FMO DATABASE

FMODB ID: JQR49

Calculation Name: 1SJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJP

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE7

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	OptH
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	446
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6839231.184402
FMO2-HF: Nuclear repulsion	6676898.023869
FMO2-HF: Total energy	-162333.160532
FMO2-MP2: Total energy	-162816.02521

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:60:LEU)

Summations of interaction energy for fragment #1(A:60:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.738	1.541	-0.011	-1.103	-1.165	0.004

Interaction energy analysis for fragmet #1(A:60:LEU)

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 : -0.016

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	62	ASP	-1	-0.865	-0.929	3.763	-2.024	0.255	-0.011	-1.103	-1.165	0.004
4	A	63	PRO	0	0.005	-0.013	5.322	0.460	0.460	0.000	0.000	0.000	0.000
5	A	64	TYR	0	0.010	0.004	7.642	0.209	0.209	0.000	0.000	0.000	0.000
6	A	65	GLU	-1	-0.758	-0.857	8.874	-1.788	-1.788	0.000	0.000	0.000	0.000
7	A	66	LYS	1	0.850	0.936	6.800	0.538	0.538	0.000	0.000	0.000	0.000
8	A	67	ILE	0	-0.043	-0.010	9.622	0.166	0.166	0.000	0.000	0.000	0.000
9	A	68	GLY	0	0.031	0.014	12.417	0.095	0.095	0.000	0.000	0.000	0.000
10	A	69	ALA	0	0.016	0.009	11.647	0.075	0.075	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.940	-0.974	11.516	-0.246	-0.246	0.000	0.000	0.000	0.000
12	A	71	LEU	0	0.024	0.016	14.740	0.058	0.058	0.000	0.000	0.000	0.000
13	A	72	VAL	0	0.026	0.019	17.075	0.042	0.042	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.941	0.977	14.197	0.370	0.370	0.000	0.000	0.000	0.000
15	A	74	GLU	-1	-0.984	-1.001	18.971	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	75	VAL	0	0.000	0.000	21.123	0.027	0.027	0.000	0.000	0.000	0.000
17	A	76	ALA	0	0.004	-0.010	21.800	0.018	0.018	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.869	0.954	22.462	0.140	0.140	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.924	0.964	24.823	0.128	0.128	0.000	0.000	0.000	0.000
20	A	79	THR	0	0.031	0.037	27.021	0.012	0.012	0.000	0.000	0.000	0.000
21	A	88	THR	0	0.054	0.005	21.074	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	89	THR	0	0.093	0.032	21.192	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	90	ALA	0	0.050	0.036	21.931	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	91	THR	0	-0.005	0.008	17.992	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	92	VAL	0	-0.004	0.003	16.542	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	93	LEU	0	-0.007	0.020	17.619	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	94	ALA	0	0.031	0.002	19.772	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	95	GLN	0	-0.084	-0.063	14.048	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	96	ALA	0	-0.008	0.004	15.456	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	97	LEU	0	0.023	0.013	16.481	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	98	VAL	0	-0.022	-0.015	17.040	0.001	0.001	0.000	0.000	0.000	0.000
32	A	99	ARG	1	0.911	0.959	8.815	1.548	1.548	0.000	0.000	0.000	0.000
33	A	100	GLU	-1	-0.876	-0.947	14.421	-0.964	-0.964	0.000	0.000	0.000	0.000
34	A	101	GLY	0	0.032	0.025	16.835	0.025	0.025	0.000	0.000	0.000	0.000
35	A	102	LEU	0	-0.014	-0.005	14.841	0.027	0.027	0.000	0.000	0.000	0.000
36	A	103	ARG	1	0.815	0.889	9.131	1.600	1.600	0.000	0.000	0.000	0.000
37	A	104	ASN	0	0.002	-0.012	15.915	0.058	0.058	0.000	0.000	0.000	0.000
38	A	105	VAL	0	-0.013	-0.016	19.491	0.039	0.039	0.000	0.000	0.000	0.000
39	A	106	ALA	0	-0.060	-0.027	16.948	0.041	0.041	0.000	0.000	0.000	0.000
40	A	107	ALA	0	-0.057	-0.020	18.409	0.025	0.025	0.000	0.000	0.000	0.000
41	A	108	GLY	0	-0.045	-0.008	19.984	0.038	0.038	0.000	0.000	0.000	0.000
42	A	109	ALA	0	0.019	0.019	23.127	0.026	0.026	0.000	0.000	0.000	0.000
43	A	110	ASN	0	0.012	-0.020	24.742	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	111	PRO	0	0.040	0.022	24.400	0.003	0.003	0.000	0.000	0.000	0.000
45	A	112	LEU	0	0.058	0.039	26.318	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	113	GLY	0	-0.012	-0.011	29.695	0.005	0.005	0.000	0.000	0.000	0.000
47	A	114	LEU	0	0.011	0.004	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	115	LYS	1	0.859	0.948	26.738	0.208	0.208	0.000	0.000	0.000	0.000
49	A	116	ARG	1	0.898	0.947	27.804	0.183	0.183	0.000	0.000	0.000	0.000
50	A	117	GLY	0	0.008	0.009	28.835	0.011	0.011	0.000	0.000	0.000	0.000
51	A	118	ILE	0	-0.057	-0.023	23.654	0.000	0.000	0.000	0.000	0.000	0.000
52	A	119	GLU	-1	-0.939	-0.981	27.589	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	120	LYN	0	0.079	0.057	30.884	0.010	0.010	0.000	0.000	0.000	0.000
54	A	121	ALA	0	-0.015	0.008	28.137	0.007	0.007	0.000	0.000	0.000	0.000
55	A	122	VAL	0	0.015	0.000	27.986	0.006	0.006	0.000	0.000	0.000	0.000
56	A	123	GLU	-1	-0.923	-0.938	30.271	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	124	LYS	1	0.914	0.988	32.516	0.155	0.155	0.000	0.000	0.000	0.000
58	A	125	VAL	0	-0.012	0.005	28.605	0.007	0.007	0.000	0.000	0.000	0.000
59	A	126	THR	0	-0.088	-0.077	31.850	0.006	0.006	0.000	0.000	0.000	0.000
60	A	127	GLU	-1	-0.904	-0.962	33.771	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	128	THR	0	-0.093	-0.063	33.254	0.009	0.009	0.000	0.000	0.000	0.000
62	A	129	LEU	0	-0.071	-0.040	30.364	0.005	0.005	0.000	0.000	0.000	0.000
63	A	130	LEU	0	-0.007	-0.002	34.583	0.006	0.006	0.000	0.000	0.000	0.000
64	A	131	LYS	1	0.975	0.997	37.778	0.121	0.121	0.000	0.000	0.000	0.000
65	A	132	GLY	0	-0.074	-0.018	37.380	0.006	0.006	0.000	0.000	0.000	0.000
66	A	133	ALA	0	-0.025	0.004	37.367	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	134	LYS	1	0.899	0.951	38.415	0.089	0.089	0.000	0.000	0.000	0.000
68	A	135	GLU	-1	-0.872	-0.943	41.010	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	136	VAL	0	-0.054	-0.025	41.226	0.003	0.003	0.000	0.000	0.000	0.000
70	A	137	GLU	-1	-0.936	-0.974	44.386	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	138	THR	0	-0.048	-0.062	48.108	0.003	0.003	0.000	0.000	0.000	0.000
72	A	139	LYS	1	1.014	0.995	48.319	0.036	0.036	0.000	0.000	0.000	0.000
73	A	140	GLU	-1	-0.887	-0.952	48.240	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	141	GLN	0	0.018	0.065	45.023	0.001	0.001	0.000	0.000	0.000	0.000
75	A	142	ILE	0	0.063	0.028	44.079	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	143	ALA	0	-0.034	-0.023	43.777	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	144	ALA	0	0.019	0.006	42.745	0.001	0.001	0.000	0.000	0.000	0.000
78	A	145	THR	0	-0.029	-0.015	38.786	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	146	ALA	0	-0.002	-0.008	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	147	ALA	0	0.020	0.007	39.976	0.001	0.001	0.000	0.000	0.000	0.000
81	A	148	ILE	0	-0.042	-0.001	34.980	0.003	0.003	0.000	0.000	0.000	0.000
82	A	149	SER	0	-0.057	-0.017	35.489	0.000	0.000	0.000	0.000	0.000	0.000
83	A	150	ALA	0	-0.004	-0.006	36.576	0.001	0.001	0.000	0.000	0.000	0.000
84	A	151	GLY	0	-0.063	-0.020	37.038	0.005	0.005	0.000	0.000	0.000	0.000
85	A	152	ASP	-1	-0.904	-0.963	37.826	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	153	GLN	0	-0.047	-0.020	41.582	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	154	SER	0	0.013	0.023	44.580	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	155	ILE	0	-0.028	-0.036	42.061	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	156	GLY	0	0.035	0.022	44.116	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	157	ASP	-1	-0.852	-0.947	44.644	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.019	-0.005	48.313	0.000	0.000	0.000	0.000	0.000	0.000
92	A	159	ILE	0	0.004	0.004	43.278	0.000	0.000	0.000	0.000	0.000	0.000
93	A	160	ALA	0	0.009	0.007	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.893	-0.930	48.660	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	162	ALA	0	-0.024	-0.031	49.495	0.000	0.000	0.000	0.000	0.000	0.000
96	A	163	MET	0	-0.075	-0.028	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	164	ASP	-1	-0.943	-0.967	50.210	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	165	LYS	1	0.795	0.902	53.374	0.030	0.030	0.000	0.000	0.000	0.000
99	A	166	VAL	0	-0.014	-0.002	52.415	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	GLY	0	0.036	0.029	52.788	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	168	ASN	0	0.109	0.046	47.843	0.000	0.000	0.000	0.000	0.000	0.000
102	A	169	GLU	-1	-0.927	-0.966	47.118	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	170	GLY	0	-0.038	-0.017	48.808	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	VAL	0	-0.065	-0.046	49.202	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	172	ILE	0	0.020	0.004	47.236	0.002	0.002	0.000	0.000	0.000	0.000
106	A	173	THR	0	-0.032	0.000	46.879	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	174	VAL	0	0.022	0.014	44.342	0.001	0.001	0.000	0.000	0.000	0.000
108	A	175	GLU	-1	-0.903	-0.973	47.113	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	176	GLU	-1	-0.901	-0.959	46.410	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	177	SER	0	-0.007	0.004	49.007	0.001	0.001	0.000	0.000	0.000	0.000
111	A	178	ASN	0	-0.033	-0.015	50.937	0.002	0.002	0.000	0.000	0.000	0.000
112	A	179	THR	0	-0.025	-0.029	52.714	0.001	0.001	0.000	0.000	0.000	0.000
113	A	180	PHE	0	0.017	0.016	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	181	GLY	0	0.016	-0.008	50.310	0.001	0.001	0.000	0.000	0.000	0.000
115	A	182	LEU	0	-0.035	-0.017	46.620	0.000	0.000	0.000	0.000	0.000	0.000
116	A	183	GLN	0	0.010	0.016	50.583	0.000	0.000	0.000	0.000	0.000	0.000
117	A	184	LEU	0	0.022	0.018	51.496	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	185	GLU	-1	-0.897	-0.949	53.816	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	186	LEU	0	-0.004	-0.006	54.659	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	187	THR	0	-0.007	0.008	57.487	0.001	0.001	0.000	0.000	0.000	0.000
121	A	188	GLU	-1	-0.817	-0.917	58.706	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	189	GLY	0	0.022	0.010	57.803	0.001	0.001	0.000	0.000	0.000	0.000
123	A	190	MET	0	-0.014	0.012	55.596	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	191	ARG	1	0.992	0.994	46.939	0.047	0.047	0.000	0.000	0.000	0.000
125	A	192	PHE	0	-0.046	-0.007	51.871	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	193	ASP	-1	-0.826	-0.906	46.136	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	194	LYS	1	0.875	0.928	49.146	0.048	0.048	0.000	0.000	0.000	0.000
128	A	195	GLY	0	0.046	0.072	47.874	0.002	0.002	0.000	0.000	0.000	0.000
129	A	196	TYR	0	-0.042	-0.019	44.645	0.001	0.001	0.000	0.000	0.000	0.000
130	A	197	ILE	0	-0.076	-0.036	49.085	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	198	SER	0	-0.022	-0.010	49.556	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.123	0.040	46.222	0.000	0.000	0.000	0.000	0.000	0.000
133	A	200	TYR	0	-0.031	-0.008	46.383	0.002	0.002	0.000	0.000	0.000	0.000
134	A	201	PHE	0	-0.009	-0.020	49.042	0.002	0.002	0.000	0.000	0.000	0.000
135	A	202	VAL	0	-0.047	-0.011	44.853	0.001	0.001	0.000	0.000	0.000	0.000
136	A	203	THR	0	-0.073	-0.049	48.169	0.002	0.002	0.000	0.000	0.000	0.000
137	A	204	ASP	-1	-0.838	-0.919	44.009	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	205	PRO	0	-0.031	-0.037	42.793	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	206	GLU	-1	-0.959	-0.962	39.535	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	207	ARG	1	0.792	0.897	39.406	0.032	0.032	0.000	0.000	0.000	0.000
141	A	208	GLN	0	-0.095	-0.031	40.476	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	209	GLU	-1	-0.833	-0.929	42.769	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	210	ALA	0	0.009	0.002	46.173	0.003	0.003	0.000	0.000	0.000	0.000
144	A	211	VAL	0	0.010	0.005	49.117	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	212	LEU	0	-0.070	-0.045	51.817	0.002	0.002	0.000	0.000	0.000	0.000
146	A	213	GLU	-1	-0.854	-0.940	55.616	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	214	ASP	-1	-0.915	-0.951	58.072	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	215	PRO	0	-0.079	-0.038	57.944	0.001	0.001	0.000	0.000	0.000	0.000
149	A	216	TYR	0	0.017	-0.007	60.836	0.000	0.000	0.000	0.000	0.000	0.000
150	A	217	ILE	0	-0.005	-0.007	60.059	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	218	LEU	0	0.010	0.010	62.742	0.001	0.001	0.000	0.000	0.000	0.000
152	A	219	LEU	0	0.010	0.013	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	220	VAL	0	0.021	0.014	63.377	0.001	0.001	0.000	0.000	0.000	0.000
154	A	221	SER	0	-0.023	-0.032	63.389	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	222	SER	0	0.005	0.003	64.080	0.000	0.000	0.000	0.000	0.000	0.000
156	A	223	LYS	1	0.937	0.981	61.152	0.028	0.028	0.000	0.000	0.000	0.000
157	A	224	VAL	0	0.039	0.026	61.633	0.001	0.001	0.000	0.000	0.000	0.000
158	A	225	SER	0	0.010	-0.014	61.442	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	226	THR	0	0.032	0.016	63.151	0.000	0.000	0.000	0.000	0.000	0.000
160	A	227	VAL	0	0.050	0.019	64.858	0.000	0.000	0.000	0.000	0.000	0.000
161	A	228	LYS	1	0.877	0.919	67.253	0.017	0.017	0.000	0.000	0.000	0.000
162	A	229	ASP	-1	-0.801	-0.881	69.418	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	230	LEU	0	0.014	0.004	63.779	0.000	0.000	0.000	0.000	0.000	0.000
164	A	231	LEU	0	-0.026	0.008	67.051	0.000	0.000	0.000	0.000	0.000	0.000
165	A	232	PRO	0	0.057	0.023	69.328	0.001	0.001	0.000	0.000	0.000	0.000
166	A	233	LEU	0	0.016	0.025	67.860	0.000	0.000	0.000	0.000	0.000	0.000
167	A	234	LEU	0	-0.022	-0.047	64.370	0.000	0.000	0.000	0.000	0.000	0.000
168	A	235	GLU	-1	-0.913	-0.951	67.611	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	236	LYS	1	0.860	0.935	70.150	0.013	0.013	0.000	0.000	0.000	0.000
170	A	237	VAL	0	-0.016	-0.005	65.187	0.000	0.000	0.000	0.000	0.000	0.000
171	A	238	ILE	0	-0.016	-0.014	65.691	0.000	0.000	0.000	0.000	0.000	0.000
172	A	239	GLY	0	-0.036	-0.012	67.497	0.001	0.001	0.000	0.000	0.000	0.000
173	A	240	ALA	0	-0.043	-0.017	67.927	0.001	0.001	0.000	0.000	0.000	0.000
174	A	241	GLY	0	-0.039	-0.006	65.993	0.000	0.000	0.000	0.000	0.000	0.000
175	A	242	LYS	1	0.900	0.950	63.447	0.014	0.014	0.000	0.000	0.000	0.000
176	A	243	PRO	0	-0.026	-0.002	58.934	0.000	0.000	0.000	0.000	0.000	0.000
177	A	244	LEU	0	-0.007	-0.019	60.012	0.000	0.000	0.000	0.000	0.000	0.000
178	A	245	LEU	0	0.003	0.022	56.053	0.000	0.000	0.000	0.000	0.000	0.000
179	A	246	ILE	0	-0.011	0.005	58.628	0.000	0.000	0.000	0.000	0.000	0.000
180	A	247	ILE	0	0.009	0.002	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	248	ALA	0	0.063	0.031	59.083	0.001	0.001	0.000	0.000	0.000	0.000
182	A	249	GLU	-1	-1.004	-1.009	58.749	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	250	ASP	-1	-0.755	-0.886	55.544	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	251	VAL	0	-0.054	-0.023	56.780	0.002	0.002	0.000	0.000	0.000	0.000
185	A	252	GLU	-1	-0.865	-0.932	56.660	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	253	GLY	0	-0.016	-0.025	56.622	0.001	0.001	0.000	0.000	0.000	0.000
187	A	254	GLU	-1	-0.891	-0.942	57.616	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	255	ALA	0	0.021	0.005	60.594	0.001	0.001	0.000	0.000	0.000	0.000
189	A	256	LEU	0	0.012	0.011	53.759	0.001	0.001	0.000	0.000	0.000	0.000
190	A	257	SER	0	-0.033	-0.005	56.844	0.001	0.001	0.000	0.000	0.000	0.000
191	A	258	THR	0	0.010	0.005	57.873	0.001	0.001	0.000	0.000	0.000	0.000
192	A	259	LEU	0	0.019	0.024	57.885	0.001	0.001	0.000	0.000	0.000	0.000
193	A	260	VAL	0	0.019	-0.003	52.736	0.001	0.001	0.000	0.000	0.000	0.000
194	A	261	VAL	0	-0.007	-0.028	55.509	0.001	0.001	0.000	0.000	0.000	0.000
195	A	262	ASN	0	-0.058	-0.036	57.449	0.002	0.002	0.000	0.000	0.000	0.000
196	A	263	LYS	1	0.909	1.003	50.830	0.020	0.020	0.000	0.000	0.000	0.000
197	A	264	ILE	0	-0.059	-0.031	51.325	0.001	0.001	0.000	0.000	0.000	0.000
198	A	265	ARG	1	0.861	0.925	55.031	0.012	0.012	0.000	0.000	0.000	0.000
199	A	266	GLY	0	0.005	0.011	57.593	0.001	0.001	0.000	0.000	0.000	0.000
200	A	267	THR	0	-0.079	-0.028	58.733	0.000	0.000	0.000	0.000	0.000	0.000
201	A	268	PHE	0	0.028	-0.007	60.744	0.000	0.000	0.000	0.000	0.000	0.000
202	A	269	LYS	1	0.970	0.985	55.549	0.012	0.012	0.000	0.000	0.000	0.000
203	A	270	SER	0	-0.008	0.002	57.026	0.000	0.000	0.000	0.000	0.000	0.000
204	A	271	VAL	0	0.018	0.003	52.614	0.000	0.000	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.040	0.017	54.368	0.001	0.001	0.000	0.000	0.000	0.000
206	A	273	VAL	0	0.005	0.018	52.408	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	274	LYS	1	0.821	0.909	52.262	0.040	0.040	0.000	0.000	0.000	0.000
208	A	275	ALA	0	0.032	0.007	54.400	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	276	PRO	0	-0.007	0.014	53.541	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.071	0.023	54.897	0.001	0.001	0.000	0.000	0.000	0.000
211	A	278	PHE	0	-0.011	-0.025	56.385	0.000	0.000	0.000	0.000	0.000	0.000
212	A	279	GLY	0	0.015	0.007	58.773	0.000	0.000	0.000	0.000	0.000	0.000
213	A	280	ASP	-1	-0.826	-0.923	62.526	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	281	ARG	1	0.934	0.963	59.977	0.041	0.041	0.000	0.000	0.000	0.000
215	A	282	ARG	1	0.964	0.994	58.071	0.037	0.037	0.000	0.000	0.000	0.000
216	A	283	LYS	1	0.921	0.964	60.771	0.031	0.031	0.000	0.000	0.000	0.000
217	A	284	ALA	0	0.008	0.016	62.959	0.001	0.001	0.000	0.000	0.000	0.000
218	A	285	MET	0	0.074	0.028	55.842	0.001	0.001	0.000	0.000	0.000	0.000
219	A	286	LEU	0	0.004	-0.008	61.132	0.001	0.001	0.000	0.000	0.000	0.000
220	A	287	GLN	0	-0.023	0.001	62.668	0.002	0.002	0.000	0.000	0.000	0.000
221	A	288	ASP	-1	-0.759	-0.857	61.841	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	289	MET	0	-0.023	-0.015	58.768	0.000	0.000	0.000	0.000	0.000	0.000
223	A	290	ALA	0	0.007	0.001	62.341	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.052	-0.026	65.894	0.001	0.001	0.000	0.000	0.000	0.000
225	A	292	LEU	0	-0.017	-0.003	60.061	0.001	0.001	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.039	0.006	62.434	0.001	0.001	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.040	0.013	64.701	0.001	0.001	0.000	0.000	0.000	0.000
228	A	295	GLY	0	0.002	0.007	67.930	0.001	0.001	0.000	0.000	0.000	0.000
229	A	296	GLN	0	-0.058	-0.029	68.436	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	297	VAL	0	-0.028	-0.015	66.045	0.000	0.000	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.024	-0.019	67.934	0.000	0.000	0.000	0.000	0.000	0.000
232	A	299	SER	0	0.012	-0.012	68.274	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	300	GLU	-1	-0.907	-0.973	70.660	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	301	GLU	-1	-1.027	-0.997	70.123	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	302	VAL	0	-0.032	-0.009	72.874	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	GLY	0	0.012	0.000	75.484	0.001	0.001	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.065	-0.019	73.009	0.001	0.001	0.000	0.000	0.000	0.000
238	A	305	THR	0	0.029	0.010	73.187	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	306	LEU	0	-0.015	-0.017	67.111	0.000	0.000	0.000	0.000	0.000	0.000
240	A	307	GLU	-1	-0.933	-0.954	71.496	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	308	ASN	0	-0.068	-0.025	73.811	0.001	0.001	0.000	0.000	0.000	0.000
242	A	309	ALA	0	0.021	0.006	72.097	0.000	0.000	0.000	0.000	0.000	0.000
243	A	310	ASP	-1	-0.799	-0.899	73.670	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	311	LEU	0	-0.011	-0.024	70.458	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	312	SER	0	-0.045	-0.023	71.395	0.000	0.000	0.000	0.000	0.000	0.000
246	A	313	LEU	0	-0.077	-0.030	71.446	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	314	LEU	0	-0.007	0.012	66.394	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	315	GLY	0	0.077	0.025	66.227	0.000	0.000	0.000	0.000	0.000	0.000
249	A	316	LYS	1	0.869	0.913	64.689	0.017	0.017	0.000	0.000	0.000	0.000
250	A	317	ALA	0	0.059	0.028	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	318	ARG	1	0.888	0.976	55.623	0.022	0.022	0.000	0.000	0.000	0.000
252	A	319	LYS	1	0.872	0.936	53.057	0.020	0.020	0.000	0.000	0.000	0.000
253	A	320	VAL	0	-0.006	0.012	54.442	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	321	VAL	0	0.006	0.003	48.648	0.001	0.001	0.000	0.000	0.000	0.000
255	A	322	VAL	0	-0.026	-0.003	49.677	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	323	THR	0	0.055	0.015	44.562	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	LYS	1	0.887	0.941	39.333	0.062	0.062	0.000	0.000	0.000	0.000
258	A	325	ASP	-1	-0.898	-0.977	42.910	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	326	GLU	-1	-0.865	-0.932	45.729	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	327	THR	0	-0.027	-0.022	48.173	0.003	0.003	0.000	0.000	0.000	0.000
261	A	328	THR	0	-0.006	-0.009	50.060	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	329	ILE	0	-0.036	-0.021	52.659	0.002	0.002	0.000	0.000	0.000	0.000
263	A	330	VAL	0	-0.014	-0.002	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	331	GLU	-1	-0.880	-0.961	57.180	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	332	GLY	0	0.002	0.007	60.781	0.001	0.001	0.000	0.000	0.000	0.000
266	A	333	ALA	0	-0.019	-0.017	63.299	0.001	0.001	0.000	0.000	0.000	0.000
267	A	334	GLY	0	-0.013	0.005	66.600	0.001	0.001	0.000	0.000	0.000	0.000
268	A	335	ASP	-1	-0.931	-0.966	68.454	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	336	THR	0	0.037	-0.007	68.625	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	337	ASP	-1	-0.903	-0.940	70.048	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	338	ALA	0	-0.006	0.002	70.743	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	339	ILE	0	0.022	0.007	65.024	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	340	ALA	0	0.009	0.014	67.293	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	341	GLY	0	-0.007	-0.005	69.188	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	342	ARG	1	0.821	0.897	65.586	0.029	0.029	0.000	0.000	0.000	0.000
276	A	343	VAL	0	0.028	0.026	64.160	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	344	ALA	0	-0.010	-0.008	66.453	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	345	GLN	0	-0.027	-0.033	69.347	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	ILE	0	0.010	0.016	63.097	0.000	0.000	0.000	0.000	0.000	0.000
280	A	347	ARG	1	0.969	0.976	62.916	0.032	0.032	0.000	0.000	0.000	0.000
281	A	348	GLN	0	-0.007	-0.005	66.718	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	349	GLU	-1	-0.988	-0.995	66.757	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	350	ILE	0	-0.056	-0.040	62.389	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.937	-0.967	65.777	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	352	ASN	0	-0.093	-0.038	68.442	0.000	0.000	0.000	0.000	0.000	0.000
286	A	353	SER	0	-0.035	-0.005	65.621	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	354	ASP	-1	-0.879	-0.952	66.057	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	355	SER	0	-0.034	-0.019	63.279	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	356	ASP	-1	-0.865	-0.922	58.400	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	357	TYR	0	0.041	0.027	55.452	0.001	0.001	0.000	0.000	0.000	0.000
291	A	358	ASP	-1	-0.898	-1.000	58.738	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	359	ARG	1	0.927	0.950	61.180	0.044	0.044	0.000	0.000	0.000	0.000
293	A	360	GLU	-1	-0.943	-0.961	54.505	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	361	LYS	1	0.850	0.962	56.837	0.043	0.043	0.000	0.000	0.000	0.000
295	A	362	LEU	0	-0.057	-0.026	58.017	0.001	0.001	0.000	0.000	0.000	0.000
296	A	363	GLN	0	0.043	0.010	57.680	0.003	0.003	0.000	0.000	0.000	0.000
297	A	364	GLU	-1	-0.961	-0.962	53.795	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	365	ARG	1	0.815	0.891	56.406	0.037	0.037	0.000	0.000	0.000	0.000
299	A	366	LEU	0	-0.026	-0.003	59.004	0.002	0.002	0.000	0.000	0.000	0.000
300	A	367	ALA	0	0.018	0.008	55.404	0.001	0.001	0.000	0.000	0.000	0.000
301	A	368	LYS	1	0.842	0.895	52.316	0.046	0.046	0.000	0.000	0.000	0.000
302	A	369	LEU	0	-0.005	-0.007	57.095	0.001	0.001	0.000	0.000	0.000	0.000
303	A	370	ALA	0	-0.060	-0.036	60.586	0.001	0.001	0.000	0.000	0.000	0.000
304	A	371	GLY	0	-0.023	0.009	56.645	0.000	0.000	0.000	0.000	0.000	0.000
305	A	372	GLY	0	0.025	0.028	57.486	0.001	0.001	0.000	0.000	0.000	0.000
306	A	373	VAL	0	-0.066	-0.052	52.513	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	374	ALA	0	0.012	0.028	51.492	0.002	0.002	0.000	0.000	0.000	0.000
308	A	375	VAL	0	-0.032	-0.031	51.186	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	376	ILE	0	0.023	0.019	46.791	0.002	0.002	0.000	0.000	0.000	0.000
310	A	377	LYS	1	0.821	0.929	49.185	0.019	0.019	0.000	0.000	0.000	0.000
311	A	378	ALA	0	0.038	0.005	45.741	0.001	0.001	0.000	0.000	0.000	0.000
312	A	379	GLY	0	-0.020	0.005	47.815	0.001	0.001	0.000	0.000	0.000	0.000
313	A	380	ALA	0	-0.010	-0.022	44.747	0.000	0.000	0.000	0.000	0.000	0.000
314	A	381	ALA	0	-0.022	-0.005	45.693	0.001	0.001	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.013	-0.010	41.765	0.000	0.000	0.000	0.000	0.000	0.000
316	A	383	GLU	-1	-0.837	-0.934	42.408	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	384	VAL	0	-0.020	-0.010	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	385	GLU	-1	-0.932	-0.968	38.527	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	386	LEU	0	-0.007	0.006	40.547	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	387	LYS	1	0.967	0.979	39.282	0.016	0.016	0.000	0.000	0.000	0.000
321	A	388	GLU	-1	-0.870	-0.917	34.457	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.917	0.952	38.305	0.012	0.012	0.000	0.000	0.000	0.000
323	A	390	LYS	1	0.836	0.920	41.252	0.027	0.027	0.000	0.000	0.000	0.000
324	A	391	HIS	0	-0.003	-0.005	35.965	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	392	ARG	1	0.911	0.960	35.150	0.025	0.025	0.000	0.000	0.000	0.000
326	A	393	ILE	0	0.019	0.011	38.471	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	394	GLU	-1	-0.820	-0.892	40.124	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	395	ASP	-1	-0.862	-0.952	35.087	-0.069	-0.069	0.000	0.000	0.000	0.000
329	A	396	ALA	0	-0.005	-0.008	37.791	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	397	VAL	0	-0.027	-0.015	39.560	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	398	ARG	1	0.880	0.947	34.183	0.077	0.077	0.000	0.000	0.000	0.000
332	A	399	ASN	0	-0.016	-0.003	34.722	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	400	ALA	0	0.050	0.027	38.333	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	401	LYS	1	0.833	0.902	41.681	0.053	0.053	0.000	0.000	0.000	0.000
335	A	402	ALA	0	0.014	0.019	37.809	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	403	ALA	0	-0.081	-0.049	39.286	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.005	-0.006	40.129	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	405	GLU	-1	-0.883	-0.918	41.135	-0.082	-0.082	0.000	0.000	0.000	0.000
339	A	406	GLU	-1	-0.797	-0.903	37.980	-0.112	-0.112	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.058	0.035	39.708	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	408	ILE	0	-0.059	-0.027	36.392	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	409	VAL	0	-0.011	-0.013	32.374	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	0.013	-0.001	31.843	0.004	0.004	0.000	0.000	0.000	0.000
344	A	411	GLY	0	0.084	0.044	29.969	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	412	GLY	0	0.020	-0.010	26.200	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	413	GLY	0	-0.032	-0.018	24.256	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	414	VAL	0	0.004	0.008	24.505	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	415	THR	0	0.015	-0.005	27.027	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	416	LEU	0	0.000	-0.011	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	417	LEU	0	0.048	0.035	21.993	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	418	GLN	0	0.007	0.014	25.103	0.002	0.002	0.000	0.000	0.000	0.000
352	A	419	ALA	0	0.047	0.034	27.954	0.011	0.011	0.000	0.000	0.000	0.000
353	A	420	ALA	0	0.004	0.000	25.108	0.004	0.004	0.000	0.000	0.000	0.000
354	A	421	PRO	0	0.016	-0.001	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	422	THR	0	0.025	0.017	29.424	0.010	0.010	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.049	-0.024	26.888	0.006	0.006	0.000	0.000	0.000	0.000
357	A	424	ASP	-1	-0.893	-0.936	29.044	-0.220	-0.220	0.000	0.000	0.000	0.000
358	A	425	GLU	-1	-0.987	-0.990	31.601	-0.129	-0.129	0.000	0.000	0.000	0.000
359	A	426	LEU	0	-0.038	-0.015	31.516	0.010	0.010	0.000	0.000	0.000	0.000
360	A	427	LYS	1	0.899	0.944	32.882	0.133	0.133	0.000	0.000	0.000	0.000
361	A	428	LEU	0	0.043	0.036	30.102	0.003	0.003	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.916	-0.965	32.108	-0.170	-0.170	0.000	0.000	0.000	0.000
363	A	430	GLY	0	0.010	0.000	29.807	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	431	ASP	-1	-0.876	-0.951	27.193	-0.284	-0.284	0.000	0.000	0.000	0.000
365	A	432	GLU	-1	-0.833	-0.937	27.663	-0.223	-0.223	0.000	0.000	0.000	0.000
366	A	433	ALA	0	0.024	0.004	28.328	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	434	THR	0	-0.019	0.005	22.663	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	435	GLY	0	0.022	0.008	23.820	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	436	ALA	0	0.046	0.004	25.164	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	437	ASN	0	-0.078	-0.074	22.879	0.003	0.003	0.000	0.000	0.000	0.000
371	A	438	ILE	0	-0.019	0.015	19.561	-0.031	-0.031	0.000	0.000	0.000	0.000
372	A	439	VAL	0	0.000	0.001	20.799	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	440	LYS	1	0.843	0.920	22.987	0.254	0.254	0.000	0.000	0.000	0.000
374	A	441	VAL	0	0.007	0.027	16.697	0.004	0.004	0.000	0.000	0.000	0.000
375	A	442	ALA	0	-0.014	-0.027	18.981	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	443	LEU	0	-0.032	-0.008	19.990	0.010	0.010	0.000	0.000	0.000	0.000
377	A	444	GLU	-1	-0.910	-0.958	17.723	-0.413	-0.413	0.000	0.000	0.000	0.000
378	A	445	ALA	0	-0.050	-0.022	17.273	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	446	PRO	0	-0.015	-0.020	17.946	0.004	0.004	0.000	0.000	0.000	0.000
380	A	447	LEU	0	0.078	0.046	20.063	0.013	0.013	0.000	0.000	0.000	0.000
381	A	448	LYS	1	0.928	0.973	13.809	0.586	0.586	0.000	0.000	0.000	0.000
382	A	449	GLN	0	-0.038	-0.017	13.781	0.045	0.045	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.024	0.012	16.603	0.032	0.032	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.037	-0.021	17.380	0.030	0.030	0.000	0.000	0.000	0.000
385	A	452	PHE	0	0.043	0.020	10.035	0.023	0.023	0.000	0.000	0.000	0.000
386	A	453	ASN	0	-0.117	-0.047	15.313	0.052	0.052	0.000	0.000	0.000	0.000
387	A	454	SER	0	0.023	0.015	17.219	0.026	0.026	0.000	0.000	0.000	0.000
388	A	455	GLY	0	-0.061	-0.026	16.086	0.028	0.028	0.000	0.000	0.000	0.000
389	A	456	LEU	0	-0.056	-0.023	17.138	0.025	0.025	0.000	0.000	0.000	0.000
390	A	457	GLU	-1	-0.836	-0.928	12.902	-0.394	-0.394	0.000	0.000	0.000	0.000
391	A	458	PRO	0	0.021	0.001	12.472	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	459	GLY	0	-0.021	-0.020	14.100	0.007	0.007	0.000	0.000	0.000	0.000
393	A	460	VAL	0	-0.007	0.001	15.539	0.031	0.031	0.000	0.000	0.000	0.000
394	A	461	VAL	0	-0.005	0.002	18.243	0.019	0.019	0.000	0.000	0.000	0.000
395	A	462	ALA	0	0.011	0.011	18.050	0.014	0.014	0.000	0.000	0.000	0.000
396	A	463	GLU	-1	-0.862	-0.946	19.425	-0.245	-0.245	0.000	0.000	0.000	0.000
397	A	464	LYS	1	0.842	0.931	21.672	0.101	0.101	0.000	0.000	0.000	0.000
398	A	465	VAL	0	0.012	-0.028	23.629	0.014	0.014	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.912	0.994	22.782	0.243	0.243	0.000	0.000	0.000	0.000
400	A	467	ASN	0	-0.087	-0.036	25.017	0.005	0.005	0.000	0.000	0.000	0.000
401	A	468	LEU	0	-0.067	-0.006	26.802	0.017	0.017	0.000	0.000	0.000	0.000
402	A	469	PRO	0	0.005	-0.006	29.840	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	470	ALA	0	-0.018	-0.025	32.234	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.001	0.006	31.811	0.008	0.008	0.000	0.000	0.000	0.000
405	A	472	HIS	0	-0.076	-0.035	31.540	0.011	0.011	0.000	0.000	0.000	0.000
406	A	473	GLY	0	0.060	0.006	27.672	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	474	LEU	0	-0.036	-0.015	22.279	0.012	0.012	0.000	0.000	0.000	0.000
408	A	475	ASN	0	0.120	0.064	26.227	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	476	ALA	0	-0.012	-0.013	23.830	0.010	0.010	0.000	0.000	0.000	0.000
410	A	477	GLN	0	-0.017	0.006	25.377	0.002	0.002	0.000	0.000	0.000	0.000
411	A	478	THR	0	0.007	-0.009	28.368	0.008	0.008	0.000	0.000	0.000	0.000
412	A	479	GLY	0	-0.017	-0.010	26.532	0.007	0.007	0.000	0.000	0.000	0.000
413	A	480	VAL	0	-0.061	-0.038	27.327	0.000	0.000	0.000	0.000	0.000	0.000
414	A	481	TYR	0	-0.047	-0.034	22.984	0.002	0.002	0.000	0.000	0.000	0.000
415	A	482	GLU	-1	-0.898	-0.954	29.682	-0.045	-0.045	0.000	0.000	0.000	0.000
416	A	483	ASP	-1	-0.852	-0.929	32.208	-0.085	-0.085	0.000	0.000	0.000	0.000
417	A	484	LEU	0	0.027	0.000	28.617	0.005	0.005	0.000	0.000	0.000	0.000
418	A	485	LEU	0	-0.003	0.003	33.117	0.002	0.002	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.007	0.011	36.064	0.004	0.004	0.000	0.000	0.000	0.000
420	A	487	ALA	0	-0.061	-0.022	33.877	0.005	0.005	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.002	0.003	35.296	0.003	0.003	0.000	0.000	0.000	0.000
422	A	489	VAL	0	-0.045	-0.007	29.538	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	490	ALA	0	0.000	-0.009	32.471	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	491	ASP	-1	-0.887	-0.957	29.665	-0.120	-0.120	0.000	0.000	0.000	0.000
425	A	492	PRO	0	0.019	0.010	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	493	VAL	0	0.055	0.040	33.590	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	494	LYS	1	0.887	0.958	33.699	0.084	0.084	0.000	0.000	0.000	0.000
428	A	495	VAL	0	-0.018	-0.003	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	496	THR	0	-0.007	-0.005	28.381	-0.015	-0.015	0.000	0.000	0.000	0.000
430	A	497	ARG	1	0.836	0.896	29.202	0.104	0.104	0.000	0.000	0.000	0.000
431	A	498	SER	0	-0.041	-0.037	30.672	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	499	ALA	0	-0.018	0.003	26.069	-0.012	-0.012	0.000	0.000	0.000	0.000
433	A	500	LEU	0	0.033	-0.011	26.074	-0.021	-0.021	0.000	0.000	0.000	0.000
434	A	501	GLN	0	0.043	0.023	26.949	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	502	ASN	0	-0.016	-0.015	27.455	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	503	ALA	0	-0.001	0.003	22.898	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	504	ALA	0	0.024	-0.006	23.896	-0.026	-0.026	0.000	0.000	0.000	0.000
438	A	505	SER	0	-0.068	-0.015	26.073	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	506	ILE	0	0.010	-0.002	22.497	0.000	0.000	0.000	0.000	0.000	0.000
440	A	507	ALA	0	0.034	0.015	22.302	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	508	GLY	0	0.019	-0.007	23.292	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	509	LEU	0	-0.036	-0.011	25.099	0.016	0.016	0.000	0.000	0.000	0.000
443	A	510	PHE	0	-0.031	-0.030	19.253	0.005	0.005	0.000	0.000	0.000	0.000
444	A	511	LEU	0	-0.040	-0.006	21.004	-0.028	-0.028	0.000	0.000	0.000	0.000
445	A	512	THR	0	-0.046	-0.028	24.224	0.022	0.022	0.000	0.000	0.000	0.000
446	A	513	THR	0	-0.016	0.007	25.390	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:LEU)