	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	480	LYS	1	0.823	0.899	39.449	-0.131	-0.131	0.000	0.000	0.000	0.000
407	A	481	ALA	0	-0.035	-0.005	42.710	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	482	ASN	0	0.032	-0.009	43.551	0.000	0.000	0.000	0.000	0.000	0.000
409	A	483	GLY	0	0.024	0.032	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	484	MET	0	-0.076	0.006	34.610	0.005	0.005	0.000	0.000	0.000	0.000
411	A	485	PRO	0	0.036	0.027	38.595	0.005	0.005	0.000	0.000	0.000	0.000
412	A	486	GLU	-1	-0.826	-0.915	35.563	0.104	0.104	0.000	0.000	0.000	0.000
413	A	487	LEU	0	-0.045	-0.034	39.344	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	488	HIS	0	-0.031	-0.044	38.308	-0.010	-0.010	0.000	0.000	0.000	0.000
415	A	489	LYS	1	0.851	0.920	41.641	-0.050	-0.050	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.012	0.008	41.242	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	491	THR	0	0.035	0.009	37.744	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	492	PRO	0	-0.009	0.003	41.146	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	493	LEU	0	0.015	0.012	43.659	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	494	LEU	0	0.077	0.034	42.834	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	495	GLY	0	0.004	0.002	41.321	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	496	SER	0	-0.029	-0.025	42.220	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	497	LEU	0	-0.004	-0.002	45.504	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	498	GLN	0	0.026	-0.001	37.424	0.001	0.001	0.000	0.000	0.000	0.000
425	A	499	ASP	-1	-0.842	-0.898	42.315	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	500	LYS	1	0.748	0.858	44.324	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	501	GLY	0	-0.016	0.004	44.628	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	502	PHE	0	-0.023	0.003	45.110	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	503	LYS	1	0.836	0.897	38.533	0.013	0.013	0.000	0.000	0.000	0.000
430	A	504	VAL	0	-0.035	-0.010	42.129	0.003	0.003	0.000	0.000	0.000	0.000
431	A	505	ALA	0	-0.010	-0.005	39.018	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	506	LEU	0	-0.036	-0.017	38.577	0.002	0.002	0.000	0.000	0.000	0.000
433	A	507	MET	0	0.009	0.017	38.430	0.003	0.003	0.000	0.000	0.000	0.000
434	A	508	THR	0	-0.036	-0.018	37.885	0.000	0.000	0.000	0.000	0.000	0.000
435	A	509	ASP	-1	-0.701	-0.845	37.673	0.090	0.090	0.000	0.000	0.000	0.000
436	A	510	GLY	0	0.036	0.025	37.752	0.009	0.009	0.000	0.000	0.000	0.000
437	A	511	ARG	1	0.798	0.869	34.497	-0.116	-0.116	0.000	0.000	0.000	0.000
438	A	512	MET	0	0.077	0.050	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	513	SER	0	0.024	0.016	35.982	0.008	0.008	0.000	0.000	0.000	0.000
440	A	514	GLY	0	0.019	0.017	32.128	0.002	0.002	0.000	0.000	0.000	0.000
441	A	515	ALA	0	-0.003	-0.005	30.602	0.006	0.006	0.000	0.000	0.000	0.000
442	A	516	SER	0	0.004	0.000	28.928	0.004	0.004	0.000	0.000	0.000	0.000
443	A	517	GLY	0	0.015	0.002	31.298	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	518	LYS	1	0.800	0.874	33.202	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	519	VAL	0	0.005	0.029	35.349	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	520	PRO	0	-0.020	0.007	34.555	0.007	0.007	0.000	0.000	0.000	0.000
447	A	521	ALA	0	0.035	-0.005	34.393	0.001	0.001	0.000	0.000	0.000	0.000
448	A	522	ALA	0	0.015	0.019	33.793	0.006	0.006	0.000	0.000	0.000	0.000
449	A	523	ILE	0	-0.023	-0.020	31.511	0.000	0.000	0.000	0.000	0.000	0.000
450	A	524	HIS	1	0.836	0.909	30.586	-0.127	-0.127	0.000	0.000	0.000	0.000
451	A	525	LEU	0	-0.001	0.008	34.517	0.009	0.009	0.000	0.000	0.000	0.000
452	A	526	THR	0	-0.037	-0.006	34.260	0.004	0.004	0.000	0.000	0.000	0.000
453	A	527	PRO	0	0.045	-0.009	36.364	0.000	0.000	0.000	0.000	0.000	0.000
454	A	528	GLU	-1	-0.752	-0.863	38.815	0.110	0.110	0.000	0.000	0.000	0.000
455	A	529	ALA	0	-0.026	-0.028	40.835	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	530	ILE	0	-0.019	-0.020	44.506	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	531	ASP	-1	-0.834	-0.890	40.385	0.123	0.123	0.000	0.000	0.000	0.000
458	A	532	GLY	0	-0.011	-0.003	43.781	0.001	0.001	0.000	0.000	0.000	0.000
459	A	533	GLY	0	-0.017	0.005	41.725	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	534	LEU	0	0.035	0.015	41.845	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	535	ILE	0	0.019	0.007	40.917	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	536	ALA	0	-0.033	-0.017	43.579	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	537	LYS	1	0.834	0.905	46.742	-0.063	-0.063	0.000	0.000	0.000	0.000
464	A	538	VAL	0	-0.003	0.022	44.486	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	539	GLN	0	-0.031	-0.027	47.845	0.002	0.002	0.000	0.000	0.000	0.000
466	A	540	ASP	-1	-0.838	-0.932	50.151	0.034	0.034	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.022	-0.009	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.739	-0.831	47.573	0.037	0.037	0.000	0.000	0.000	0.000
469	A	543	LEU	0	0.010	0.009	45.886	0.000	0.000	0.000	0.000	0.000	0.000
470	A	544	ILE	0	-0.006	-0.002	40.928	0.004	0.004	0.000	0.000	0.000	0.000
471	A	545	ARG	1	0.796	0.870	37.321	-0.022	-0.022	0.000	0.000	0.000	0.000
472	A	546	VAL	0	-0.007	-0.012	34.944	0.008	0.008	0.000	0.000	0.000	0.000
473	A	547	ASP	-1	-0.767	-0.883	32.684	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	548	ALA	0	-0.012	-0.013	29.899	0.006	0.006	0.000	0.000	0.000	0.000
475	A	549	LEU	0	-0.082	-0.025	28.551	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	550	THR	0	-0.047	-0.056	27.963	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	551	GLY	0	0.007	0.005	28.773	0.009	0.009	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.815	-0.856	29.828	0.045	0.045	0.000	0.000	0.000	0.000
479	A	553	LEU	0	-0.029	-0.031	33.501	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	554	SER	0	-0.027	-0.047	35.977	0.010	0.010	0.000	0.000	0.000	0.000
481	A	555	LEU	0	-0.013	-0.007	39.340	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	556	LEU	0	-0.043	-0.020	41.462	0.002	0.002	0.000	0.000	0.000	0.000
483	A	557	VAL	0	0.007	0.006	45.050	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	558	SER	0	0.005	-0.008	46.582	0.002	0.002	0.000	0.000	0.000	0.000
485	A	559	ASP	-1	-0.861	-0.940	44.861	0.055	0.055	0.000	0.000	0.000	0.000
486	A	560	THR	0	-0.023	-0.015	47.943	0.001	0.001	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.801	-0.878	51.229	0.034	0.034	0.000	0.000	0.000	0.000
488	A	562	LEU	0	0.039	0.021	45.847	0.002	0.002	0.000	0.000	0.000	0.000
489	A	563	ALA	0	-0.034	-0.012	50.047	0.003	0.003	0.000	0.000	0.000	0.000
490	A	564	THR	0	-0.097	-0.052	52.001	0.000	0.000	0.000	0.000	0.000	0.000
491	A	565	ARG	1	0.713	0.820	49.820	-0.040	-0.040	0.000	0.000	0.000	0.000
492	A	566	THR	0	0.012	0.011	52.784	0.004	0.004	0.000	0.000	0.000	0.000
493	A	567	ALA	0	-0.016	-0.009	50.305	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	568	THR	0	-0.013	-0.007	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	569	GLU	-1	-0.916	-0.953	51.849	0.062	0.062	0.000	0.000	0.000	0.000
496	A	570	ILE	0	0.007	-0.005	48.286	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	571	ASP	-1	-0.819	-0.881	52.283	0.060	0.060	0.000	0.000	0.000	0.000
498	A	572	LEU	0	-0.011	-0.016	47.925	0.000	0.000	0.000	0.000	0.000	0.000
499	A	573	ARG	1	0.880	0.927	51.510	-0.054	-0.054	0.000	0.000	0.000	0.000
500	A	574	HIS	0	0.015	0.010	53.838	0.003	0.003	0.000	0.000	0.000	0.000
501	A	575	SER	0	-0.039	-0.042	48.121	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	576	ARG	1	0.771	0.865	46.863	-0.085	-0.085	0.000	0.000	0.000	0.000
503	A	577	TYR	0	-0.029	-0.007	51.457	0.001	0.001	0.000	0.000	0.000	0.000
504	A	578	GLY	0	0.053	0.044	53.434	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	579	MET	0	-0.023	-0.035	49.808	0.001	0.001	0.000	0.000	0.000	0.000
506	A	580	GLY	0	0.074	0.048	49.425	0.003	0.003	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.723	0.852	47.456	-0.072	-0.072	0.000	0.000	0.000	0.000
508	A	582	GLU	-1	-0.778	-0.904	48.840	0.084	0.084	0.000	0.000	0.000	0.000
509	A	583	LEU	0	-0.020	-0.002	48.591	0.002	0.002	0.000	0.000	0.000	0.000
510	A	584	PHE	0	0.020	0.008	42.429	0.004	0.004	0.000	0.000	0.000	0.000
511	A	585	GLY	0	-0.013	0.004	45.630	0.003	0.003	0.000	0.000	0.000	0.000
512	A	586	VAL	0	0.030	0.004	45.679	0.001	0.001	0.000	0.000	0.000	0.000
513	A	587	LEU	0	0.033	0.021	41.292	0.003	0.003	0.000	0.000	0.000	0.000
514	A	588	ARG	1	0.835	0.912	41.843	-0.097	-0.097	0.000	0.000	0.000	0.000
515	A	589	SER	0	-0.029	-0.022	42.701	0.000	0.000	0.000	0.000	0.000	0.000
516	A	590	ASN	0	-0.066	-0.039	41.507	0.000	0.000	0.000	0.000	0.000	0.000
517	A	591	LEU	0	-0.027	0.011	37.298	0.008	0.008	0.000	0.000	0.000	0.000
518	A	592	SER	0	0.019	-0.007	33.486	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	593	SER	0	0.031	0.022	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	594	PRO	0	0.043	-0.001	32.594	0.013	0.013	0.000	0.000	0.000	0.000
521	A	595	GLU	-1	-0.754	-0.827	27.438	0.219	0.219	0.000	0.000	0.000	0.000
522	A	596	THR	0	-0.011	-0.011	28.463	0.018	0.018	0.000	0.000	0.000	0.000
523	A	597	GLY	0	0.046	0.020	29.367	0.011	0.011	0.000	0.000	0.000	0.000
524	A	598	ALA	0	-0.032	-0.017	30.079	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	599	ARG	1	0.741	0.849	30.389	-0.257	-0.257	0.000	0.000	0.000	0.000
526	A	600	SER	0	-0.069	-0.047	34.267	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	601	THR	0	-0.019	-0.016	34.203	0.001	0.001	0.000	0.000	0.000	0.000
528	A	602	SER	0	0.019	0.009	34.366	0.003	0.003	0.000	0.000	0.000	0.000
529	A	603	ALA	0	-0.009	-0.001	29.718	0.002	0.002	0.000	0.000	0.000	0.000
530	A	604	ILE	0	0.024	0.002	30.785	-0.010	-0.010	0.000	0.000	0.000	0.000
531	A	605	ASP	-1	-0.741	-0.850	29.228	0.333	0.333	0.000	0.000	0.000	0.000
532	A	606	GLU	-1	-0.811	-0.870	31.468	0.252	0.252	0.000	0.000	0.000	0.000
533	A	607	LEU	0	-0.043	-0.020	33.898	-0.018	-0.018	0.000	0.000	0.000	0.000
534	A	608	TYR	0	-0.076	-0.038	32.401	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)