FMO DATABASE

FMODB ID: RY958

Calculation Name: 4JGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q61193

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6128385.636114
FMO2-HF: Nuclear repulsion	5974548.087035
FMO2-HF: Total energy	-153837.549079
FMO2-MP2: Total energy	-154290.327921

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:50:GLU)

Summations of interaction energy for fragment #1(A:50:GLU)

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.
-8.629	-6.04	0.213	-0.9	-1.902	0.001

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.984

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	52	GLU	-1	-0.957	-0.989	3.817	22.685	24.046	-0.010	-0.521	-0.830	0.003
4	A	53	ALA	0	-0.065	-0.043	6.243	-0.787	-0.787	0.000	0.000	0.000	0.000
5	A	54	SER	0	-0.022	-0.013	9.323	-1.821	-1.821	0.000	0.000	0.000	0.000
6	A	55	VAL	0	0.046	0.030	10.232	0.938	0.938	0.000	0.000	0.000	0.000
7	A	56	SER	0	-0.042	-0.008	12.603	-1.176	-1.176	0.000	0.000	0.000	0.000
8	A	57	VAL	0	-0.018	-0.026	15.923	0.447	0.447	0.000	0.000	0.000	0.000
9	A	58	TRP	0	-0.088	-0.049	17.799	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	59	ASP	-1	-0.821	-0.905	21.599	12.213	12.213	0.000	0.000	0.000	0.000
11	A	60	GLU	-1	-0.909	-0.953	23.426	11.362	11.362	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.865	-0.920	26.355	9.678	9.678	0.000	0.000	0.000	0.000
13	A	62	GLU	-1	-0.925	-0.966	27.963	10.102	10.102	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.957	-0.982	31.319	7.909	7.909	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.049	0.028	33.815	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	65	ALA	0	-0.062	-0.046	29.411	0.066	0.066	0.000	0.000	0.000	0.000
17	A	66	THR	0	0.018	0.014	26.912	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	67	PHE	0	-0.025	-0.037	23.503	0.415	0.415	0.000	0.000	0.000	0.000
19	A	68	THR	0	0.004	0.000	19.332	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	69	VAL	0	-0.038	-0.012	17.914	0.592	0.592	0.000	0.000	0.000	0.000
21	A	70	THR	0	-0.069	-0.037	13.007	0.254	0.254	0.000	0.000	0.000	0.000
22	A	71	SER	0	0.004	-0.011	13.261	0.592	0.592	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.943	0.973	8.411	-21.793	-21.793	0.000	0.000	0.000	0.000
24	A	73	GLN	0	-0.022	-0.018	8.391	-0.603	-0.603	0.000	0.000	0.000	0.000
25	A	74	TYR	0	0.032	0.015	3.096	-1.651	-0.870	0.221	-0.256	-0.747	-0.001
26	A	75	ARG	1	0.962	0.973	4.502	-31.671	-31.507	-0.001	-0.012	-0.150	0.000
27	A	76	PRO	0	-0.013	0.004	3.686	2.901	3.184	0.003	-0.111	-0.175	-0.001
28	A	77	LEU	0	-0.010	-0.003	4.907	1.197	1.197	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.863	-0.931	5.806	20.918	20.918	0.000	0.000	0.000	0.000
30	A	79	PRO	0	-0.009	-0.025	8.922	-0.749	-0.749	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.034	-0.017	9.804	-1.157	-1.157	0.000	0.000	0.000	0.000
32	A	81	ALA	0	-0.025	0.012	10.277	-1.278	-1.278	0.000	0.000	0.000	0.000
33	A	82	PRO	0	-0.014	-0.011	11.713	0.179	0.179	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.007	-0.017	9.623	1.031	1.031	0.000	0.000	0.000	0.000
35	A	84	PRO	0	0.005	0.021	6.276	-1.086	-1.086	0.000	0.000	0.000	0.000
36	A	85	PRO	0	0.017	0.012	9.558	-0.380	-0.380	0.000	0.000	0.000	0.000
37	A	86	PRO	0	0.013	0.017	9.876	1.469	1.469	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.927	0.966	5.882	-31.587	-31.587	0.000	0.000	0.000	0.000
39	A	88	SER	0	-0.011	-0.013	10.254	0.010	0.010	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.065	-0.036	13.461	0.740	0.740	0.000	0.000	0.000	0.000
41	A	90	ARG	1	0.905	0.966	15.805	-11.479	-11.479	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.902	0.953	13.879	-17.404	-17.404	0.000	0.000	0.000	0.000
43	A	92	LEU	0	0.009	0.028	21.048	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.933	0.975	21.380	-12.183	-12.183	0.000	0.000	0.000	0.000
45	A	94	ALA	0	0.014	-0.003	25.872	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	95	GLY	0	0.032	0.023	29.640	0.088	0.088	0.000	0.000	0.000	0.000
47	A	96	THR	0	0.062	0.041	32.239	0.031	0.031	0.000	0.000	0.000	0.000
48	A	97	LEU	0	0.047	0.018	34.198	0.261	0.261	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.874	-0.949	35.328	7.888	7.888	0.000	0.000	0.000	0.000
50	A	99	ALA	0	-0.035	-0.015	32.295	0.118	0.118	0.000	0.000	0.000	0.000
51	A	100	LEU	0	-0.049	-0.025	29.879	0.364	0.364	0.000	0.000	0.000	0.000
52	A	101	VAL	0	0.054	0.025	30.539	0.345	0.345	0.000	0.000	0.000	0.000
53	A	102	ARG	1	0.915	0.965	32.023	-8.379	-8.379	0.000	0.000	0.000	0.000
54	A	103	HIS	1	0.846	0.932	23.554	-11.389	-11.389	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.020	0.001	27.208	0.409	0.409	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.024	-0.011	28.479	0.190	0.190	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.870	-0.925	26.031	10.749	10.749	0.000	0.000	0.000	0.000
58	A	107	ALA	0	0.004	-0.012	26.102	0.329	0.329	0.000	0.000	0.000	0.000
59	A	108	ARG	1	0.919	0.959	21.966	-11.046	-11.046	0.000	0.000	0.000	0.000
60	A	109	THR	0	-0.005	-0.021	21.005	0.786	0.786	0.000	0.000	0.000	0.000
61	A	110	ALA	0	0.021	0.016	20.987	0.481	0.481	0.000	0.000	0.000	0.000
62	A	111	GLY	0	-0.017	-0.003	17.528	0.658	0.658	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.022	-0.007	16.266	0.951	0.951	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.782	-0.892	17.945	13.645	13.645	0.000	0.000	0.000	0.000
65	A	114	MET	0	0.047	0.020	14.335	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	115	MET	0	-0.047	-0.004	18.850	-0.439	-0.439	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.036	0.017	21.009	-0.455	-0.455	0.000	0.000	0.000	0.000
68	A	117	THR	0	0.080	0.026	23.913	-0.344	-0.344	0.000	0.000	0.000	0.000
69	A	118	PRO	0	-0.004	0.010	22.821	-0.430	-0.430	0.000	0.000	0.000	0.000
70	A	119	ALA	0	0.032	0.014	24.560	-0.333	-0.333	0.000	0.000	0.000	0.000
71	A	120	LEU	0	0.006	0.013	26.416	-0.403	-0.403	0.000	0.000	0.000	0.000
72	A	121	LEU	0	-0.007	-0.011	29.088	-0.328	-0.328	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.008	0.014	28.748	-0.272	-0.272	0.000	0.000	0.000	0.000
74	A	123	THR	0	-0.020	-0.042	29.210	-0.309	-0.309	0.000	0.000	0.000	0.000
75	A	124	HIS	0	0.014	0.022	31.907	-0.521	-0.521	0.000	0.000	0.000	0.000
76	A	125	ARG	1	0.897	0.954	34.417	-8.141	-8.141	0.000	0.000	0.000	0.000
77	A	126	ALA	0	-0.015	0.003	34.856	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	127	PHE	0	-0.005	-0.005	32.440	-0.069	-0.069	0.000	0.000	0.000	0.000
79	A	128	THR	0	0.002	0.016	36.533	-0.193	-0.193	0.000	0.000	0.000	0.000
80	A	129	SER	0	0.025	0.003	39.269	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	130	THR	0	0.035	0.004	38.345	0.042	0.042	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.032	0.012	40.052	0.077	0.077	0.000	0.000	0.000	0.000
83	A	132	ALA	0	-0.011	0.002	41.172	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.010	0.005	33.933	0.026	0.026	0.000	0.000	0.000	0.000
85	A	134	PHE	0	0.014	-0.009	37.965	0.078	0.078	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.015	-0.009	39.589	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	136	LEU	0	0.056	0.035	38.212	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	137	VAL	0	-0.036	-0.012	34.983	0.108	0.108	0.000	0.000	0.000	0.000
89	A	138	ALA	0	-0.018	-0.021	37.594	0.020	0.020	0.000	0.000	0.000	0.000
90	A	139	ASP	-1	-0.813	-0.894	40.761	7.007	7.007	0.000	0.000	0.000	0.000
91	A	140	ARG	1	0.885	0.943	33.649	-8.468	-8.468	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.026	-0.026	36.207	0.062	0.062	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.840	-0.917	39.233	6.737	6.737	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.083	-0.026	40.526	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.037	-0.044	35.350	0.080	0.080	0.000	0.000	0.000	0.000
96	A	145	GLU	-1	-0.821	-0.909	40.082	6.792	6.792	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.060	-0.026	42.918	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.053	-0.006	36.557	0.017	0.017	0.000	0.000	0.000	0.000
99	A	148	PRO	0	0.027	0.016	37.711	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	149	PRO	0	0.068	0.016	38.333	0.190	0.190	0.000	0.000	0.000	0.000
101	A	150	GLY	0	0.011	0.017	35.612	0.123	0.123	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.965	-1.001	33.401	8.635	8.635	0.000	0.000	0.000	0.000
103	A	152	LEU	0	0.019	0.015	34.536	0.207	0.207	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.908	-0.934	35.311	8.451	8.451	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.947	0.978	28.662	-9.323	-9.323	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.001	-0.001	31.486	0.321	0.321	0.000	0.000	0.000	0.000
107	A	156	THR	0	0.015	-0.006	32.830	0.034	0.034	0.000	0.000	0.000	0.000
108	A	157	GLY	0	0.015	0.017	32.222	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.054	-0.023	28.035	0.225	0.225	0.000	0.000	0.000	0.000
110	A	159	ALA	0	0.030	0.016	30.330	0.141	0.141	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.019	-0.008	33.355	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	161	SER	0	-0.010	-0.004	27.590	0.043	0.043	0.000	0.000	0.000	0.000
113	A	162	VAL	0	0.009	0.001	28.716	0.185	0.185	0.000	0.000	0.000	0.000
114	A	163	LEU	0	0.007	-0.005	30.682	0.016	0.016	0.000	0.000	0.000	0.000
115	A	164	SER	0	-0.040	-0.016	31.977	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.004	-0.002	27.410	0.112	0.112	0.000	0.000	0.000	0.000
117	A	166	TRP	0	-0.070	-0.038	30.612	0.028	0.028	0.000	0.000	0.000	0.000
118	A	167	LEU	0	-0.023	-0.005	32.863	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	168	ALA	0	-0.040	-0.024	31.700	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	169	SER	0	-0.080	-0.040	29.551	0.189	0.189	0.000	0.000	0.000	0.000
121	A	170	HIS	0	-0.010	-0.010	30.253	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	171	PRO	0	0.032	0.027	34.852	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	172	GLU	-1	-0.959	-1.003	37.749	8.197	8.197	0.000	0.000	0.000	0.000
124	A	173	ASP	-1	-0.870	-0.926	36.375	8.425	8.425	0.000	0.000	0.000	0.000
125	A	174	PHE	0	-0.047	-0.023	36.710	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	175	GLY	0	0.054	0.012	41.884	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	176	SER	0	-0.023	-0.018	45.641	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.923	-0.969	46.096	6.734	6.734	0.000	0.000	0.000	0.000
129	A	178	VAL	0	-0.031	-0.001	42.224	0.003	0.003	0.000	0.000	0.000	0.000
130	A	179	LYS	1	0.861	0.914	45.510	-6.207	-6.207	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.022	0.002	48.303	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	181	GLN	0	0.025	0.000	43.183	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.002	0.017	43.727	0.118	0.118	0.000	0.000	0.000	0.000
134	A	183	ASP	-1	-0.812	-0.882	45.016	6.340	6.340	0.000	0.000	0.000	0.000
135	A	184	ARG	1	0.818	0.912	44.579	-6.900	-6.900	0.000	0.000	0.000	0.000
136	A	185	LEU	0	-0.006	0.013	39.365	0.059	0.059	0.000	0.000	0.000	0.000
137	A	186	GLU	-1	-0.870	-0.960	43.297	6.646	6.646	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.045	-0.027	45.122	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	188	PHE	0	0.039	0.023	39.433	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	189	LEU	0	0.003	0.002	39.482	0.039	0.039	0.000	0.000	0.000	0.000
141	A	190	LEU	0	-0.032	-0.017	43.405	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	191	ARG	1	0.813	0.917	46.304	-6.596	-6.596	0.000	0.000	0.000	0.000
143	A	192	THR	0	-0.024	-0.022	42.379	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.040	0.003	44.069	0.024	0.024	0.000	0.000	0.000	0.000
145	A	194	TYR	0	-0.041	-0.024	34.699	0.127	0.127	0.000	0.000	0.000	0.000
146	A	204	SER	0	0.047	0.013	37.093	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.050	0.018	38.582	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	206	ASP	-1	-0.852	-0.933	38.601	7.757	7.757	0.000	0.000	0.000	0.000
149	A	207	LEU	0	-0.032	0.001	36.085	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	208	ILE	0	0.048	0.026	39.118	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	209	ARG	1	0.879	0.931	41.429	-7.582	-7.582	0.000	0.000	0.000	0.000
152	A	210	ASN	0	-0.024	-0.023	38.724	-0.199	-0.199	0.000	0.000	0.000	0.000
153	A	211	LEU	0	0.007	0.003	38.994	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	212	ARG	1	0.826	0.925	42.426	-6.732	-6.732	0.000	0.000	0.000	0.000
155	A	213	ALA	0	-0.047	-0.011	44.335	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	214	ARG	1	0.931	0.994	41.143	-7.782	-7.782	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.965	-0.990	63.468	4.887	4.887	0.000	0.000	0.000	0.000
158	A	232	SER	0	-0.048	-0.016	63.828	0.002	0.002	0.000	0.000	0.000	0.000
159	A	233	PRO	0	-0.012	-0.012	61.118	0.063	0.063	0.000	0.000	0.000	0.000
160	A	234	ALA	0	0.007	0.010	57.624	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	235	ASP	-1	-0.839	-0.901	59.580	5.340	5.340	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.035	0.024	56.344	0.099	0.099	0.000	0.000	0.000	0.000
163	A	237	THR	0	-0.109	-0.095	55.665	0.111	0.111	0.000	0.000	0.000	0.000
164	A	238	ASP	-1	-0.823	-0.918	57.301	5.485	5.485	0.000	0.000	0.000	0.000
165	A	239	VAL	0	-0.028	-0.008	50.831	0.062	0.062	0.000	0.000	0.000	0.000
166	A	240	LEU	0	-0.078	-0.059	52.746	0.116	0.116	0.000	0.000	0.000	0.000
167	A	241	VAL	0	-0.009	0.012	55.027	0.007	0.007	0.000	0.000	0.000	0.000
168	A	242	PHE	0	0.034	0.036	51.247	0.034	0.034	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.033	0.026	48.777	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	244	ALA	0	-0.018	-0.025	46.305	0.040	0.040	0.000	0.000	0.000	0.000
171	A	245	ASP	-1	-0.804	-0.902	43.213	7.204	7.204	0.000	0.000	0.000	0.000
172	A	246	HIS	0	0.014	0.007	43.664	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	247	LEU	0	-0.020	-0.011	45.810	0.044	0.044	0.000	0.000	0.000	0.000
174	A	248	ALA	0	0.012	0.011	41.174	0.051	0.051	0.000	0.000	0.000	0.000
175	A	249	GLU	-1	-0.899	-0.945	40.876	7.750	7.750	0.000	0.000	0.000	0.000
176	A	250	GLN	0	0.005	0.020	42.071	0.016	0.016	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.020	-0.017	42.948	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	252	THR	0	0.006	-0.021	37.079	0.147	0.147	0.000	0.000	0.000	0.000
179	A	253	LEU	0	-0.032	0.003	39.231	0.172	0.172	0.000	0.000	0.000	0.000
180	A	254	LEU	0	-0.007	0.002	41.134	0.051	0.051	0.000	0.000	0.000	0.000
181	A	255	ASP	-1	-0.824	-0.890	38.536	7.973	7.973	0.000	0.000	0.000	0.000
182	A	256	ALA	0	-0.004	-0.015	36.423	0.181	0.181	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.914	-0.958	36.798	7.654	7.654	0.000	0.000	0.000	0.000
184	A	258	LEU	0	-0.036	-0.016	39.146	0.007	0.007	0.000	0.000	0.000	0.000
185	A	259	PHE	0	-0.029	-0.023	30.132	0.153	0.153	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.031	-0.029	32.922	0.287	0.287	0.000	0.000	0.000	0.000
187	A	261	ASN	0	-0.042	-0.010	35.391	0.112	0.112	0.000	0.000	0.000	0.000
188	A	262	LEU	0	-0.058	-0.015	33.414	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	263	ILE	0	0.060	0.025	34.803	0.255	0.255	0.000	0.000	0.000	0.000
190	A	264	PRO	0	0.012	-0.010	30.787	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	265	SER	0	0.050	0.024	32.942	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	266	GLN	0	0.049	0.037	33.988	-0.186	-0.186	0.000	0.000	0.000	0.000
193	A	267	CYS	0	-0.031	-0.014	33.506	-0.186	-0.186	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.016	0.005	31.098	0.095	0.095	0.000	0.000	0.000	0.000
195	A	269	GLY	0	0.027	0.018	34.554	-0.256	-0.256	0.000	0.000	0.000	0.000
196	A	270	GLY	0	0.044	0.030	36.249	-0.200	-0.200	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.088	-0.039	36.884	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	272	TRP	0	-0.023	-0.021	38.499	-0.372	-0.372	0.000	0.000	0.000	0.000
199	A	283	LEU	0	0.036	0.005	43.855	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	284	CYS	0	0.011	0.015	40.909	0.190	0.190	0.000	0.000	0.000	0.000
201	A	285	PRO	0	-0.021	-0.018	42.572	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	286	SER	0	0.028	0.002	39.012	0.015	0.015	0.000	0.000	0.000	0.000
203	A	287	VAL	0	0.070	0.044	37.598	0.080	0.080	0.000	0.000	0.000	0.000
204	A	288	ARG	1	0.958	0.976	40.092	-6.870	-6.870	0.000	0.000	0.000	0.000
205	A	289	ALA	0	-0.013	0.009	43.016	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	290	THR	0	0.062	0.035	37.845	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	291	VAL	0	-0.028	-0.016	40.977	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	292	THR	0	-0.043	-0.043	42.801	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	293	GLN	0	0.038	0.023	43.395	-0.258	-0.258	0.000	0.000	0.000	0.000
210	A	294	PHE	0	0.013	0.012	40.329	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	295	ASN	0	0.021	-0.012	43.450	0.013	0.013	0.000	0.000	0.000	0.000
212	A	296	LYS	1	0.930	0.980	46.742	-6.609	-6.609	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.012	0.025	44.195	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	298	ALA	0	0.019	0.007	45.634	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	299	GLY	0	0.006	-0.007	47.358	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	300	ALA	0	0.006	-0.003	49.888	-0.153	-0.153	0.000	0.000	0.000	0.000
217	A	301	VAL	0	-0.013	0.005	47.264	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	302	VAL	0	0.004	-0.008	50.563	-0.123	-0.123	0.000	0.000	0.000	0.000
219	A	303	SER	0	-0.044	-0.028	52.837	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	304	SER	0	0.006	0.023	53.093	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	305	VAL	0	0.020	0.015	52.315	-0.110	-0.110	0.000	0.000	0.000	0.000
222	A	306	LEU	0	-0.034	-0.026	55.495	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	307	GLY	0	0.007	0.009	58.157	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	308	ALA	0	-0.048	-0.018	59.266	-0.120	-0.120	0.000	0.000	0.000	0.000
225	A	309	THR	0	0.042	0.014	59.334	0.118	0.118	0.000	0.000	0.000	0.000
226	A	310	SER	0	0.007	0.002	59.223	-0.148	-0.148	0.000	0.000	0.000	0.000
227	A	311	ILE	0	-0.012	0.001	61.089	0.020	0.020	0.000	0.000	0.000	0.000
228	A	312	GLY	0	0.003	0.006	63.858	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	313	GLU	-1	-0.927	-0.960	61.377	5.303	5.303	0.000	0.000	0.000	0.000
230	A	314	GLY	0	-0.032	-0.009	61.768	0.054	0.054	0.000	0.000	0.000	0.000
231	A	315	PRO	0	-0.007	-0.033	62.315	0.025	0.025	0.000	0.000	0.000	0.000
232	A	316	ARG	1	0.845	0.891	63.358	-4.733	-4.733	0.000	0.000	0.000	0.000
233	A	317	GLU	-1	-0.792	-0.861	65.356	4.839	4.839	0.000	0.000	0.000	0.000
234	A	318	VAL	0	0.015	0.003	61.793	0.085	0.085	0.000	0.000	0.000	0.000
235	A	319	THR	0	-0.023	0.000	64.351	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	320	VAL	0	0.028	0.006	63.432	0.095	0.095	0.000	0.000	0.000	0.000
237	A	321	ARG	1	0.963	0.995	62.409	-5.239	-5.239	0.000	0.000	0.000	0.000
238	A	322	PRO	0	-0.029	-0.008	64.568	0.044	0.044	0.000	0.000	0.000	0.000
239	A	323	LEU	0	0.019	0.002	59.849	0.038	0.038	0.000	0.000	0.000	0.000
240	A	324	ARG	1	0.951	0.974	63.811	-4.928	-4.928	0.000	0.000	0.000	0.000
241	A	325	PRO	0	0.079	0.026	60.930	0.066	0.066	0.000	0.000	0.000	0.000
242	A	326	PRO	0	0.052	0.023	59.541	0.081	0.081	0.000	0.000	0.000	0.000
243	A	327	GLN	0	-0.033	-0.021	59.221	0.037	0.037	0.000	0.000	0.000	0.000
244	A	328	ARG	1	0.933	0.973	57.076	-5.339	-5.339	0.000	0.000	0.000	0.000
245	A	329	ALA	0	0.049	0.029	55.365	0.112	0.112	0.000	0.000	0.000	0.000
246	A	330	ARG	1	0.905	0.965	54.111	-5.699	-5.699	0.000	0.000	0.000	0.000
247	A	331	LEU	0	0.013	0.015	53.791	0.105	0.105	0.000	0.000	0.000	0.000
248	A	332	LEU	0	0.002	0.007	51.509	0.131	0.131	0.000	0.000	0.000	0.000
249	A	333	GLU	-1	-0.834	-0.946	49.784	6.229	6.229	0.000	0.000	0.000	0.000
250	A	334	LYS	1	0.782	0.892	48.955	-6.193	-6.193	0.000	0.000	0.000	0.000
251	A	335	TRP	0	0.059	0.000	47.271	0.211	0.211	0.000	0.000	0.000	0.000
252	A	336	ILE	0	-0.017	0.001	44.732	0.196	0.196	0.000	0.000	0.000	0.000
253	A	337	ARG	1	0.927	0.970	44.040	-6.886	-6.886	0.000	0.000	0.000	0.000
254	A	338	VAL	0	0.034	0.018	43.772	0.156	0.156	0.000	0.000	0.000	0.000
255	A	339	ALA	0	0.016	0.007	41.676	0.180	0.180	0.000	0.000	0.000	0.000
256	A	340	GLU	-1	-0.851	-0.940	39.015	8.659	8.659	0.000	0.000	0.000	0.000
257	A	341	GLU	-1	-0.922	-0.978	38.961	8.008	8.008	0.000	0.000	0.000	0.000
258	A	342	CYS	0	-0.055	-0.011	38.894	0.125	0.125	0.000	0.000	0.000	0.000
259	A	343	ARG	1	0.848	0.931	34.159	-8.796	-8.796	0.000	0.000	0.000	0.000
260	A	344	LEU	0	-0.053	-0.016	34.206	0.390	0.390	0.000	0.000	0.000	0.000
261	A	345	LEU	0	0.026	0.030	34.399	0.257	0.257	0.000	0.000	0.000	0.000
262	A	346	ARG	1	0.827	0.942	25.935	-11.446	-11.446	0.000	0.000	0.000	0.000
263	A	347	ASN	0	0.035	0.006	32.863	0.317	0.317	0.000	0.000	0.000	0.000
264	A	348	PHE	0	0.007	-0.029	30.238	-0.216	-0.216	0.000	0.000	0.000	0.000
265	A	349	SER	0	0.007	0.011	35.037	-0.151	-0.151	0.000	0.000	0.000	0.000
266	A	350	SER	0	0.049	-0.022	37.376	-0.271	-0.271	0.000	0.000	0.000	0.000
267	A	351	VAL	0	-0.047	0.000	36.642	-0.184	-0.184	0.000	0.000	0.000	0.000
268	A	352	TYR	0	-0.028	-0.013	37.656	-0.192	-0.192	0.000	0.000	0.000	0.000
269	A	353	ALA	0	0.032	0.029	39.621	-0.183	-0.183	0.000	0.000	0.000	0.000
270	A	354	VAL	0	0.012	0.002	42.749	-0.207	-0.207	0.000	0.000	0.000	0.000
271	A	355	VAL	0	-0.024	-0.006	39.955	-0.188	-0.188	0.000	0.000	0.000	0.000
272	A	356	SER	0	-0.061	-0.044	42.512	-0.179	-0.179	0.000	0.000	0.000	0.000
273	A	357	ALA	0	0.021	0.017	44.232	-0.162	-0.162	0.000	0.000	0.000	0.000
274	A	358	LEU	0	-0.056	-0.039	46.146	-0.180	-0.180	0.000	0.000	0.000	0.000
275	A	359	GLN	0	0.002	-0.009	42.089	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	360	SER	0	0.029	0.037	47.341	-0.092	-0.092	0.000	0.000	0.000	0.000
277	A	361	SER	0	0.028	0.008	49.572	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	362	PRO	0	-0.009	-0.005	52.690	-0.071	-0.071	0.000	0.000	0.000	0.000
279	A	363	ILE	0	0.022	0.011	51.397	-0.106	-0.106	0.000	0.000	0.000	0.000
280	A	364	HIS	0	0.009	0.014	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	365	ARG	1	0.823	0.882	52.454	-5.457	-5.457	0.000	0.000	0.000	0.000
282	A	366	LEU	0	-0.038	0.019	55.472	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	367	ARG	1	0.948	0.964	51.420	-6.034	-6.034	0.000	0.000	0.000	0.000
284	A	368	ALA	0	-0.017	0.003	57.491	0.017	0.017	0.000	0.000	0.000	0.000
285	A	369	ALA	0	-0.019	-0.007	56.866	0.006	0.006	0.000	0.000	0.000	0.000
286	A	370	TRP	0	-0.043	-0.044	48.685	0.086	0.086	0.000	0.000	0.000	0.000
287	A	371	GLY	0	-0.057	-0.023	54.421	0.086	0.086	0.000	0.000	0.000	0.000
288	A	372	GLU	-1	-0.952	-0.975	56.976	5.347	5.347	0.000	0.000	0.000	0.000
289	A	373	THR	0	-0.083	-0.019	50.938	0.056	0.056	0.000	0.000	0.000	0.000
290	A	374	THR	0	-0.035	-0.017	51.517	0.079	0.079	0.000	0.000	0.000	0.000
291	A	375	ARG	1	0.997	0.976	47.096	-6.579	-6.579	0.000	0.000	0.000	0.000
292	A	376	ASP	-1	-0.939	-0.979	45.978	7.238	7.238	0.000	0.000	0.000	0.000
293	A	377	SER	0	0.086	0.041	45.972	0.184	0.184	0.000	0.000	0.000	0.000
294	A	378	LEU	0	0.021	0.012	46.392	0.134	0.134	0.000	0.000	0.000	0.000
295	A	379	ARG	1	0.856	0.932	43.533	-7.095	-7.095	0.000	0.000	0.000	0.000
296	A	380	VAL	0	0.052	0.038	41.446	0.193	0.193	0.000	0.000	0.000	0.000
297	A	381	PHE	0	0.053	0.018	41.399	0.195	0.195	0.000	0.000	0.000	0.000
298	A	382	SER	0	-0.010	-0.014	42.284	0.068	0.068	0.000	0.000	0.000	0.000
299	A	383	SER	0	-0.041	-0.018	37.615	0.223	0.223	0.000	0.000	0.000	0.000
300	A	384	LEU	0	0.023	0.001	37.323	0.249	0.249	0.000	0.000	0.000	0.000
301	A	385	CYS	0	-0.077	-0.033	38.364	0.075	0.075	0.000	0.000	0.000	0.000
302	A	386	GLN	0	-0.062	-0.030	36.095	0.219	0.219	0.000	0.000	0.000	0.000
303	A	387	ILE	0	-0.024	0.020	32.688	0.292	0.292	0.000	0.000	0.000	0.000
304	A	388	PHE	0	0.011	0.001	33.528	0.291	0.291	0.000	0.000	0.000	0.000
305	A	397	SER	0	0.003	-0.004	29.676	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.818	0.893	24.505	-12.007	-12.007	0.000	0.000	0.000	0.000
307	A	399	GLU	-1	-0.863	-0.944	24.126	12.255	12.255	0.000	0.000	0.000	0.000
308	A	400	LEU	0	-0.014	-0.007	24.302	0.398	0.398	0.000	0.000	0.000	0.000
309	A	401	LEU	0	-0.044	0.004	25.977	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	402	THR	0	-0.014	-0.007	19.808	0.536	0.536	0.000	0.000	0.000	0.000
311	A	427	GLY	0	0.031	0.019	29.941	-0.071	-0.071	0.000	0.000	0.000	0.000
312	A	428	VAL	0	-0.083	-0.055	27.935	0.142	0.142	0.000	0.000	0.000	0.000
313	A	429	VAL	0	0.036	0.016	31.146	-0.077	-0.077	0.000	0.000	0.000	0.000
314	A	430	PRO	0	-0.012	0.004	30.278	-0.081	-0.081	0.000	0.000	0.000	0.000
315	A	431	TYR	0	0.047	0.016	32.353	-0.268	-0.268	0.000	0.000	0.000	0.000
316	A	432	LEU	0	0.041	0.009	33.514	0.210	0.210	0.000	0.000	0.000	0.000
317	A	433	GLY	0	0.032	0.013	34.633	0.098	0.098	0.000	0.000	0.000	0.000
318	A	434	THR	0	0.004	-0.005	31.098	-0.182	-0.182	0.000	0.000	0.000	0.000
319	A	435	PHE	0	0.032	0.017	27.008	0.135	0.135	0.000	0.000	0.000	0.000
320	A	436	LEU	0	-0.017	-0.007	31.879	0.028	0.028	0.000	0.000	0.000	0.000
321	A	437	LYS	1	0.967	0.988	34.405	-9.023	-9.023	0.000	0.000	0.000	0.000
322	A	438	ASP	-1	-0.864	-0.930	29.501	10.616	10.616	0.000	0.000	0.000	0.000
323	A	439	LEU	0	-0.009	-0.016	30.014	0.117	0.117	0.000	0.000	0.000	0.000
324	A	440	VAL	0	0.021	0.021	32.599	-0.124	-0.124	0.000	0.000	0.000	0.000
325	A	441	MET	0	-0.077	-0.039	32.407	-0.180	-0.180	0.000	0.000	0.000	0.000
326	A	442	LEU	0	-0.031	-0.016	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	443	ASP	-1	-0.862	-0.927	31.634	8.604	8.604	0.000	0.000	0.000	0.000
328	A	444	ALA	0	0.001	0.009	34.524	-0.146	-0.146	0.000	0.000	0.000	0.000
329	A	445	ALA	0	-0.057	-0.021	31.938	-0.085	-0.085	0.000	0.000	0.000	0.000
330	A	446	SER	0	-0.072	-0.030	30.363	0.228	0.228	0.000	0.000	0.000	0.000
331	A	447	LYS	1	0.978	0.995	32.633	-8.681	-8.681	0.000	0.000	0.000	0.000
332	A	448	ASP	-1	-0.775	-0.881	33.476	8.815	8.815	0.000	0.000	0.000	0.000
333	A	449	GLU	-1	-0.940	-0.969	34.618	8.031	8.031	0.000	0.000	0.000	0.000
334	A	450	LEU	0	-0.073	-0.045	31.192	0.010	0.010	0.000	0.000	0.000	0.000
335	A	451	GLU	-1	-0.929	-0.974	35.723	7.684	7.684	0.000	0.000	0.000	0.000
336	A	452	ASN	0	-0.022	-0.014	34.277	-0.160	-0.160	0.000	0.000	0.000	0.000
337	A	453	GLY	0	0.046	0.031	38.391	-0.110	-0.110	0.000	0.000	0.000	0.000
338	A	454	TYR	0	-0.070	-0.017	32.212	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	455	ILE	0	0.062	0.029	32.073	0.040	0.040	0.000	0.000	0.000	0.000
340	A	456	ASN	0	-0.027	-0.030	29.570	0.550	0.550	0.000	0.000	0.000	0.000
341	A	457	PHE	0	0.014	-0.008	25.316	0.116	0.116	0.000	0.000	0.000	0.000
342	A	458	ASP	-1	-0.872	-0.942	24.896	12.278	12.278	0.000	0.000	0.000	0.000
343	A	459	LYS	1	0.722	0.845	25.938	-8.642	-8.642	0.000	0.000	0.000	0.000
344	A	460	ARG	1	0.898	0.939	28.218	-9.322	-9.322	0.000	0.000	0.000	0.000
345	A	461	ARG	1	0.798	0.877	21.111	-12.840	-12.840	0.000	0.000	0.000	0.000
346	A	462	LYS	1	0.937	0.968	23.763	-11.396	-11.396	0.000	0.000	0.000	0.000
347	A	463	GLU	-1	-0.804	-0.892	24.985	9.946	9.946	0.000	0.000	0.000	0.000
348	A	464	PHE	0	0.030	0.002	21.722	0.069	0.069	0.000	0.000	0.000	0.000
349	A	465	ALA	0	-0.005	0.004	21.826	0.212	0.212	0.000	0.000	0.000	0.000
350	A	466	ILE	0	0.062	0.042	23.056	0.240	0.240	0.000	0.000	0.000	0.000
351	A	467	LEU	0	-0.013	-0.010	25.976	-0.077	-0.077	0.000	0.000	0.000	0.000
352	A	468	SER	0	-0.061	-0.036	22.339	0.148	0.148	0.000	0.000	0.000	0.000
353	A	469	GLU	-1	-0.898	-0.938	22.464	13.451	13.451	0.000	0.000	0.000	0.000
354	A	470	LEU	0	0.042	0.012	24.264	-0.092	-0.092	0.000	0.000	0.000	0.000
355	A	471	LEU	0	0.030	0.020	25.577	-0.123	-0.123	0.000	0.000	0.000	0.000
356	A	472	ARG	1	0.850	0.920	20.957	-14.194	-14.194	0.000	0.000	0.000	0.000
357	A	473	LEU	0	0.023	0.005	24.497	0.059	0.059	0.000	0.000	0.000	0.000
358	A	474	GLN	0	-0.002	0.002	27.154	0.033	0.033	0.000	0.000	0.000	0.000
359	A	475	LYS	1	0.854	0.913	22.424	-13.915	-13.915	0.000	0.000	0.000	0.000
360	A	476	GLU	-1	-0.911	-0.948	25.346	12.444	12.444	0.000	0.000	0.000	0.000
361	A	477	CYS	0	-0.053	0.011	27.636	-0.329	-0.329	0.000	0.000	0.000	0.000
362	A	478	ARG	1	0.938	0.965	29.336	-10.622	-10.622	0.000	0.000	0.000	0.000
363	A	479	GLY	0	-0.030	0.004	30.593	-0.158	-0.158	0.000	0.000	0.000	0.000
364	A	480	TYR	0	-0.057	-0.062	31.446	-0.074	-0.074	0.000	0.000	0.000	0.000
365	A	481	ASP	-1	-0.929	-0.952	34.752	8.355	8.355	0.000	0.000	0.000	0.000
366	A	482	LEU	0	-0.044	-0.016	37.621	-0.126	-0.126	0.000	0.000	0.000	0.000
367	A	483	ARG	1	0.964	0.971	40.716	-7.439	-7.439	0.000	0.000	0.000	0.000
368	A	484	PRO	0	0.034	0.015	44.397	-0.031	-0.031	0.000	0.000	0.000	0.000
369	A	485	ASN	0	-0.018	-0.013	46.950	-0.218	-0.218	0.000	0.000	0.000	0.000
370	A	486	SER	0	0.026	-0.012	49.621	0.008	0.008	0.000	0.000	0.000	0.000
371	A	487	ASP	-1	-0.857	-0.929	52.703	5.715	5.715	0.000	0.000	0.000	0.000
372	A	488	ILE	0	-0.038	-0.009	48.861	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	489	GLN	0	-0.001	-0.017	46.336	-0.064	-0.064	0.000	0.000	0.000	0.000
374	A	490	GLN	0	0.010	0.015	51.139	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	491	TRP	0	-0.053	-0.036	50.555	0.021	0.021	0.000	0.000	0.000	0.000
376	A	492	LEU	0	-0.033	-0.033	48.065	-0.026	-0.026	0.000	0.000	0.000	0.000
377	A	493	GLN	0	-0.046	-0.021	51.473	-0.088	-0.088	0.000	0.000	0.000	0.000
378	A	494	GLY	0	0.027	0.030	53.952	-0.063	-0.063	0.000	0.000	0.000	0.000
379	A	495	LEU	0	-0.028	-0.007	52.097	-0.094	-0.094	0.000	0.000	0.000	0.000
380	A	496	GLN	0	-0.038	-0.023	55.557	0.013	0.013	0.000	0.000	0.000	0.000
381	A	497	PRO	0	-0.012	-0.005	52.884	-0.060	-0.060	0.000	0.000	0.000	0.000
382	A	498	LEU	0	-0.032	-0.024	55.211	-0.076	-0.076	0.000	0.000	0.000	0.000
383	A	499	THR	0	0.044	0.022	54.912	0.108	0.108	0.000	0.000	0.000	0.000
384	A	500	GLU	-1	-0.867	-0.954	51.918	6.073	6.073	0.000	0.000	0.000	0.000
385	A	501	ALA	0	-0.037	-0.018	55.289	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	502	GLN	0	0.018	0.020	58.965	0.030	0.030	0.000	0.000	0.000	0.000
387	A	503	SER	0	0.001	0.008	55.808	-0.044	-0.044	0.000	0.000	0.000	0.000
388	A	504	HIS	0	0.022	0.007	57.649	0.052	0.052	0.000	0.000	0.000	0.000
389	A	505	ARG	1	0.899	0.968	58.850	-4.943	-4.943	0.000	0.000	0.000	0.000
390	A	506	VAL	0	0.055	0.024	60.545	-0.060	-0.060	0.000	0.000	0.000	0.000
391	A	507	SER	0	-0.009	-0.003	58.259	-0.043	-0.043	0.000	0.000	0.000	0.000
392	A	508	CYS	0	-0.081	-0.043	60.368	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	509	GLU	-1	-0.926	-0.960	63.137	4.815	4.815	0.000	0.000	0.000	0.000
394	A	510	VAL	0	-0.071	-0.037	60.990	-0.056	-0.056	0.000	0.000	0.000	0.000
395	A	511	GLU	-1	-0.829	-0.921	59.924	5.459	5.459	0.000	0.000	0.000	0.000
396	A	512	PRO	0	0.016	0.036	62.798	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)