FMO DATABASE

FMODB ID: 6689Z

Calculation Name: 2HA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q97ST4

Base Structure: X-ray

Registration Date: 2023-06-19

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	427
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6995466.944051
FMO2-HF: Nuclear repulsion	6837027.102578
FMO2-HF: Total energy	-158439.841473
FMO2-MP2: Total energy	-158893.354398

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:ALA)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.177	1.589	10.204	-6.279	-12.69	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.017

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	ASP	-1	-0.791	-0.896	3.897	0.333	1.625	-0.011	-0.576	-0.706	0.001
4	A	3	ILE	0	0.018	0.002	3.938	-0.242	-0.200	0.000	-0.063	0.021	0.000
5	A	4	ARG	1	0.828	0.924	5.914	0.004	0.004	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.057	0.027	2.345	-0.524	0.180	0.656	-0.384	-0.975	0.000
7	A	6	VAL	0	-0.017	0.006	2.281	-4.429	-2.629	4.143	-2.433	-3.511	-0.003
8	A	7	THR	0	-0.026	-0.027	2.834	1.350	0.120	0.141	1.349	-0.260	0.001
9	A	8	GLU	-1	-0.924	-0.966	5.301	-1.087	-1.087	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.024	-0.041	2.866	-0.608	0.419	0.271	-0.446	-0.852	-0.002
11	A	10	ILE	0	0.003	-0.001	5.454	0.248	0.248	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.011	0.006	7.817	0.075	0.075	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.057	-0.009	6.495	0.039	0.039	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.049	-0.024	8.716	0.047	0.047	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.958	-0.962	11.396	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.868	-0.918	12.911	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.047	-0.029	13.837	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.057	0.035	13.930	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.018	0.000	11.439	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.730	-0.872	13.251	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.001	0.013	9.417	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.796	0.887	13.443	0.105	0.105	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.026	-0.022	15.033	0.015	0.015	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.065	0.062	12.537	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.077	-0.053	14.856	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.029	0.040	15.894	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.031	0.032	17.483	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.020	-0.023	19.438	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.019	0.013	22.273	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.034	-0.002	24.936	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.034	0.004	28.332	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.837	-0.897	28.493	0.063	0.063	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.073	-0.043	29.864	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.029	0.032	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.833	-0.925	35.247	0.037	0.037	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.037	0.027	38.830	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.847	-0.891	42.304	0.025	0.025	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.065	0.027	39.479	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.051	-0.035	39.362	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.853	0.924	39.462	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.003	0.012	36.307	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.005	0.000	34.991	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.801	-0.895	34.730	0.055	0.055	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.791	0.896	33.138	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.015	0.004	30.031	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.036	-0.045	29.672	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.026	-0.007	29.974	0.011	0.011	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.761	0.857	25.016	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.003	-0.003	24.782	0.011	0.011	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.036	-0.036	24.919	0.011	0.011	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.034	-0.022	25.708	0.010	0.010	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.822	0.894	21.888	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.055	0.021	20.559	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.030	0.005	21.630	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.007	-0.005	19.398	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.017	0.000	16.164	0.021	0.021	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.008	-0.004	17.499	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.020	0.015	18.496	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.068	0.031	13.594	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.014	0.001	14.122	0.039	0.039	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.843	-0.919	14.635	0.119	0.119	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.896	-0.940	15.021	0.344	0.344	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.011	0.007	9.257	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.023	-0.010	11.607	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.039	-0.017	13.945	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.874	-0.904	11.244	0.567	0.567	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.049	-0.029	6.751	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.009	0.014	10.862	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.078	-0.036	10.885	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	69	PRO	0	-0.020	-0.007	14.245	0.032	0.032	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.053	0.011	11.821	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.055	-0.013	15.874	0.017	0.017	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.035	-0.023	18.184	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.807	0.906	17.358	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.856	0.928	18.911	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.029	0.014	19.585	0.014	0.014	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.022	-0.021	21.069	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.008	-0.001	22.542	0.009	0.009	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.028	0.009	25.075	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.002	0.005	26.944	0.002	0.002	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.012	0.010	29.867	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.040	-0.017	32.689	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.023	0.003	30.546	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.037	-0.018	30.805	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.029	-0.002	34.730	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.009	0.006	37.499	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.071	-0.030	37.956	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.039	-0.034	39.841	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.884	-0.945	42.424	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.061	-0.022	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.016	-0.011	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.804	-0.872	42.811	0.012	0.012	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.018	-0.002	37.944	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.027	0.006	38.081	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.027	-0.014	38.395	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.010	0.001	34.929	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.019	0.018	33.840	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.863	0.907	33.778	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.024	0.013	33.529	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.023	0.010	28.470	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.765	-0.880	30.045	0.036	0.036	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.806	0.905	31.941	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.020	0.008	28.254	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.010	-0.008	26.931	0.007	0.007	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.726	0.842	27.821	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.896	-0.914	29.459	0.071	0.071	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.020	-0.008	23.118	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.003	0.009	24.580	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.005	0.003	21.553	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.845	-0.899	22.221	0.039	0.039	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.001	-0.027	24.488	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.022	-0.004	24.258	0.007	0.007	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.007	0.020	24.708	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.123	0.040	25.629	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.019	0.000	27.981	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.000	-0.010	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.005	0.003	31.827	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.036	-0.016	28.572	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.053	0.039	32.900	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	GLN	0	0.026	0.011	31.093	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.847	0.921	35.100	0.019	0.019	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.022	0.018	38.386	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.040	-0.041	39.133	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	GLN	0	-0.045	-0.030	38.810	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.838	0.919	40.861	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.070	0.038	38.897	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.811	-0.903	36.368	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.894	-0.955	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.020	0.013	41.476	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.001	0.019	34.430	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.005	-0.012	37.543	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.026	-0.006	39.556	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.007	-0.013	39.148	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.043	0.001	35.860	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.015	0.015	38.450	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.825	0.865	40.710	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.011	-0.007	36.603	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.041	-0.005	33.524	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.009	0.017	36.918	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.854	-0.889	39.841	0.017	0.017	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.047	-0.054	34.524	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.852	-0.909	33.557	0.023	0.023	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.837	0.896	27.444	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.032	-0.002	28.945	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.008	-0.007	27.307	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.030	-0.030	29.730	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.018	0.014	27.818	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.029	0.008	31.006	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.024	0.032	29.177	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.045	0.013	31.924	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.028	0.000	33.452	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.016	-0.010	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	THR	0	0.039	-0.009	30.535	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.947	0.984	28.038	0.038	0.038	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.107	-0.070	32.878	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.059	0.078	35.611	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.012	-0.016	35.933	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASN	0	0.015	0.030	38.117	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	MET	0	0.028	0.001	40.109	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.001	0.006	42.509	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.032	0.026	39.147	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	VAL	0	-0.022	-0.012	38.382	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.007	-0.010	40.582	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.803	-0.873	42.437	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.035	-0.014	36.927	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.019	0.020	40.273	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.748	0.853	42.380	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.042	0.014	39.007	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.001	0.019	37.146	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.809	0.882	40.436	0.010	0.010	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.861	-0.925	43.782	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.030	-0.044	37.773	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.025	0.004	41.220	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.038	-0.019	42.080	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.019	0.006	43.419	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.020	-0.018	40.274	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.895	-0.935	40.395	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	MET	0	0.016	-0.006	35.260	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.032	0.030	35.648	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.017	-0.012	35.298	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.001	0.007	32.288	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.797	0.926	30.650	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.021	0.008	31.599	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.040	-0.014	27.980	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.013	0.007	31.043	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.010	-0.006	25.125	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.002	0.013	30.308	0.003	0.003	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.020	-0.024	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.003	0.018	25.657	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.031	-0.011	21.094	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.920	-0.974	22.458	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.881	-0.929	17.185	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	192	ASN	0	-0.063	-0.049	18.452	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.019	-0.016	17.113	0.011	0.011	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.046	0.043	17.741	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.103	-0.035	19.172	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.046	0.031	21.770	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.015	-0.013	25.043	0.005	0.005	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.008	-0.006	22.167	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.051	-0.038	23.344	0.006	0.006	0.000	0.000	0.000	0.000
201	A	200	HIS	0	0.020	0.024	18.950	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.069	0.023	22.113	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.054	-0.036	23.584	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	GLY	0	-0.039	-0.027	24.449	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.910	-0.935	17.947	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.025	0.016	17.894	0.005	0.005	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.830	-0.907	19.951	0.087	0.087	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.006	-0.016	17.976	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.011	0.032	13.886	0.010	0.010	0.000	0.000	0.000	0.000
210	A	209	ILE	0	0.003	0.002	11.560	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	210	ASN	0	0.058	0.040	11.867	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	211	VAL	0	-0.014	-0.007	8.765	0.027	0.027	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.056	0.024	11.883	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.016	-0.014	8.989	0.025	0.025	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.001	-0.014	12.443	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.054	0.019	14.699	0.014	0.014	0.000	0.000	0.000	0.000
217	A	216	PRO	0	-0.015	0.007	16.105	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.089	0.049	19.840	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.052	-0.016	14.119	0.005	0.005	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.007	0.003	17.019	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.861	0.923	18.847	0.082	0.082	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.836	0.912	17.665	0.125	0.125	0.000	0.000	0.000	0.000
223	A	222	ALA	0	0.018	0.022	18.392	0.002	0.002	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.005	-0.019	20.533	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.813	-0.915	23.635	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.712	0.848	22.803	0.118	0.118	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.033	-0.006	23.895	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.829	0.874	26.695	0.081	0.081	0.000	0.000	0.000	0.000
229	A	228	GLY	0	-0.011	0.000	29.761	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.035	-0.016	27.297	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.020	-0.032	29.752	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.061	0.004	27.919	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.828	-0.884	25.964	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.009	0.006	24.146	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.016	0.021	23.192	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.028	0.010	22.234	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.794	-0.884	19.307	-0.233	-0.233	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.056	-0.034	18.317	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	238	VAL	0	0.016	0.015	18.130	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.823	0.914	14.746	0.222	0.222	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.904	0.961	13.807	0.176	0.176	0.000	0.000	0.000	0.000
242	A	241	THR	0	-0.018	-0.022	12.839	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.016	0.010	12.334	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.000	0.021	7.609	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.802	0.885	8.007	0.255	0.255	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.021	-0.014	7.609	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.010	-0.002	6.737	0.017	0.017	0.000	0.000	0.000	0.000
248	A	247	ARG	1	0.884	0.943	3.072	0.627	1.305	0.110	-0.191	-0.597	0.001
249	A	248	ILE	0	0.033	0.013	3.154	-1.795	-0.798	0.088	-0.443	-0.642	-0.004
250	A	249	GLY	0	-0.003	0.000	5.677	0.110	0.110	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.023	-0.025	2.832	-1.566	-0.407	0.669	-0.650	-1.177	-0.005
252	A	251	LEU	0	-0.007	0.008	2.035	-1.529	-0.310	3.893	-1.890	-3.221	-0.002
253	A	252	VAL	0	0.009	0.003	3.306	1.177	1.150	0.048	0.131	-0.153	-0.001
254	A	253	GLY	0	0.015	0.001	6.695	0.136	0.136	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.036	-0.024	3.075	-0.056	1.049	0.196	-0.683	-0.617	-0.005
256	A	255	MET	0	-0.005	-0.006	5.550	-0.244	-0.244	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.025	0.001	7.796	-0.201	-0.201	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.073	-0.048	8.529	-0.087	-0.087	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.838	-0.941	7.465	1.979	1.979	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.640	0.781	10.965	-0.720	-0.720	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.027	-0.017	13.443	-0.084	-0.084	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.038	0.005	14.162	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.061	-0.026	13.874	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.914	-0.932	12.193	0.199	0.199	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.015	0.001	6.541	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.023	0.024	10.123	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.044	-0.028	10.481	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.009	-0.016	7.408	0.034	0.034	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.837	-0.918	10.494	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.073	-0.035	13.046	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.057	-0.024	15.806	0.010	0.010	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.031	0.014	17.402	0.009	0.009	0.000	0.000	0.000	0.000
273	A	272	ALA	0	0.001	-0.015	19.985	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	273	PRO	0	-0.030	0.001	19.991	0.004	0.004	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.051	-0.019	21.636	0.004	0.004	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.020	0.006	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	276	ALA	0	0.044	0.047	20.797	0.005	0.005	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.018	-0.008	18.229	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.010	-0.016	19.284	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.813	-0.905	21.164	-0.089	-0.089	0.000	0.000	0.000	0.000
281	A	280	SER	0	0.039	-0.017	23.039	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.043	0.002	22.262	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.017	-0.003	24.502	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.902	0.933	26.095	0.054	0.054	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.031	-0.011	22.059	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.014	-0.011	25.114	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.772	-0.850	27.806	-0.056	-0.056	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.779	-0.842	25.755	-0.083	-0.083	0.000	0.000	0.000	0.000
289	A	288	MET	0	-0.102	-0.048	23.713	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.038	-0.006	28.626	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.101	-0.043	31.473	0.004	0.004	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.922	-0.962	33.765	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.049	-0.028	34.727	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.012	-0.007	30.155	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.058	0.026	32.983	0.004	0.004	0.000	0.000	0.000	0.000
296	A	295	THR	0	0.090	0.062	34.955	0.002	0.002	0.000	0.000	0.000	0.000
297	A	296	HIS	0	-0.025	-0.009	35.909	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.047	0.023	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	298	THR	0	0.005	-0.019	30.667	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	299	THR	0	0.032	0.014	30.038	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.012	0.011	29.433	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.010	0.009	27.972	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	302	LEU	0	0.067	0.005	24.420	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.010	0.015	24.587	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.017	-0.008	23.928	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.001	-0.001	20.154	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	306	ASN	0	0.051	0.001	20.063	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.814	-0.901	19.368	-0.164	-0.164	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.055	-0.032	18.837	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.038	0.010	14.975	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.884	0.949	14.540	0.120	0.120	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.802	0.883	14.637	0.147	0.147	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.018	-0.006	13.192	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.031	0.029	10.430	-0.059	-0.059	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.000	-0.007	9.706	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	315	MET	0	-0.078	-0.024	10.925	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.015	-0.008	5.637	-0.065	-0.065	0.000	0.000	0.000	0.000
318	A	317	CYS	0	-0.049	-0.014	6.245	-0.164	-0.164	0.000	0.000	0.000	0.000
319	A	318	ASN	0	0.029	0.022	7.828	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.817	-0.908	26.875	-0.036	-0.036	0.000	0.000	0.000	0.000
321	A	334	GLU	-1	-0.864	-0.937	27.483	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	335	GLY	0	-0.016	-0.022	29.754	0.002	0.002	0.000	0.000	0.000	0.000
323	A	336	MET	0	-0.005	0.003	27.738	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	ILE	0	0.075	0.030	32.052	0.002	0.002	0.000	0.000	0.000	0.000
325	A	338	ALA	0	-0.016	0.009	34.201	0.002	0.002	0.000	0.000	0.000	0.000
326	A	339	ALA	0	0.014	0.004	34.764	0.002	0.002	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.023	-0.013	35.681	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	GLN	0	-0.060	-0.037	37.524	0.003	0.003	0.000	0.000	0.000	0.000
329	A	342	ASN	0	-0.040	-0.029	38.816	0.001	0.001	0.000	0.000	0.000	0.000
330	A	343	GLY	0	0.023	0.021	40.938	0.000	0.000	0.000	0.000	0.000	0.000
331	A	344	SER	0	-0.049	-0.019	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	345	LEU	0	-0.077	-0.039	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	346	ASN	0	-0.044	-0.029	37.443	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	LEU	0	0.057	0.028	37.154	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	348	GLU	-1	-0.764	-0.886	36.887	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	349	LYS	1	0.778	0.879	35.271	0.047	0.047	0.000	0.000	0.000	0.000
337	A	350	LEU	0	0.005	-0.001	31.856	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.859	-0.920	32.452	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	352	ALA	0	-0.043	-0.024	33.625	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.087	-0.056	29.716	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	354	THR	0	-0.031	-0.042	28.665	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.030	0.017	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	356	ILE	0	-0.035	-0.015	27.667	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	357	CYS	0	-0.126	-0.029	23.835	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	358	SER	0	0.073	0.017	23.704	0.000	0.000	0.000	0.000	0.000	0.000
346	A	359	VAL	0	-0.033	-0.018	25.704	0.004	0.004	0.000	0.000	0.000	0.000
347	A	360	GLY	0	-0.042	-0.011	24.310	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	361	LEU	0	-0.029	-0.005	22.905	0.004	0.004	0.000	0.000	0.000	0.000
349	A	362	ASP	-1	-0.785	-0.894	26.564	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	363	MET	0	-0.012	-0.003	29.098	0.005	0.005	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.006	0.010	31.536	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	365	ALA	0	0.060	0.037	35.131	0.002	0.002	0.000	0.000	0.000	0.000
353	A	366	ILE	0	-0.018	-0.015	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	367	PRO	0	0.013	0.010	41.858	0.002	0.002	0.000	0.000	0.000	0.000
355	A	368	GLU	-1	-0.862	-0.919	45.192	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	369	ASP	-1	-0.923	-0.961	46.144	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	370	THR	0	-0.035	-0.027	45.229	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	PRO	0	0.033	0.019	47.114	0.001	0.001	0.000	0.000	0.000	0.000
359	A	372	ALA	0	0.052	0.032	45.336	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.869	-0.950	44.710	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	374	THR	0	0.000	-0.006	44.708	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.004	0.011	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	376	ALA	0	-0.004	-0.001	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	377	ALA	0	-0.035	-0.026	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	378	MET	0	0.050	0.035	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.012	-0.002	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	380	ALA	0	-0.011	-0.015	36.747	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.900	-0.940	38.258	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	382	GLU	-1	-0.769	-0.880	31.574	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.033	0.002	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	384	ALA	0	-0.014	-0.010	34.212	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	385	ILE	0	-0.003	0.011	31.667	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	386	GLY	0	0.064	0.027	30.172	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	387	VAL	0	-0.050	-0.031	30.610	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	388	ILE	0	-0.052	-0.013	32.876	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	ASN	0	-0.069	-0.035	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.079	-0.039	27.279	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	391	LYS	1	0.832	0.935	24.673	0.084	0.084	0.000	0.000	0.000	0.000
379	A	392	THR	0	-0.013	-0.007	24.343	0.003	0.003	0.000	0.000	0.000	0.000
380	A	393	THR	0	-0.059	-0.043	26.338	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	394	ALA	0	0.001	-0.007	27.126	0.004	0.004	0.000	0.000	0.000	0.000
382	A	395	VAL	0	0.008	0.005	29.198	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	ARG	1	0.852	0.926	27.178	0.024	0.024	0.000	0.000	0.000	0.000
384	A	397	ILE	0	-0.006	0.003	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	398	ILE	0	0.005	-0.002	34.375	0.003	0.003	0.000	0.000	0.000	0.000
386	A	399	PRO	0	-0.007	-0.001	38.105	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.856	0.916	40.549	0.004	0.004	0.000	0.000	0.000	0.000
388	A	401	GLY	0	0.011	0.028	42.992	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	LYS	1	0.808	0.868	45.555	0.009	0.009	0.000	0.000	0.000	0.000
390	A	403	GLU	-1	-0.798	-0.903	45.687	-0.017	-0.017	0.000	0.000	0.000	0.000
391	A	404	GLY	0	0.032	0.029	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.844	-0.887	44.092	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	406	MET	0	-0.022	-0.020	40.002	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	407	ILE	0	0.009	0.002	38.392	0.002	0.002	0.000	0.000	0.000	0.000
395	A	408	GLU	-1	-0.904	-0.942	36.218	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	409	PHE	0	-0.022	-0.032	30.774	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	GLY	0	0.019	0.014	34.556	0.001	0.001	0.000	0.000	0.000	0.000
398	A	411	GLY	0	-0.002	0.015	36.960	0.002	0.002	0.000	0.000	0.000	0.000
399	A	412	LEU	0	-0.090	-0.052	30.839	0.000	0.000	0.000	0.000	0.000	0.000
400	A	413	LEU	0	-0.008	-0.015	33.247	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	414	GLY	0	0.015	0.037	29.853	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	THR	0	-0.059	-0.041	30.404	0.002	0.002	0.000	0.000	0.000	0.000
403	A	416	ALA	0	0.056	0.004	32.792	0.002	0.002	0.000	0.000	0.000	0.000
404	A	417	PRO	0	0.003	0.015	35.725	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	VAL	0	-0.046	-0.003	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	419	MET	0	-0.031	-0.015	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	420	LYS	1	0.814	0.880	41.293	0.019	0.019	0.000	0.000	0.000	0.000
408	A	421	VAL	0	0.043	0.015	42.892	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.011	-0.008	45.096	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	GLY	0	0.046	0.023	47.566	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	ALA	0	-0.058	-0.026	50.032	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	SER	0	0.014	0.006	49.900	0.000	0.000	0.000	0.000	0.000	0.000
413	A	426	SER	0	0.073	0.025	46.924	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	427	VAL	0	0.031	0.020	48.817	0.000	0.000	0.000	0.000	0.000	0.000
415	A	428	ASP	-1	-0.892	-0.932	50.923	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	429	PHE	0	-0.058	-0.021	43.634	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	ILE	0	0.047	0.017	43.984	0.000	0.000	0.000	0.000	0.000	0.000
418	A	431	SER	0	-0.036	-0.043	47.428	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	ARG	1	0.808	0.912	48.931	0.016	0.016	0.000	0.000	0.000	0.000
420	A	433	GLY	0	0.024	0.031	46.427	0.001	0.001	0.000	0.000	0.000	0.000
421	A	434	GLY	0	-0.025	-0.013	46.163	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	GLN	0	-0.038	-0.041	38.597	0.001	0.001	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.002	0.006	40.548	0.000	0.000	0.000	0.000	0.000	0.000
424	A	437	PRO	0	-0.004	-0.023	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	438	ALA	0	-0.038	0.006	38.703	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	439	PRO	0	0.065	0.026	35.146	0.001	0.001	0.000	0.000	0.000	0.000
427	A	440	ILE	0	-0.019	-0.014	36.043	-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:0:ALA)