FMO DATABASE

FMODB ID: 2LL9R

Calculation Name: 4GKL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GKL

Chain ID: A

ChEMBL ID:

UniProt ID: B5ARZ9

Base Structure: X-ray

Registration Date: 2023-09-27

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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8491870.193722
FMO2-HF: Nuclear repulsion	8316299.740688
FMO2-HF: Total energy	-175570.453034
FMO2-MP2: Total energy	-176082.76975

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:1:MET)

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

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.
-7.5	-5.321	15.261	-6.393	-11.049	-0.012

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.056

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	3	LEU	0	0.057	0.027	2.708	-1.214	2.298	0.326	-1.406	-2.433	0.004
4	A	4	LYS	1	0.919	0.962	4.344	1.655	1.868	-0.001	-0.018	-0.194	0.000
5	A	5	ASN	0	-0.030	-0.023	5.291	0.095	0.095	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.037	0.009	2.486	-0.196	0.439	0.556	-0.160	-1.032	-0.001
7	A	7	ILE	0	-0.031	-0.018	6.384	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.015	0.006	7.810	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.005	-0.027	10.488	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.773	-0.867	13.164	-0.476	-0.476	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.004	-0.006	15.465	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.061	0.003	17.408	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.002	18.818	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.826	0.902	20.666	0.182	0.182	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	0.021	23.886	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.025	-0.012	18.750	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.041	0.044	23.816	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.016	0.011	25.918	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.850	-0.940	28.421	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.868	0.925	28.418	0.065	0.065	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.010	0.006	27.647	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.776	0.856	26.099	0.032	0.032	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.861	0.952	23.786	0.097	0.097	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.026	0.002	16.927	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.047	-0.011	20.418	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.034	-0.025	22.693	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.034	0.006	16.425	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.902	-0.952	17.600	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.934	18.287	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.762	-0.822	18.805	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	0.001	12.847	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.822	-0.899	15.406	0.211	0.211	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.740	0.825	17.915	0.076	0.076	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.016	-0.016	14.247	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.865	0.934	10.250	-0.740	-0.740	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.020	-0.001	14.619	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.091	-0.039	16.827	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.010	-0.016	14.414	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.028	-0.013	10.825	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.011	-0.024	6.938	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.020	0.016	5.807	-0.354	-0.354	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.008	7.610	0.112	0.112	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.038	-0.020	10.434	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.014	-0.005	12.065	0.101	0.101	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.006	0.009	14.986	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.019	-0.004	17.943	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.026	0.013	17.442	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.021	-0.003	19.684	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.027	0.003	23.173	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.017	0.018	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.022	0.012	28.519	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.071	-0.037	31.655	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.844	-0.916	35.224	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.055	0.021	35.853	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.724	0.869	31.939	0.116	0.116	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.821	0.920	31.076	0.184	0.184	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.038	0.016	33.366	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.012	-0.013	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.053	-0.025	30.427	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.027	0.012	30.697	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.052	0.025	27.307	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.008	0.002	22.869	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.013	-0.005	19.706	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.003	0.017	24.606	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.026	0.021	21.891	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.894	0.960	26.425	0.125	0.125	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.828	-0.939	26.474	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.055	0.009	21.530	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.018	0.011	21.542	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.853	-0.902	23.459	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.004	-0.011	20.342	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.807	-0.909	23.740	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.014	0.004	25.566	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.010	0.002	27.804	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.030	0.002	21.591	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.038	-0.027	24.062	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.005	-0.021	24.649	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.884	0.921	21.509	0.106	0.106	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.056	0.030	21.003	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.833	-0.873	21.882	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.023	0.017	14.247	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.856	0.919	16.702	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.819	0.910	17.202	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.025	-0.001	13.408	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.011	0.009	10.873	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.820	0.900	11.932	-0.221	-0.221	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.870	0.917	13.663	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.004	-0.004	10.307	0.056	0.056	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.024	0.005	7.615	0.268	0.268	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.888	-0.926	10.382	0.495	0.495	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.039	-0.015	12.719	0.087	0.087	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.091	-0.050	9.072	0.298	0.298	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.110	-0.039	7.124	0.139	0.139	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.010	-0.010	2.181	-4.746	-7.548	12.476	-4.401	-5.273	-0.013
95	A	95	VAL	0	0.006	-0.007	5.976	0.089	0.089	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.021	-0.007	5.943	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.002	0.007	9.765	0.187	0.187	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.760	-0.859	13.434	-0.631	-0.631	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.010	0.012	14.650	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.007	0.003	17.220	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.027	0.001	17.932	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.027	-0.021	21.802	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.855	0.934	24.353	0.324	0.324	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.004	0.016	26.011	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.006	-0.002	28.082	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.060	0.042	30.912	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.774	-0.901	33.915	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.039	-0.025	27.413	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.006	-0.019	29.141	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.031	-0.010	26.734	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.001	0.009	31.409	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.798	0.885	33.964	0.121	0.121	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.869	0.938	32.744	0.104	0.104	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.866	0.950	31.549	0.134	0.134	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.082	0.044	33.946	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.840	-0.935	34.908	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.019	-0.013	27.691	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.003	0.007	29.463	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.037	-0.014	31.837	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.830	0.903	34.523	0.145	0.145	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.797	-0.889	38.244	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.964	-0.987	41.479	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.068	-0.032	44.422	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.010	0.010	41.787	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.046	-0.049	40.585	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.053	-0.026	35.162	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.013	0.016	35.942	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.806	0.892	30.479	0.187	0.187	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.921	0.953	33.163	0.184	0.184	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.006	0.006	32.750	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.015	0.011	35.560	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.754	-0.873	33.051	-0.190	-0.190	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.061	-0.028	29.654	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.005	-0.006	33.295	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.817	-0.892	31.570	-0.171	-0.171	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.068	-0.043	28.368	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.013	0.014	31.039	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.831	-0.919	29.575	-0.235	-0.235	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.011	-0.013	25.627	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.832	-0.889	29.160	-0.187	-0.187	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.027	-0.047	23.060	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.093	-0.060	28.180	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.016	-0.018	30.191	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.044	0.009	28.328	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.831	-0.916	27.424	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.006	0.017	25.898	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.783	0.879	23.833	0.265	0.265	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.895	-0.955	22.589	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.011	0.007	22.953	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.022	-0.001	20.789	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.016	-0.004	17.929	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.030	-0.033	18.123	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.065	-0.001	18.390	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.006	-0.009	14.672	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.822	0.887	15.018	0.063	0.063	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.000	0.010	16.255	0.034	0.034	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.003	-0.021	15.161	0.042	0.042	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.014	-0.003	11.008	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.810	-0.891	13.233	0.050	0.050	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.887	-0.928	15.838	0.054	0.054	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.068	-0.055	15.508	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.794	-0.873	10.892	0.242	0.242	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.011	0.009	10.158	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.769	-0.863	4.689	-0.514	-0.442	-0.001	-0.001	-0.070	0.000
165	A	165	GLY	0	0.002	-0.002	5.410	-0.861	-0.861	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.037	-0.016	7.689	0.321	0.321	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.778	0.867	10.829	0.400	0.400	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.031	-0.004	13.215	0.093	0.093	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.781	-0.867	16.067	-0.426	-0.426	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.017	-0.021	17.641	0.029	0.029	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.001	0.019	20.403	0.030	0.030	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.054	0.023	23.718	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.032	-0.012	26.531	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.022	0.011	21.913	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.002	0.022	23.325	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.043	-0.002	17.871	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.794	-0.892	19.809	-0.359	-0.359	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.017	0.017	19.990	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.081	0.022	16.578	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.003	-0.004	15.632	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.009	0.017	17.110	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.035	0.020	15.880	0.038	0.038	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.750	0.833	7.957	1.612	1.612	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.937	0.961	13.577	0.281	0.281	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.061	-0.043	16.038	0.108	0.108	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.012	0.002	12.544	0.049	0.049	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.778	-0.858	8.740	-1.166	-1.166	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.087	-0.043	10.394	0.188	0.188	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.066	-0.012	12.571	0.084	0.084	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.825	0.883	6.630	0.324	0.324	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.794	0.885	3.754	2.115	2.470	0.003	-0.048	-0.311	0.000
192	A	192	LEU	0	-0.005	0.003	4.489	-1.155	-1.062	-0.001	-0.007	-0.085	0.000
193	A	193	ILE	0	-0.013	-0.022	2.228	-0.896	-0.856	1.904	-0.351	-1.593	-0.002
194	A	194	TRP	0	-0.013	0.007	5.326	0.623	0.684	-0.001	-0.001	-0.058	0.000
195	A	195	ILE	0	-0.017	-0.016	7.572	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.006	0.000	10.788	0.175	0.175	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.799	-0.862	14.607	-0.497	-0.497	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.001	-0.019	17.086	0.056	0.056	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.037	-0.046	18.665	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.828	-0.902	21.057	-0.474	-0.474	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.027	-0.026	19.294	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.015	-0.019	18.310	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.016	0.024	17.231	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.016	-0.028	12.480	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.087	-0.035	13.117	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.008	-0.004	13.379	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.011	0.004	11.585	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.761	-0.858	6.388	-3.218	-3.218	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.036	-0.024	5.886	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.000	0.002	10.178	0.146	0.146	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.059	-0.071	13.654	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.792	-0.883	16.062	-0.504	-0.504	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.019	-0.024	19.880	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.817	-0.880	22.972	-0.362	-0.362	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	-0.003	22.870	0.028	0.028	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.027	0.004	22.295	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.054	-0.014	24.043	0.023	0.023	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.775	0.871	27.025	0.276	0.276	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.033	-0.014	24.881	0.018	0.018	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.830	0.897	26.927	0.218	0.218	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.824	-0.906	29.245	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.066	-0.027	30.239	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.035	-0.015	28.029	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.845	-0.907	32.061	-0.156	-0.156	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.012	-0.002	34.890	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.789	0.889	33.753	0.167	0.167	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.023	0.014	33.717	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.008	-0.044	34.680	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.019	-0.002	28.998	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.795	0.859	29.809	0.151	0.151	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.768	-0.860	30.725	-0.227	-0.227	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.020	0.007	22.569	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.029	-0.027	25.602	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.773	-0.856	26.492	-0.201	-0.201	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.042	0.038	23.283	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.004	-0.013	20.689	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.703	0.820	22.524	0.171	0.171	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.010	0.006	24.806	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.113	0.044	19.184	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.808	-0.873	18.591	-0.530	-0.530	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.036	-0.017	20.415	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.035	0.004	21.613	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.002	0.010	17.339	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.037	0.018	15.156	0.026	0.026	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.974	0.965	14.045	0.522	0.522	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.026	-0.006	11.338	0.033	0.033	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.082	-0.032	10.928	-0.273	-0.273	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.017	0.008	8.144	0.041	0.041	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.822	0.929	11.568	0.697	0.697	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.019	0.010	11.767	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.772	0.879	13.075	0.627	0.627	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.022	0.007	15.608	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.005	-0.003	18.127	0.018	0.018	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.762	-0.867	20.790	-0.175	-0.175	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.034	-0.005	18.777	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.823	0.883	18.813	0.424	0.424	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.866	-0.919	21.976	-0.291	-0.291	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.026	0.008	23.767	0.028	0.028	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.029	0.002	25.539	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.787	0.871	23.044	0.168	0.168	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.026	0.005	24.064	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.018	-0.005	26.754	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.757	0.854	28.951	0.156	0.156	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.002	0.004	29.281	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.020	0.013	28.786	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.022	0.012	32.160	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.849	0.879	30.439	0.049	0.049	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.814	-0.925	30.639	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.024	-0.027	30.864	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.013	0.002	25.431	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	MET	0	0.023	0.012	26.239	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.002	-0.005	25.791	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	TRP	0	0.054	0.023	24.618	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.006	0.009	21.061	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.018	0.000	20.872	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.010	0.012	20.694	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.051	-0.005	16.362	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.060	0.026	15.190	-0.043	-0.043	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.065	-0.025	16.443	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.026	0.026	17.646	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.863	0.890	15.215	0.437	0.437	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.031	0.017	13.334	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.017	0.007	8.086	0.056	0.056	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.015	-0.003	10.966	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.005	-0.003	11.768	-0.058	-0.058	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.026	-0.027	14.075	0.064	0.064	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.023	-0.008	16.415	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.016	0.019	18.567	0.044	0.044	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.076	0.026	20.196	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	GLN	0	-0.017	-0.001	19.066	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.738	-0.835	20.293	-0.118	-0.118	0.000	0.000	0.000	0.000
292	A	292	TYR	0	-0.017	0.000	22.376	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.042	-0.028	25.571	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.023	0.019	26.139	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.869	0.918	27.924	0.088	0.088	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.852	-0.890	30.144	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.797	-0.888	28.389	-0.162	-0.162	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.006	0.007	22.748	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.782	-0.861	27.498	-0.139	-0.139	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.001	-0.016	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.017	-0.020	27.995	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.035	-0.028	31.033	0.011	0.011	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.847	-0.930	31.060	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.017	-0.032	26.797	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.075	-0.059	27.753	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.002	0.034	22.875	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.001	-0.002	27.240	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.058	-0.011	22.076	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	PRO	0	0.011	0.001	24.268	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.016	0.006	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.894	-0.959	27.317	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.825	-0.887	24.945	0.040	0.040	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.002	-0.012	27.709	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.801	-0.892	27.691	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.021	0.012	24.832	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.029	0.037	21.308	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.002	-0.009	22.752	0.015	0.015	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.025	0.000	22.979	0.013	0.013	0.000	0.000	0.000	0.000
319	A	319	HIS	0	-0.002	-0.012	18.949	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.850	0.909	18.961	-0.053	-0.053	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.785	0.886	19.145	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.021	-0.022	19.236	0.026	0.026	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.023	0.033	14.984	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	HIS	0	0.037	0.013	14.909	0.088	0.088	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.019	0.008	16.381	0.060	0.060	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.836	0.897	11.696	0.321	0.321	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.026	0.020	10.139	0.121	0.121	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.823	0.906	12.426	-0.539	-0.539	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.019	0.009	14.287	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.021	-0.003	9.648	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.034	-0.014	12.628	-0.092	-0.092	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.033	0.014	13.337	-0.050	-0.050	0.000	0.000	0.000	0.000
333	A	333	SER	0	0.055	0.023	8.396	-0.070	-0.070	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.073	-0.030	8.252	-0.129	-0.129	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.042	0.047	11.532	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.872	-0.903	14.707	-0.318	-0.318	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.015	0.006	17.565	0.045	0.045	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.009	0.010	19.780	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.058	0.019	21.957	0.027	0.027	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.024	-0.001	25.462	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.920	0.948	28.802	0.131	0.131	0.000	0.000	0.000	0.000
342	A	342	ASN	0	0.006	-0.023	31.535	0.013	0.013	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.762	-0.859	34.740	-0.074	-0.074	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.020	0.002	36.455	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.032	0.023	34.024	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.766	-0.853	33.857	-0.143	-0.143	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.764	0.845	35.209	0.082	0.082	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.040	-0.016	32.025	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.008	0.010	25.635	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.008	0.007	28.001	0.016	0.016	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.031	-0.039	21.144	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.011	0.000	24.089	0.021	0.021	0.000	0.000	0.000	0.000
353	A	353	TRP	0	-0.038	-0.003	14.631	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.844	0.887	19.629	0.180	0.180	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.012	-0.007	13.953	-0.081	-0.081	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.021	0.007	18.616	0.038	0.038	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.050	0.010	20.982	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.870	0.950	19.337	-0.096	-0.096	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.036	0.000	21.497	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.003	-0.009	19.037	0.025	0.025	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.024	0.010	23.003	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.039	-0.007	22.342	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.002	-0.021	25.673	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.010	0.010	24.423	0.010	0.010	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.007	-0.021	29.171	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.083	0.052	29.615	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.057	0.036	31.588	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.037	0.012	33.212	0.006	0.006	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.806	-0.866	36.155	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.008	-0.002	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.011	0.023	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.056	-0.049	39.348	0.005	0.005	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.035	0.019	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.119	-0.076	37.477	0.007	0.007	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.027	0.015	30.707	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.802	-0.881	33.473	-0.092	-0.092	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.009	-0.017	29.460	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	378	SER	0	-0.004	-0.038	32.974	0.007	0.007	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.022	0.006	30.853	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.005	0.001	27.840	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	TRP	0	0.001	-0.003	27.530	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.863	-0.941	33.307	-0.039	-0.039	0.000	0.000	0.000	0.000
383	A	383	ASN	0	0.013	-0.021	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.002	0.015	33.546	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	CYS	0	-0.040	-0.027	36.959	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	ILE	0	-0.016	0.009	30.392	0.006	0.006	0.000	0.000	0.000	0.000
387	A	387	HIS	0	0.032	-0.003	32.608	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.059	-0.037	28.641	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.890	0.936	27.521	-0.072	-0.072	0.000	0.000	0.000	0.000
390	A	390	ASN	0	0.029	0.019	27.270	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.003	-0.013	21.973	0.007	0.007	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.022	-0.005	25.326	0.008	0.008	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.005	-0.028	26.528	0.009	0.009	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.849	-0.890	27.905	0.079	0.079	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.798	-0.878	30.014	0.011	0.011	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.062	-0.030	31.509	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.012	0.002	32.064	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.943	0.987	33.106	0.009	0.009	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.001	-0.005	32.529	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	400	SER	0	0.031	0.012	35.820	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.046	-0.011	34.323	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.900	0.954	37.727	0.035	0.035	0.000	0.000	0.000	0.000
403	A	403	ASN	0	0.034	0.018	40.113	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.010	0.015	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.906	0.958	36.399	0.073	0.073	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.014	0.016	34.689	0.007	0.007	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.814	0.916	36.536	0.052	0.052	0.000	0.000	0.000	0.000
408	A	408	ILE	0	0.026	0.014	33.211	0.007	0.007	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.850	0.919	37.397	0.037	0.037	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.050	0.028	33.507	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	GLY	0	0.053	0.005	35.418	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.863	0.953	35.445	0.051	0.051	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.834	-0.900	31.858	-0.025	-0.025	0.000	0.000	0.000	0.000
414	A	414	PRO	0	-0.060	-0.015	27.109	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.015	-0.009	29.045	0.013	0.013	0.000	0.000	0.000	0.000
416	A	416	ILE	0	0.028	-0.003	22.701	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.015	0.015	25.823	0.019	0.019	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.008	0.011	23.443	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.014	-0.025	24.739	0.008	0.008	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.006	-0.011	24.465	0.004	0.004	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.016	0.011	26.239	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	422	TYR	0	0.036	0.026	27.240	0.010	0.010	0.000	0.000	0.000	0.000

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