FMO DATABASE

FMODB ID: 6678Z

Calculation Name: 2D4Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J5

Base Structure: X-ray

Registration Date: 2023-03-13

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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6696336.28645
FMO2-HF: Nuclear repulsion	6535369.000849
FMO2-HF: Total energy	-160967.285601
FMO2-MP2: Total energy	-161442.09051

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:67:ASP)

Summations of interaction energy for fragment #1(A:67:ASP)

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.
-55.227	-57.398	26.304	-13.349	-10.783	0.135

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.774 / q_NPA : -0.871

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	69	PHE	0	-0.001	-0.002	3.843	-8.082	-6.300	-0.007	-0.756	-1.019	0.003
4	A	70	ILE	0	0.014	0.004	2.816	-8.309	-6.697	0.280	-0.754	-1.138	0.002
5	A	71	THR	0	0.030	0.005	1.678	-29.801	-33.977	14.855	-6.631	-4.048	0.068
6	A	72	ASN	0	-0.058	-0.029	4.476	-10.813	-10.595	0.001	-0.076	-0.143	0.000
7	A	73	GLN	0	0.041	0.015	7.718	-2.946	-2.946	0.000	0.000	0.000	0.000
8	A	74	LEU	0	-0.034	-0.002	7.408	-4.851	-4.851	0.000	0.000	0.000	0.000
9	A	75	ARG	1	0.868	0.904	7.498	-41.225	-41.225	0.000	0.000	0.000	0.000
10	A	76	GLY	0	0.013	0.009	10.588	-2.969	-2.969	0.000	0.000	0.000	0.000
11	A	77	ALA	0	0.019	0.005	12.658	-2.125	-2.125	0.000	0.000	0.000	0.000
12	A	78	GLN	0	0.010	-0.009	10.942	-1.758	-1.758	0.000	0.000	0.000	0.000
13	A	79	ASN	0	-0.016	0.020	14.741	-2.400	-2.400	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.031	0.003	16.887	-0.884	-0.884	0.000	0.000	0.000	0.000
15	A	81	SER	0	0.015	-0.006	17.775	-1.080	-1.080	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.013	0.006	18.045	-1.013	-1.013	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.020	0.033	20.615	-0.877	-0.877	0.000	0.000	0.000	0.000
18	A	84	LEU	0	-0.036	-0.033	21.746	-0.772	-0.772	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.030	-0.044	22.265	-0.590	-0.590	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.002	0.003	24.164	-0.590	-0.590	0.000	0.000	0.000	0.000
21	A	87	ARG	1	0.863	0.898	26.553	-11.090	-11.090	0.000	0.000	0.000	0.000
22	A	88	TYR	0	0.027	0.023	27.748	-0.494	-0.494	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.904	-0.947	26.649	11.642	11.642	0.000	0.000	0.000	0.000
24	A	90	GLN	0	-0.004	0.031	30.304	-0.755	-0.755	0.000	0.000	0.000	0.000
25	A	91	MET	0	0.024	0.017	32.523	-0.378	-0.378	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.006	-0.022	32.672	-0.350	-0.350	0.000	0.000	0.000	0.000
27	A	93	LYS	1	0.827	0.915	32.726	-10.024	-10.024	0.000	0.000	0.000	0.000
28	A	94	ILE	0	0.019	0.015	37.452	-0.255	-0.255	0.000	0.000	0.000	0.000
29	A	95	ASP	-1	-0.869	-0.954	37.781	8.266	8.266	0.000	0.000	0.000	0.000
30	A	96	ASN	0	-0.088	-0.062	37.342	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.044	0.002	40.755	-0.192	-0.192	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.007	-0.007	42.939	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	99	ALA	0	0.021	0.018	42.446	-0.185	-0.185	0.000	0.000	0.000	0.000
34	A	100	ASP	-1	-0.765	-0.845	44.463	6.620	6.620	0.000	0.000	0.000	0.000
35	A	101	LYS	1	0.825	0.887	46.130	-7.098	-7.098	0.000	0.000	0.000	0.000
36	A	102	SER	0	-0.109	-0.064	50.146	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	103	SER	0	0.035	-0.001	49.187	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	104	SER	0	-0.008	0.008	50.219	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	105	LEU	0	0.056	0.025	49.809	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	106	SER	0	0.016	-0.002	52.352	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	107	GLY	0	-0.014	0.001	53.896	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.011	-0.014	54.800	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	109	LEU	0	0.010	0.001	55.080	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	110	GLN	0	0.005	0.023	58.269	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	111	SER	0	0.014	0.019	59.730	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	112	PHE	0	0.017	0.006	61.277	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	113	PHE	0	0.046	0.009	60.306	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	114	THR	0	0.009	-0.012	63.868	-0.123	-0.123	0.000	0.000	0.000	0.000
49	A	115	SER	0	-0.033	-0.004	65.780	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	116	LEU	0	0.032	0.017	67.111	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	117	GLN	0	0.008	0.004	67.949	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	118	THR	0	-0.048	-0.034	69.650	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	119	LEU	0	0.002	-0.004	71.623	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	120	VAL	0	-0.035	-0.025	72.024	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	121	SER	0	-0.067	-0.026	73.995	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	122	ASN	0	-0.034	-0.027	76.409	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	123	ALA	0	0.046	0.027	77.104	0.025	0.025	0.000	0.000	0.000	0.000
58	A	124	GLU	-1	-0.823	-0.896	78.167	3.971	3.971	0.000	0.000	0.000	0.000
59	A	125	ASP	-1	-0.854	-0.913	77.017	4.242	4.242	0.000	0.000	0.000	0.000
60	A	126	PRO	0	0.038	0.015	76.975	0.067	0.067	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.051	-0.012	75.259	0.071	0.071	0.000	0.000	0.000	0.000
62	A	128	ALA	0	-0.007	-0.017	72.831	0.088	0.088	0.000	0.000	0.000	0.000
63	A	129	ARG	1	0.778	0.899	71.916	-4.202	-4.202	0.000	0.000	0.000	0.000
64	A	130	GLN	0	0.028	0.001	70.455	0.019	0.019	0.000	0.000	0.000	0.000
65	A	131	ALA	0	-0.032	-0.014	69.179	0.086	0.086	0.000	0.000	0.000	0.000
66	A	132	LEU	0	-0.039	-0.009	66.619	0.104	0.104	0.000	0.000	0.000	0.000
67	A	133	ILE	0	0.007	0.008	66.443	0.096	0.096	0.000	0.000	0.000	0.000
68	A	134	GLY	0	0.058	0.042	65.507	0.085	0.085	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.791	0.891	62.849	-5.031	-5.031	0.000	0.000	0.000	0.000
70	A	136	ALA	0	-0.003	0.009	61.588	0.121	0.121	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.889	-0.956	61.125	5.158	5.158	0.000	0.000	0.000	0.000
72	A	138	GLY	0	-0.008	0.008	59.332	0.111	0.111	0.000	0.000	0.000	0.000
73	A	139	LEU	0	-0.013	-0.011	56.310	0.140	0.140	0.000	0.000	0.000	0.000
74	A	140	VAL	0	-0.010	-0.005	56.145	0.135	0.135	0.000	0.000	0.000	0.000
75	A	141	ASN	0	-0.016	-0.026	55.632	0.168	0.168	0.000	0.000	0.000	0.000
76	A	142	GLN	0	0.025	0.043	51.315	0.219	0.219	0.000	0.000	0.000	0.000
77	A	143	PHE	0	0.028	0.000	51.520	0.176	0.176	0.000	0.000	0.000	0.000
78	A	144	LYS	1	0.851	0.928	50.731	-5.669	-5.669	0.000	0.000	0.000	0.000
79	A	145	THR	0	-0.019	-0.012	49.091	0.127	0.127	0.000	0.000	0.000	0.000
80	A	146	THR	0	-0.027	-0.021	46.483	0.203	0.203	0.000	0.000	0.000	0.000
81	A	147	ASP	-1	-0.811	-0.912	45.962	7.091	7.091	0.000	0.000	0.000	0.000
82	A	148	GLN	0	-0.043	-0.023	45.875	0.050	0.050	0.000	0.000	0.000	0.000
83	A	149	TYR	0	0.052	0.028	39.675	0.246	0.246	0.000	0.000	0.000	0.000
84	A	150	LEU	0	-0.007	-0.009	41.200	0.268	0.268	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.775	0.859	41.387	-6.634	-6.634	0.000	0.000	0.000	0.000
86	A	152	ASP	-1	-0.852	-0.920	41.889	7.548	7.548	0.000	0.000	0.000	0.000
87	A	153	GLN	0	-0.039	-0.030	35.030	0.039	0.039	0.000	0.000	0.000	0.000
88	A	154	ASP	-1	-0.750	-0.877	37.005	8.696	8.696	0.000	0.000	0.000	0.000
89	A	155	LYS	1	0.917	0.982	37.486	-7.588	-7.588	0.000	0.000	0.000	0.000
90	A	156	GLN	0	-0.020	-0.022	35.131	0.220	0.220	0.000	0.000	0.000	0.000
91	A	157	VAL	0	0.015	0.013	32.486	0.317	0.317	0.000	0.000	0.000	0.000
92	A	158	ASN	0	-0.020	-0.032	33.021	0.319	0.319	0.000	0.000	0.000	0.000
93	A	159	ILE	0	0.002	0.006	33.962	0.126	0.126	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.007	0.007	29.941	0.261	0.261	0.000	0.000	0.000	0.000
95	A	161	ILE	0	0.002	0.016	29.292	0.499	0.499	0.000	0.000	0.000	0.000
96	A	162	GLY	0	0.026	0.011	29.694	0.256	0.256	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.006	-0.014	28.101	0.124	0.124	0.000	0.000	0.000	0.000
98	A	164	SER	0	-0.044	-0.028	25.639	0.564	0.564	0.000	0.000	0.000	0.000
99	A	165	VAL	0	-0.006	-0.001	25.352	0.517	0.517	0.000	0.000	0.000	0.000
100	A	166	ALA	0	-0.022	-0.006	26.825	0.225	0.225	0.000	0.000	0.000	0.000
101	A	167	GLN	0	0.018	0.003	22.274	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	168	ILE	0	-0.007	-0.005	21.925	0.606	0.606	0.000	0.000	0.000	0.000
103	A	169	ASN	0	-0.004	-0.006	22.650	0.645	0.645	0.000	0.000	0.000	0.000
104	A	170	ASN	0	-0.001	0.018	24.046	0.313	0.313	0.000	0.000	0.000	0.000
105	A	171	TYR	0	0.074	0.013	18.632	0.005	0.005	0.000	0.000	0.000	0.000
106	A	172	ALA	0	0.031	0.024	19.481	0.655	0.655	0.000	0.000	0.000	0.000
107	A	173	LYS	1	0.915	0.950	20.704	-11.279	-11.279	0.000	0.000	0.000	0.000
108	A	174	GLN	0	-0.024	-0.013	19.707	0.581	0.581	0.000	0.000	0.000	0.000
109	A	175	ILE	0	-0.002	0.003	15.205	0.428	0.428	0.000	0.000	0.000	0.000
110	A	176	ALA	0	0.004	0.014	17.646	0.533	0.533	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.005	-0.007	20.199	-0.173	-0.173	0.000	0.000	0.000	0.000
112	A	178	LEU	0	0.014	0.009	15.997	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	179	ASN	0	0.025	0.014	15.723	1.692	1.692	0.000	0.000	0.000	0.000
114	A	180	ASP	-1	-0.808	-0.819	17.752	12.998	12.998	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.019	-0.021	19.651	-0.433	-0.433	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.022	0.010	13.719	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	183	SER	0	-0.040	-0.033	17.759	0.031	0.031	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.790	0.868	19.830	-13.004	-13.004	0.000	0.000	0.000	0.000
119	A	185	MET	0	-0.038	0.002	18.961	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	186	THR	0	-0.105	-0.052	16.515	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	195	ASN	0	0.003	-0.013	11.972	-0.701	-0.701	0.000	0.000	0.000	0.000
122	A	196	ASP	-1	-0.793	-0.884	12.409	20.134	20.134	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.010	0.003	14.098	0.514	0.514	0.000	0.000	0.000	0.000
124	A	198	LEU	0	0.006	0.002	9.940	-0.124	-0.124	0.000	0.000	0.000	0.000
125	A	199	ASP	-1	-0.881	-0.937	9.225	33.632	33.632	0.000	0.000	0.000	0.000
126	A	200	GLN	0	-0.072	-0.060	10.695	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	201	ARG	1	0.860	0.951	10.234	-26.372	-26.372	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.753	-0.863	7.761	36.090	36.090	0.000	0.000	0.000	0.000
129	A	203	GLN	0	0.007	0.015	9.890	2.967	2.967	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.003	-0.009	11.573	-0.897	-0.897	0.000	0.000	0.000	0.000
131	A	205	VAL	0	0.008	-0.002	11.138	-1.221	-1.221	0.000	0.000	0.000	0.000
132	A	206	SER	0	-0.020	-0.009	9.767	0.607	0.607	0.000	0.000	0.000	0.000
133	A	207	GLU	-1	-0.839	-0.895	12.025	19.193	19.193	0.000	0.000	0.000	0.000
134	A	208	LEU	0	-0.006	-0.004	15.626	-1.279	-1.279	0.000	0.000	0.000	0.000
135	A	209	ASN	0	0.026	0.018	13.179	-2.033	-2.033	0.000	0.000	0.000	0.000
136	A	210	LYS	1	0.809	0.900	14.902	-20.732	-20.732	0.000	0.000	0.000	0.000
137	A	211	ILE	0	-0.024	0.007	17.526	-0.955	-0.955	0.000	0.000	0.000	0.000
138	A	212	VAL	0	-0.003	-0.010	19.656	-0.873	-0.873	0.000	0.000	0.000	0.000
139	A	213	GLY	0	0.011	0.001	17.802	0.947	0.947	0.000	0.000	0.000	0.000
140	A	214	VAL	0	-0.050	-0.031	15.118	-0.983	-0.983	0.000	0.000	0.000	0.000
141	A	215	GLU	-1	-0.885	-0.908	14.381	19.388	19.388	0.000	0.000	0.000	0.000
142	A	216	VAL	0	0.006	-0.018	10.246	-0.499	-0.499	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.003	0.010	12.476	0.682	0.682	0.000	0.000	0.000	0.000
144	A	218	VAL	0	-0.026	-0.022	11.205	0.287	0.287	0.000	0.000	0.000	0.000
145	A	219	GLN	0	-0.032	-0.016	14.501	-1.280	-1.280	0.000	0.000	0.000	0.000
146	A	220	ASP	-1	-0.901	-0.950	16.154	16.240	16.240	0.000	0.000	0.000	0.000
147	A	221	GLY	0	0.006	-0.006	17.685	-0.424	-0.424	0.000	0.000	0.000	0.000
148	A	222	GLY	0	-0.015	-0.001	13.897	0.368	0.368	0.000	0.000	0.000	0.000
149	A	223	THR	0	-0.012	0.005	13.867	1.475	1.475	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.065	-0.073	8.161	-0.205	-0.205	0.000	0.000	0.000	0.000
151	A	225	ASN	0	0.012	0.007	14.923	-1.741	-1.741	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.011	-0.004	13.788	1.457	1.457	0.000	0.000	0.000	0.000
153	A	227	THR	0	-0.049	-0.043	17.185	-1.341	-1.341	0.000	0.000	0.000	0.000
154	A	228	MET	0	0.001	0.015	18.831	0.560	0.560	0.000	0.000	0.000	0.000
155	A	229	ALA	0	0.039	0.015	21.312	-0.234	-0.234	0.000	0.000	0.000	0.000
156	A	230	ASN	0	-0.035	-0.022	22.507	0.108	0.108	0.000	0.000	0.000	0.000
157	A	231	GLY	0	0.027	0.020	23.816	-0.499	-0.499	0.000	0.000	0.000	0.000
158	A	232	TYR	0	-0.045	-0.047	24.577	0.031	0.031	0.000	0.000	0.000	0.000
159	A	233	THR	0	0.028	0.010	21.151	0.387	0.387	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.025	0.011	20.999	-0.418	-0.418	0.000	0.000	0.000	0.000
161	A	235	VAL	0	-0.019	-0.001	18.163	-0.354	-0.354	0.000	0.000	0.000	0.000
162	A	236	GLN	0	0.061	0.034	19.834	0.180	0.180	0.000	0.000	0.000	0.000
163	A	237	GLY	0	0.060	0.035	19.055	-0.813	-0.813	0.000	0.000	0.000	0.000
164	A	238	SER	0	-0.036	-0.051	20.060	0.552	0.552	0.000	0.000	0.000	0.000
165	A	239	THR	0	-0.056	-0.004	22.478	-0.709	-0.709	0.000	0.000	0.000	0.000
166	A	240	ALA	0	0.003	-0.001	22.458	0.679	0.679	0.000	0.000	0.000	0.000
167	A	241	ARG	1	0.876	0.939	23.945	-12.900	-12.900	0.000	0.000	0.000	0.000
168	A	242	GLN	0	-0.049	-0.033	25.377	0.006	0.006	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.022	0.028	24.861	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	244	ALA	0	0.034	0.018	28.715	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	245	ALA	0	-0.006	0.006	32.038	0.053	0.053	0.000	0.000	0.000	0.000
172	A	246	VAL	0	-0.005	-0.011	33.292	-0.256	-0.256	0.000	0.000	0.000	0.000
173	A	247	PRO	0	0.005	-0.002	36.654	0.137	0.137	0.000	0.000	0.000	0.000
174	A	248	SER	0	-0.006	-0.003	37.610	0.033	0.033	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.040	-0.052	38.857	-0.274	-0.274	0.000	0.000	0.000	0.000
176	A	250	ALA	0	-0.039	-0.031	40.852	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.785	-0.872	41.015	7.464	7.464	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.051	0.024	41.626	0.173	0.173	0.000	0.000	0.000	0.000
179	A	253	THR	0	-0.076	-0.042	43.313	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.772	0.868	37.207	-8.345	-8.345	0.000	0.000	0.000	0.000
181	A	255	THR	0	-0.018	0.003	34.361	0.000	0.000	0.000	0.000	0.000	0.000
182	A	256	THR	0	0.019	0.006	33.368	0.286	0.286	0.000	0.000	0.000	0.000
183	A	257	VAL	0	-0.010	-0.010	28.130	0.017	0.017	0.000	0.000	0.000	0.000
184	A	258	ALA	0	0.012	0.018	31.461	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	259	TYR	0	0.012	-0.007	28.789	0.391	0.391	0.000	0.000	0.000	0.000
186	A	260	VAL	0	-0.017	-0.007	30.060	-0.368	-0.368	0.000	0.000	0.000	0.000
187	A	261	ASP	-1	-0.841	-0.915	31.194	9.471	9.471	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.950	-0.983	32.196	9.768	9.768	0.000	0.000	0.000	0.000
189	A	263	ALA	0	-0.068	-0.034	35.281	-0.246	-0.246	0.000	0.000	0.000	0.000
190	A	264	ALA	0	-0.054	-0.023	37.479	-0.252	-0.252	0.000	0.000	0.000	0.000
191	A	265	GLY	0	0.007	0.012	37.042	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	266	ASN	0	-0.030	-0.029	34.813	0.457	0.457	0.000	0.000	0.000	0.000
193	A	267	ILE	0	0.027	0.020	33.399	-0.271	-0.271	0.000	0.000	0.000	0.000
194	A	268	GLU	-1	-0.796	-0.878	33.045	8.943	8.943	0.000	0.000	0.000	0.000
195	A	269	ILE	0	-0.011	-0.004	27.691	0.048	0.048	0.000	0.000	0.000	0.000
196	A	270	PRO	0	-0.030	-0.020	31.643	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	271	GLU	-1	-0.787	-0.893	30.624	9.875	9.875	0.000	0.000	0.000	0.000
198	A	272	LYS	1	0.952	0.972	29.225	-9.166	-9.166	0.000	0.000	0.000	0.000
199	A	273	LEU	0	-0.044	-0.026	26.915	0.323	0.323	0.000	0.000	0.000	0.000
200	A	274	LEU	0	0.017	0.008	25.269	0.514	0.514	0.000	0.000	0.000	0.000
201	A	275	ASN	0	-0.006	0.025	25.498	0.212	0.212	0.000	0.000	0.000	0.000
202	A	276	THR	0	-0.023	-0.025	20.261	0.467	0.467	0.000	0.000	0.000	0.000
203	A	277	GLY	0	0.056	0.038	19.974	-0.265	-0.265	0.000	0.000	0.000	0.000
204	A	278	SER	0	-0.016	-0.022	20.799	-0.552	-0.552	0.000	0.000	0.000	0.000
205	A	279	LEU	0	0.002	0.008	23.464	-0.699	-0.699	0.000	0.000	0.000	0.000
206	A	280	GLY	0	0.048	0.019	24.302	-0.587	-0.587	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.023	-0.018	25.041	-0.449	-0.449	0.000	0.000	0.000	0.000
208	A	282	LEU	0	-0.056	-0.031	26.705	-0.524	-0.524	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.017	-0.006	28.161	-0.466	-0.466	0.000	0.000	0.000	0.000
210	A	284	THR	0	0.003	-0.017	28.341	-0.484	-0.484	0.000	0.000	0.000	0.000
211	A	285	PHE	0	-0.020	-0.005	30.657	-0.266	-0.266	0.000	0.000	0.000	0.000
212	A	286	ARG	1	0.792	0.901	32.449	-9.610	-9.610	0.000	0.000	0.000	0.000
213	A	287	SER	0	0.037	0.004	34.337	-0.200	-0.200	0.000	0.000	0.000	0.000
214	A	288	GLN	0	-0.008	0.011	33.391	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	289	ASP	-1	-0.780	-0.866	33.370	9.657	9.657	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.011	0.029	36.677	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	291	ASP	-1	-0.770	-0.869	38.576	8.035	8.035	0.000	0.000	0.000	0.000
218	A	292	GLN	0	-0.006	0.001	39.898	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	293	THR	0	-0.009	-0.014	40.140	-0.237	-0.237	0.000	0.000	0.000	0.000
220	A	294	ARG	1	0.866	0.923	41.351	-7.923	-7.923	0.000	0.000	0.000	0.000
221	A	295	ASN	0	0.029	-0.010	44.496	-0.324	-0.324	0.000	0.000	0.000	0.000
222	A	296	THR	0	-0.049	-0.039	44.620	-0.189	-0.189	0.000	0.000	0.000	0.000
223	A	297	LEU	0	-0.010	-0.003	46.848	-0.172	-0.172	0.000	0.000	0.000	0.000
224	A	298	GLY	0	0.035	0.015	48.587	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	299	GLN	0	-0.008	-0.020	50.012	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	300	LEU	0	-0.039	-0.005	51.411	-0.151	-0.151	0.000	0.000	0.000	0.000
227	A	301	ALA	0	0.009	0.004	52.868	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	302	LEU	0	0.013	0.000	54.502	-0.122	-0.122	0.000	0.000	0.000	0.000
229	A	303	ALA	0	0.007	0.002	55.906	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	304	PHE	0	-0.044	-0.025	57.324	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	305	ALA	0	0.011	0.009	58.915	-0.113	-0.113	0.000	0.000	0.000	0.000
232	A	306	ASP	-1	-0.791	-0.877	60.428	5.303	5.303	0.000	0.000	0.000	0.000
233	A	307	ALA	0	-0.030	-0.009	61.684	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	308	PHE	0	0.031	0.013	63.295	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	309	ASN	0	0.052	0.016	64.494	-0.135	-0.135	0.000	0.000	0.000	0.000
236	A	310	ALA	0	0.018	0.024	66.147	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	311	GLN	0	0.013	0.023	67.904	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	312	HIS	0	-0.003	0.014	69.220	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	313	THR	0	-0.029	-0.034	70.266	-0.088	-0.088	0.000	0.000	0.000	0.000
240	A	314	LYS	1	0.799	0.880	69.797	-4.751	-4.751	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.019	0.023	74.558	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	316	TYR	0	-0.047	-0.025	76.383	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	317	ASP	-1	-0.809	-0.889	77.384	4.179	4.179	0.000	0.000	0.000	0.000
244	A	318	ALA	0	-0.022	-0.003	78.685	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	319	ASP	-1	-0.909	-0.946	80.796	3.944	3.944	0.000	0.000	0.000	0.000
246	A	320	GLY	0	-0.035	-0.012	82.148	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	321	ASN	0	-0.056	-0.026	79.748	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	322	LYS	1	0.823	0.919	76.998	-4.195	-4.195	0.000	0.000	0.000	0.000
249	A	323	GLY	0	0.024	0.010	74.640	0.018	0.018	0.000	0.000	0.000	0.000
250	A	324	LYS	1	0.851	0.906	72.199	-4.346	-4.346	0.000	0.000	0.000	0.000
251	A	325	ASP	-1	-0.836	-0.911	66.942	4.938	4.938	0.000	0.000	0.000	0.000
252	A	326	PHE	0	0.037	0.010	65.510	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	327	PHE	0	0.030	0.006	61.921	0.030	0.030	0.000	0.000	0.000	0.000
254	A	328	SER	0	-0.018	-0.011	61.674	-0.096	-0.096	0.000	0.000	0.000	0.000
255	A	329	ILE	0	-0.007	-0.007	55.973	0.061	0.061	0.000	0.000	0.000	0.000
256	A	330	GLY	0	0.011	0.019	55.496	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	331	SER	0	-0.024	-0.027	56.301	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	332	PRO	0	-0.024	-0.016	53.323	0.102	0.102	0.000	0.000	0.000	0.000
259	A	333	VAL	0	-0.017	0.009	49.629	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	334	VAL	0	-0.027	-0.028	50.527	0.093	0.093	0.000	0.000	0.000	0.000
261	A	335	TYR	0	-0.013	-0.001	46.602	-0.100	-0.100	0.000	0.000	0.000	0.000
262	A	336	SER	0	0.010	-0.023	48.493	0.064	0.064	0.000	0.000	0.000	0.000
263	A	337	ASN	0	-0.011	0.005	42.110	0.066	0.066	0.000	0.000	0.000	0.000
264	A	338	SER	0	0.027	0.009	42.941	-0.105	-0.105	0.000	0.000	0.000	0.000
265	A	339	ASN	0	-0.039	-0.033	41.216	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	340	ASN	0	-0.010	0.010	45.402	0.073	0.073	0.000	0.000	0.000	0.000
267	A	341	ALA	0	-0.003	0.002	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	342	ASP	-1	-0.766	-0.863	51.615	5.785	5.785	0.000	0.000	0.000	0.000
269	A	343	LYS	1	0.785	0.864	47.945	-6.606	-6.606	0.000	0.000	0.000	0.000
270	A	344	THR	0	-0.072	-0.038	52.702	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	345	VAL	0	-0.003	0.005	54.623	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	346	SER	0	-0.002	0.002	54.028	0.187	0.187	0.000	0.000	0.000	0.000
273	A	347	LEU	0	-0.051	-0.001	52.908	-0.115	-0.115	0.000	0.000	0.000	0.000
274	A	348	THR	0	-0.004	-0.003	55.290	0.008	0.008	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.005	-0.008	55.328	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	350	LYS	1	0.939	0.979	57.336	-5.113	-5.113	0.000	0.000	0.000	0.000
277	A	351	VAL	0	0.061	0.027	57.105	0.022	0.022	0.000	0.000	0.000	0.000
278	A	352	VAL	0	-0.095	-0.053	59.501	-0.110	-0.110	0.000	0.000	0.000	0.000
279	A	353	ASP	-1	-0.769	-0.838	60.575	5.261	5.261	0.000	0.000	0.000	0.000
280	A	354	SER	0	0.023	-0.035	58.012	0.081	0.081	0.000	0.000	0.000	0.000
281	A	355	THR	0	-0.093	-0.058	57.393	0.092	0.092	0.000	0.000	0.000	0.000
282	A	356	LYS	1	0.811	0.876	56.348	-5.342	-5.342	0.000	0.000	0.000	0.000
283	A	357	VAL	0	0.009	0.031	52.974	0.099	0.099	0.000	0.000	0.000	0.000
284	A	358	GLN	0	-0.013	0.001	49.359	0.150	0.150	0.000	0.000	0.000	0.000
285	A	359	ALA	0	-0.008	0.013	46.899	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	360	THR	0	-0.035	-0.032	45.074	0.280	0.280	0.000	0.000	0.000	0.000
287	A	361	ASP	-1	-0.799	-0.881	43.786	7.197	7.197	0.000	0.000	0.000	0.000
288	A	362	TYR	0	-0.022	-0.052	45.644	0.058	0.058	0.000	0.000	0.000	0.000
289	A	363	LYS	1	0.917	0.975	42.363	-7.539	-7.539	0.000	0.000	0.000	0.000
290	A	364	ILE	0	-0.003	-0.007	45.676	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	365	VAL	0	-0.042	-0.036	45.913	0.113	0.113	0.000	0.000	0.000	0.000
292	A	366	PHE	0	0.026	0.037	49.223	-0.069	-0.069	0.000	0.000	0.000	0.000
293	A	367	ASP	-1	-0.797	-0.889	50.725	6.210	6.210	0.000	0.000	0.000	0.000
294	A	368	GLY	0	0.019	-0.005	51.702	0.044	0.044	0.000	0.000	0.000	0.000
295	A	369	THR	0	-0.087	-0.027	54.794	-0.154	-0.154	0.000	0.000	0.000	0.000
296	A	370	ASP	-1	-0.854	-0.946	55.057	5.613	5.613	0.000	0.000	0.000	0.000
297	A	371	TRP	0	-0.007	-0.018	53.359	0.138	0.138	0.000	0.000	0.000	0.000
298	A	372	GLN	0	0.011	0.031	48.977	0.028	0.028	0.000	0.000	0.000	0.000
299	A	373	VAL	0	-0.002	0.000	48.791	0.064	0.064	0.000	0.000	0.000	0.000
300	A	374	THR	0	-0.052	-0.045	42.345	0.117	0.117	0.000	0.000	0.000	0.000
301	A	375	ARG	1	0.839	0.908	45.179	-6.637	-6.637	0.000	0.000	0.000	0.000
302	A	376	THR	0	-0.017	-0.028	40.766	0.106	0.106	0.000	0.000	0.000	0.000
303	A	377	ALA	0	0.008	0.011	40.381	0.210	0.210	0.000	0.000	0.000	0.000
304	A	378	ASP	-1	-0.808	-0.887	40.946	7.441	7.441	0.000	0.000	0.000	0.000
305	A	379	ASN	0	-0.084	-0.041	37.928	0.193	0.193	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.043	-0.022	41.585	-0.106	-0.106	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.035	-0.029	44.269	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	382	PHE	0	-0.031	-0.017	47.056	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.010	-0.008	50.744	0.052	0.052	0.000	0.000	0.000	0.000
310	A	384	ALA	0	-0.047	-0.018	53.388	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	385	THR	0	0.009	-0.011	55.454	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.883	0.936	59.056	-5.400	-5.400	0.000	0.000	0.000	0.000
313	A	387	ASP	-1	-0.766	-0.859	61.646	5.054	5.054	0.000	0.000	0.000	0.000
314	A	388	ALA	0	0.000	-0.011	64.965	0.003	0.003	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.866	-0.902	65.994	4.788	4.788	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.022	-0.007	64.025	0.023	0.023	0.000	0.000	0.000	0.000
317	A	391	LYS	1	0.771	0.864	61.167	-4.928	-4.928	0.000	0.000	0.000	0.000
318	A	392	LEU	0	-0.007	-0.011	54.836	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	393	GLU	-1	-0.815	-0.871	58.195	5.242	5.242	0.000	0.000	0.000	0.000
320	A	394	ILE	0	0.018	0.003	52.118	0.080	0.080	0.000	0.000	0.000	0.000
321	A	395	ASP	-1	-0.766	-0.825	51.533	6.306	6.306	0.000	0.000	0.000	0.000
322	A	396	GLY	0	0.059	0.030	55.135	0.015	0.015	0.000	0.000	0.000	0.000
323	A	397	LEU	0	-0.026	-0.012	53.460	-0.068	-0.068	0.000	0.000	0.000	0.000
324	A	398	LYS	1	0.764	0.853	57.978	-5.238	-5.238	0.000	0.000	0.000	0.000
325	A	399	VAL	0	0.010	-0.011	54.758	0.036	0.036	0.000	0.000	0.000	0.000
326	A	400	THR	0	0.013	0.011	58.005	-0.067	-0.067	0.000	0.000	0.000	0.000
327	A	401	VAL	0	0.010	-0.006	56.598	0.065	0.065	0.000	0.000	0.000	0.000
328	A	402	GLY	0	0.003	0.021	58.679	0.031	0.031	0.000	0.000	0.000	0.000
329	A	403	THR	0	-0.023	-0.027	61.387	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	404	GLY	0	0.028	0.004	59.305	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	405	ALA	0	-0.026	0.009	54.889	0.065	0.065	0.000	0.000	0.000	0.000
332	A	406	GLN	0	0.012	0.001	53.659	-0.100	-0.100	0.000	0.000	0.000	0.000
333	A	407	LYS	1	0.837	0.893	49.748	-6.400	-6.400	0.000	0.000	0.000	0.000
334	A	408	ASN	0	-0.028	-0.019	47.010	0.038	0.038	0.000	0.000	0.000	0.000
335	A	409	ASP	-1	-0.778	-0.855	47.702	6.478	6.478	0.000	0.000	0.000	0.000
336	A	410	SER	0	-0.018	-0.027	45.546	0.046	0.046	0.000	0.000	0.000	0.000
337	A	411	PHE	0	-0.019	-0.010	47.746	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	412	LEU	0	-0.018	0.000	43.142	0.114	0.114	0.000	0.000	0.000	0.000
339	A	413	LEU	0	-0.002	0.007	46.939	-0.097	-0.097	0.000	0.000	0.000	0.000
340	A	414	LYS	1	0.865	0.924	43.045	-7.359	-7.359	0.000	0.000	0.000	0.000
341	A	415	PRO	0	-0.025	0.001	48.652	-0.135	-0.135	0.000	0.000	0.000	0.000
342	A	416	VAL	0	0.053	0.010	49.281	-0.128	-0.128	0.000	0.000	0.000	0.000
343	A	417	SER	0	0.021	0.025	46.540	-0.066	-0.066	0.000	0.000	0.000	0.000
344	A	418	ASN	0	0.046	0.023	48.378	0.160	0.160	0.000	0.000	0.000	0.000
345	A	419	ALA	0	0.004	0.024	51.225	-0.100	-0.100	0.000	0.000	0.000	0.000
346	A	420	ILE	0	0.052	0.017	49.763	-0.135	-0.135	0.000	0.000	0.000	0.000
347	A	421	VAL	0	-0.019	0.000	51.423	-0.062	-0.062	0.000	0.000	0.000	0.000
348	A	422	ASP	-1	-0.866	-0.943	53.307	5.822	5.822	0.000	0.000	0.000	0.000
349	A	423	MET	0	-0.103	-0.021	56.184	-0.091	-0.091	0.000	0.000	0.000	0.000
350	A	424	ASN	0	-0.018	-0.018	57.904	0.116	0.116	0.000	0.000	0.000	0.000
351	A	425	VAL	0	0.028	0.026	61.090	-0.025	-0.025	0.000	0.000	0.000	0.000
352	A	426	LYS	1	0.786	0.883	64.308	-5.008	-5.008	0.000	0.000	0.000	0.000
353	A	427	VAL	0	-0.026	0.002	67.571	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	428	THR	0	0.016	0.002	68.316	0.014	0.014	0.000	0.000	0.000	0.000
355	A	429	ASN	0	-0.019	-0.021	70.467	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	430	GLU	-1	-0.819	-0.939	73.691	4.272	4.272	0.000	0.000	0.000	0.000
357	A	431	ALA	0	0.102	0.057	74.630	0.005	0.005	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.829	-0.902	74.722	4.348	4.348	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.019	-0.005	71.527	0.047	0.047	0.000	0.000	0.000	0.000
360	A	434	ALA	0	-0.009	-0.004	73.496	-0.071	-0.071	0.000	0.000	0.000	0.000
361	A	435	MET	0	-0.029	-0.001	73.724	0.056	0.056	0.000	0.000	0.000	0.000
362	A	436	ALA	0	0.017	0.033	75.808	0.008	0.008	0.000	0.000	0.000	0.000
363	A	437	SER	0	-0.108	-0.083	77.971	0.031	0.031	0.000	0.000	0.000	0.000
364	A	438	GLU	-1	-0.874	-0.968	79.074	3.961	3.961	0.000	0.000	0.000	0.000
365	A	439	SER	0	-0.034	-0.021	82.403	0.000	0.000	0.000	0.000	0.000	0.000
366	A	440	LYS	1	0.797	0.882	83.676	-3.985	-3.985	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.079	-0.029	85.642	-0.099	-0.099	0.000	0.000	0.000	0.000
368	A	450	SER	0	0.027	0.001	81.825	0.003	0.003	0.000	0.000	0.000	0.000
369	A	451	ASP	-1	-0.768	-0.858	80.152	4.144	4.144	0.000	0.000	0.000	0.000
370	A	452	ASN	0	0.026	0.004	76.779	0.002	0.002	0.000	0.000	0.000	0.000
371	A	453	ARG	1	0.884	0.928	75.849	-3.979	-3.979	0.000	0.000	0.000	0.000
372	A	454	ASN	0	-0.036	-0.017	72.957	0.064	0.064	0.000	0.000	0.000	0.000
373	A	455	GLY	0	0.063	0.018	72.206	0.077	0.077	0.000	0.000	0.000	0.000
374	A	456	GLN	0	-0.053	-0.035	70.811	0.047	0.047	0.000	0.000	0.000	0.000
375	A	457	ALA	0	-0.007	-0.002	70.501	0.071	0.071	0.000	0.000	0.000	0.000
376	A	458	LEU	0	-0.035	-0.026	67.958	0.085	0.085	0.000	0.000	0.000	0.000
377	A	459	LEU	0	-0.022	-0.011	66.270	0.104	0.104	0.000	0.000	0.000	0.000
378	A	460	ASP	-1	-0.835	-0.914	65.892	4.856	4.856	0.000	0.000	0.000	0.000
379	A	461	LEU	0	-0.053	-0.021	63.426	0.075	0.075	0.000	0.000	0.000	0.000
380	A	462	GLN	0	-0.020	-0.003	61.093	0.162	0.162	0.000	0.000	0.000	0.000
381	A	463	ASN	0	-0.065	-0.031	61.010	0.155	0.155	0.000	0.000	0.000	0.000
382	A	464	SER	0	0.011	0.014	62.172	0.011	0.011	0.000	0.000	0.000	0.000
383	A	465	ASN	0	0.001	0.002	58.262	0.084	0.084	0.000	0.000	0.000	0.000
384	A	466	VAL	0	-0.006	-0.019	58.663	0.040	0.040	0.000	0.000	0.000	0.000
385	A	467	VAL	0	-0.015	-0.005	53.139	0.031	0.031	0.000	0.000	0.000	0.000
386	A	468	GLY	0	-0.006	-0.001	53.780	0.120	0.120	0.000	0.000	0.000	0.000
387	A	469	GLY	0	-0.008	0.002	54.854	0.039	0.039	0.000	0.000	0.000	0.000
388	A	470	ASN	0	-0.056	-0.041	52.118	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.900	0.963	49.648	-6.445	-6.445	0.000	0.000	0.000	0.000
390	A	472	THR	0	0.036	0.009	55.151	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	473	PHE	0	0.024	-0.016	55.169	0.133	0.133	0.000	0.000	0.000	0.000
392	A	474	ASN	0	0.021	0.026	54.193	0.152	0.152	0.000	0.000	0.000	0.000
393	A	475	ASP	-1	-0.802	-0.875	52.714	6.094	6.094	0.000	0.000	0.000	0.000
394	A	476	ALA	0	-0.025	0.006	50.657	0.177	0.177	0.000	0.000	0.000	0.000
395	A	477	TYR	0	0.018	0.008	47.774	0.156	0.156	0.000	0.000	0.000	0.000
396	A	478	ALA	0	0.004	-0.003	48.139	0.167	0.167	0.000	0.000	0.000	0.000
397	A	479	THR	0	-0.017	-0.023	45.954	0.143	0.143	0.000	0.000	0.000	0.000
398	A	480	LEU	0	-0.008	0.008	43.323	0.196	0.196	0.000	0.000	0.000	0.000
399	A	481	VAL	0	0.002	-0.010	43.359	0.220	0.220	0.000	0.000	0.000	0.000
400	A	482	SER	0	-0.032	-0.012	42.743	0.220	0.220	0.000	0.000	0.000	0.000
401	A	483	ASP	-1	-0.881	-0.937	40.848	7.889	7.889	0.000	0.000	0.000	0.000
402	A	484	VAL	0	-0.039	-0.013	38.938	0.333	0.333	0.000	0.000	0.000	0.000
403	A	485	GLY	0	0.084	0.063	37.803	0.314	0.314	0.000	0.000	0.000	0.000
404	A	486	ASN	0	-0.062	-0.041	37.138	0.398	0.398	0.000	0.000	0.000	0.000
405	A	487	LYS	1	0.870	0.948	33.820	-8.662	-8.662	0.000	0.000	0.000	0.000
406	A	488	THR	0	0.032	-0.005	33.333	0.512	0.512	0.000	0.000	0.000	0.000
407	A	489	SER	0	-0.003	-0.005	32.501	0.443	0.443	0.000	0.000	0.000	0.000
408	A	490	THR	0	0.029	0.014	30.781	0.398	0.398	0.000	0.000	0.000	0.000
409	A	491	LEU	0	0.005	0.007	28.749	0.571	0.571	0.000	0.000	0.000	0.000
410	A	492	LYS	1	0.937	0.992	27.733	-10.224	-10.224	0.000	0.000	0.000	0.000
411	A	493	THR	0	-0.016	0.000	27.253	0.467	0.467	0.000	0.000	0.000	0.000
412	A	494	SER	0	-0.037	-0.020	25.333	0.564	0.564	0.000	0.000	0.000	0.000
413	A	495	SER	0	-0.024	-0.025	23.334	0.684	0.684	0.000	0.000	0.000	0.000
414	A	496	THR	0	-0.057	-0.042	22.337	0.684	0.684	0.000	0.000	0.000	0.000
415	A	497	THR	0	-0.029	-0.021	21.244	0.506	0.506	0.000	0.000	0.000	0.000
416	A	498	GLN	0	0.002	0.001	17.274	1.658	1.658	0.000	0.000	0.000	0.000
417	A	499	ALA	0	0.055	0.026	17.562	1.245	1.245	0.000	0.000	0.000	0.000
418	A	500	ASN	0	-0.040	-0.018	17.657	0.859	0.859	0.000	0.000	0.000	0.000
419	A	501	VAL	0	0.037	0.024	14.451	1.036	1.036	0.000	0.000	0.000	0.000
420	A	502	VAL	0	0.029	0.016	13.025	1.861	1.861	0.000	0.000	0.000	0.000
421	A	503	LYS	1	0.876	0.937	12.144	-14.401	-14.401	0.000	0.000	0.000	0.000
422	A	504	GLN	0	-0.049	-0.025	12.794	0.243	0.243	0.000	0.000	0.000	0.000
423	A	505	LEU	0	0.023	0.015	9.168	0.992	0.992	0.000	0.000	0.000	0.000
424	A	506	TYR	0	0.036	0.020	8.088	2.812	2.812	0.000	0.000	0.000	0.000
425	A	507	LYS	1	0.932	0.966	8.427	-18.110	-18.110	0.000	0.000	0.000	0.000
426	A	508	GLN	0	-0.028	-0.031	8.320	0.966	0.966	0.000	0.000	0.000	0.000
427	A	509	GLN	0	-0.060	-0.034	1.827	-31.343	-33.065	11.176	-5.132	-4.322	0.062
428	A	510	GLN	0	-0.056	-0.021	5.226	1.197	1.312	-0.001	0.000	-0.113	0.000
429	A	511	SER	0	-0.046	-0.012	6.363	-4.343	-4.343	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)