FMO DATABASE

FMODB ID: ZNVQN

Calculation Name: 3D3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MTJ6

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	395
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6595291.685753
FMO2-HF: Nuclear repulsion	6439910.470478
FMO2-HF: Total energy	-155381.215275
FMO2-MP2: Total energy	-155828.121498

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-5.44	-0.67	3.184	-2.919	-5.035	-0.019

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.004

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	4	GLN	0	0.048	0.012	2.510	-4.676	-1.414	2.732	-2.378	-3.615	-0.017
4	A	5	GLU	-1	-0.908	-0.952	2.666	-5.953	-4.659	0.452	-0.507	-1.239	-0.002
5	A	6	LEU	0	-0.051	-0.023	4.292	1.164	1.378	0.000	-0.034	-0.181	0.000
6	A	7	TYR	0	-0.034	-0.039	6.447	0.588	0.588	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.840	0.894	7.228	1.918	1.918	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.025	-0.009	8.426	0.526	0.526	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.883	0.943	10.199	0.726	0.726	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.055	-0.001	12.017	0.171	0.171	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.039	-0.014	14.083	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.040	-0.058	17.703	0.058	0.058	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.061	0.010	21.078	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.753	-0.845	23.251	-0.258	-0.258	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.820	-0.869	21.018	-0.539	-0.539	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.059	0.028	20.677	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.038	0.006	22.336	0.033	0.033	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.021	-0.018	26.151	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.846	-0.908	21.672	-0.328	-0.328	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.028	-0.030	23.219	0.029	0.029	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.041	-0.014	24.968	0.028	0.028	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.826	0.904	25.297	0.245	0.245	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.036	0.002	30.244	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.010	0.022	33.649	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.044	-0.019	29.055	0.012	0.012	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.802	0.870	31.673	0.039	0.039	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.028	-0.004	28.770	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.000	0.002	28.382	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.007	0.002	27.491	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.033	0.005	26.788	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.016	-0.004	27.697	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.019	0.000	29.839	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.002	-0.001	29.836	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.032	-0.015	25.370	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.004	0.016	26.348	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.037	0.004	24.979	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.070	0.030	26.521	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.798	0.871	24.742	0.166	0.166	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.033	0.001	23.967	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.003	-0.007	26.516	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.016	-0.033	29.666	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	-0.008	26.864	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.001	0.001	28.910	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.070	-0.057	31.163	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.789	0.863	27.368	0.251	0.251	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.045	-0.038	28.788	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.870	0.945	32.226	0.140	0.140	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.843	-0.919	35.206	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.849	0.930	31.208	0.229	0.229	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.025	0.021	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.815	-0.887	34.342	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.081	-0.064	36.989	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.053	-0.011	32.149	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.021	-0.015	34.367	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.015	0.006	32.167	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.011	0.025	32.784	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.001	-0.021	32.432	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.009	0.011	33.841	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.014	-0.001	34.962	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.002	0.006	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.017	-0.016	32.936	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.059	0.020	33.189	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.847	-0.929	30.799	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.011	-0.004	33.595	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.047	-0.020	33.729	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.037	0.026	32.334	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.010	-0.006	36.917	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.002	0.018	39.600	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.007	-0.012	41.410	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.831	-0.912	40.461	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.022	0.002	35.089	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.956	0.985	39.586	0.065	0.065	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.101	-0.061	41.540	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.819	0.923	36.732	0.117	0.117	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.052	0.012	34.169	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.004	0.015	36.937	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.020	0.016	37.637	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.049	-0.036	37.320	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.017	0.013	38.270	0.002	0.002	0.000	0.000	0.000	0.000
80	A	101	CYM	-1	-0.825	-0.909	42.627	0.046	0.046	0.000	0.000	0.000	0.000
81	A	102	HIS	1	0.741	0.824	41.477	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	103	PHE	0	0.004	0.019	34.308	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	-0.052	-0.057	35.735	0.004	0.004	0.000	0.000	0.000	0.000
84	A	105	GLU	-1	-0.833	-0.896	35.569	0.081	0.081	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.022	-0.004	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	107	PRO	0	0.014	-0.012	30.618	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	108	GLU	-1	-0.845	-0.902	31.814	0.132	0.132	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.051	-0.030	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	110	PHE	0	-0.015	-0.007	29.426	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.826	0.869	26.830	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	112	GLN	0	-0.089	-0.050	31.012	0.001	0.001	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.009	0.005	33.208	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	114	PHE	0	-0.033	-0.019	34.240	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	115	PHE	0	-0.025	-0.015	32.290	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	116	PRO	0	-0.018	0.004	32.332	0.005	0.005	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.041	-0.025	27.188	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.774	-0.867	27.787	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.031	-0.026	23.707	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.013	0.022	23.435	0.008	0.008	0.000	0.000	0.000	0.000
100	A	121	VAL	0	-0.015	-0.003	23.150	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.017	-0.004	20.753	0.023	0.023	0.000	0.000	0.000	0.000
102	A	123	GLN	0	0.031	0.025	21.918	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	124	VAL	0	-0.016	-0.017	17.057	0.037	0.037	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.039	0.013	16.514	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	126	THR	0	0.042	0.015	14.287	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	127	PRO	0	-0.026	-0.016	10.095	0.073	0.073	0.000	0.000	0.000	0.000
107	A	128	ASN	0	-0.017	-0.015	11.591	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	129	GLU	-1	-0.907	-0.952	8.904	0.920	0.920	0.000	0.000	0.000	0.000
109	A	130	GLU	-1	-0.846	-0.915	7.332	1.387	1.387	0.000	0.000	0.000	0.000
110	A	131	GLY	0	-0.008	0.010	7.810	0.425	0.425	0.000	0.000	0.000	0.000
111	A	132	TYR	0	-0.021	-0.031	8.534	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	133	CYS	0	-0.037	0.006	12.343	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.033	0.007	14.728	0.075	0.075	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.031	0.005	18.427	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	136	GLY	0	0.031	0.025	21.548	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	137	VAL	0	0.007	-0.011	23.199	0.019	0.019	0.000	0.000	0.000	0.000
117	A	138	SER	0	-0.051	-0.055	25.798	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.039	0.020	24.098	0.004	0.004	0.000	0.000	0.000	0.000
119	A	140	ASP	-1	-0.739	-0.876	26.463	0.061	0.061	0.000	0.000	0.000	0.000
120	A	141	TYR	0	-0.002	-0.020	29.498	0.014	0.014	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.022	-0.020	25.387	0.005	0.005	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.827	0.905	21.589	-0.292	-0.292	0.000	0.000	0.000	0.000
123	A	144	ALA	0	0.015	0.007	24.041	0.011	0.011	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.026	0.013	26.428	0.000	0.000	0.000	0.000	0.000	0.000
125	A	146	ALA	0	-0.014	-0.023	20.795	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.865	-0.911	21.539	0.248	0.248	0.000	0.000	0.000	0.000
127	A	148	CYS	0	-0.066	-0.019	23.192	0.018	0.018	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.007	0.019	23.701	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	150	PRO	0	-0.056	-0.020	22.351	0.013	0.013	0.000	0.000	0.000	0.000
130	A	151	VAL	0	-0.021	-0.006	20.755	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.028	0.013	18.501	0.015	0.015	0.000	0.000	0.000	0.000
132	A	153	VAL	0	0.008	0.007	18.628	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	154	ALA	0	0.010	-0.006	17.208	0.046	0.046	0.000	0.000	0.000	0.000
134	A	155	GLU	-1	-0.778	-0.879	18.143	-0.253	-0.253	0.000	0.000	0.000	0.000
135	A	156	VAL	0	-0.024	-0.006	14.089	0.044	0.044	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.008	-0.014	17.416	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.862	0.913	15.535	0.552	0.552	0.000	0.000	0.000	0.000
138	A	159	GLN	0	-0.062	-0.032	19.365	0.049	0.049	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.025	0.015	20.992	0.034	0.034	0.000	0.000	0.000	0.000
140	A	161	PRO	0	-0.036	-0.007	21.044	0.008	0.008	0.000	0.000	0.000	0.000
141	A	162	PHE	0	0.014	0.001	15.340	0.013	0.013	0.000	0.000	0.000	0.000
142	A	163	ILE	0	-0.018	-0.007	20.585	0.004	0.004	0.000	0.000	0.000	0.000
143	A	164	GLY	0	0.064	0.037	21.741	0.021	0.021	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.038	0.013	22.806	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.897	-0.930	22.159	0.321	0.321	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.022	-0.028	21.968	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	168	LEU	0	0.007	0.006	15.811	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	169	ILE	0	0.008	-0.001	15.915	0.022	0.022	0.000	0.000	0.000	0.000
149	A	170	HIS	0	-0.022	0.006	7.706	-0.335	-0.335	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.046	0.013	7.865	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.043	-0.046	9.151	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.889	0.942	10.675	-0.746	-0.746	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.014	0.034	13.698	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.034	-0.014	14.239	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	176	HIS	0	0.009	-0.005	16.159	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.028	-0.011	11.628	0.079	0.079	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.023	0.010	15.715	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	179	GLU	-1	-0.758	-0.844	13.749	-0.845	-0.845	0.000	0.000	0.000	0.000
159	A	180	VAL	0	-0.048	-0.026	16.962	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.870	-0.952	19.703	-0.272	-0.272	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.856	-0.911	22.236	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	183	PRO	0	-0.021	0.017	25.620	0.012	0.012	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.029	-0.010	24.658	0.000	0.000	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.024	0.020	28.511	0.007	0.007	0.000	0.000	0.000	0.000
165	A	186	GLU	-1	-0.870	-0.921	31.957	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	187	VAL	0	-0.044	-0.025	34.535	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	188	LEU	0	0.017	0.010	37.713	0.009	0.009	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.001	0.008	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	PRO	0	-0.003	-0.023	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	191	ALA	0	-0.038	-0.006	44.981	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.037	0.011	46.519	0.003	0.003	0.000	0.000	0.000	0.000
172	A	193	SER	0	-0.056	-0.041	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.835	-0.912	53.366	0.012	0.012	0.000	0.000	0.000	0.000
174	A	195	LEU	0	0.005	-0.005	56.778	0.003	0.003	0.000	0.000	0.000	0.000
175	A	196	GLU	-1	-0.814	-0.905	50.590	0.019	0.019	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.021	0.003	51.640	0.004	0.004	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.862	0.946	54.026	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	199	ILE	0	0.006	0.023	53.038	0.002	0.002	0.000	0.000	0.000	0.000
179	A	200	GLY	0	0.061	0.026	51.626	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	GLN	0	-0.007	-0.024	52.305	0.002	0.002	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.044	-0.027	54.859	0.003	0.003	0.000	0.000	0.000	0.000
182	A	203	CYS	0	-0.032	-0.008	51.196	0.002	0.002	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.030	0.018	51.629	0.004	0.004	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.047	-0.032	52.621	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.064	-0.023	52.959	0.001	0.001	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.044	-0.005	47.931	0.004	0.004	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.834	0.910	49.652	-0.079	-0.079	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.776	-0.900	47.949	0.081	0.081	0.000	0.000	0.000	0.000
189	A	210	GLY	0	-0.049	-0.036	44.565	0.002	0.002	0.000	0.000	0.000	0.000
190	A	211	ASP	-1	-0.808	-0.869	44.531	0.091	0.091	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.029	-0.032	40.489	0.002	0.002	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.011	0.010	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	214	GLN	0	0.040	0.001	40.446	0.005	0.005	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.008	-0.011	41.046	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	216	GLY	0	0.050	0.036	40.723	0.003	0.003	0.000	0.000	0.000	0.000
196	A	217	ILE	0	0.000	-0.010	38.110	0.002	0.002	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.028	0.003	41.594	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	219	GLY	0	0.032	0.014	44.490	0.003	0.003	0.000	0.000	0.000	0.000
199	A	220	ILE	0	0.003	-0.004	47.840	0.003	0.003	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.008	0.004	43.670	0.003	0.003	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.777	-0.856	43.474	0.036	0.036	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.010	0.003	45.388	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.006	-0.010	46.800	0.002	0.002	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.017	-0.007	41.433	0.003	0.003	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.826	0.904	46.024	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	227	ALA	0	-0.012	0.010	48.570	0.001	0.001	0.000	0.000	0.000	0.000
207	A	228	LEU	0	-0.017	-0.003	46.433	0.002	0.002	0.000	0.000	0.000	0.000
208	A	229	GLU	-1	-0.795	-0.891	46.735	0.046	0.046	0.000	0.000	0.000	0.000
209	A	230	GLY	0	-0.019	0.000	48.485	0.001	0.001	0.000	0.000	0.000	0.000
210	A	231	HIS	0	-0.011	-0.002	47.965	0.001	0.001	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.831	0.895	45.920	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.789	-0.886	42.531	0.109	0.109	0.000	0.000	0.000	0.000
213	A	234	LEU	0	0.001	0.030	42.610	0.005	0.005	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.045	0.002	39.004	0.007	0.007	0.000	0.000	0.000	0.000
215	A	236	ILE	0	-0.015	-0.007	35.690	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	237	HIS	0	-0.014	-0.011	35.750	0.018	0.018	0.000	0.000	0.000	0.000
217	A	238	THR	0	-0.082	-0.035	35.783	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.762	-0.883	35.094	0.072	0.072	0.000	0.000	0.000	0.000
219	A	240	MET	0	-0.002	0.001	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	PHE	0	0.010	0.008	32.132	0.002	0.002	0.000	0.000	0.000	0.000
221	A	242	THR	0	0.070	0.020	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.759	-0.882	36.977	0.023	0.023	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.023	0.022	37.957	0.003	0.003	0.000	0.000	0.000	0.000
224	A	245	VAL	0	0.016	-0.001	35.940	0.003	0.003	0.000	0.000	0.000	0.000
225	A	246	MET	0	-0.018	0.033	34.784	0.008	0.008	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.782	0.864	36.480	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	248	MET	0	-0.026	-0.021	39.967	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.024	0.027	34.088	0.004	0.004	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.742	0.861	34.551	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.838	0.916	38.386	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	252	GLY	0	0.008	0.011	39.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	253	ILE	0	-0.062	-0.024	40.969	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	ILE	0	-0.047	-0.017	37.644	0.003	0.003	0.000	0.000	0.000	0.000
234	A	255	ASN	0	-0.012	-0.022	37.297	0.007	0.007	0.000	0.000	0.000	0.000
235	A	256	GLY	0	0.050	0.015	36.954	0.010	0.010	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.796	0.887	37.656	-0.153	-0.153	0.000	0.000	0.000	0.000
237	A	258	LYS	1	0.828	0.905	39.711	-0.104	-0.104	0.000	0.000	0.000	0.000
238	A	259	LYS	1	0.784	0.932	35.140	-0.158	-0.158	0.000	0.000	0.000	0.000
239	A	260	THR	0	-0.006	-0.010	38.374	0.006	0.006	0.000	0.000	0.000	0.000
240	A	261	LEU	0	-0.014	0.005	33.473	0.013	0.013	0.000	0.000	0.000	0.000
241	A	262	HIS	1	0.846	0.913	28.786	-0.251	-0.251	0.000	0.000	0.000	0.000
242	A	263	PRO	0	0.050	0.021	33.077	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.857	-0.921	33.146	0.193	0.193	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.828	0.917	27.207	-0.256	-0.256	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.036	-0.010	32.105	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.025	-0.012	30.487	0.010	0.010	0.000	0.000	0.000	0.000
247	A	268	THR	0	-0.045	-0.029	30.740	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	269	SER	0	0.030	-0.004	30.041	0.013	0.013	0.000	0.000	0.000	0.000
249	A	270	LEU	0	-0.022	0.008	29.408	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.037	-0.016	29.009	0.005	0.005	0.000	0.000	0.000	0.000
251	A	272	PHE	0	0.054	0.015	31.040	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.025	0.007	33.442	0.008	0.008	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.036	-0.027	34.901	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	275	LYS	1	0.921	0.924	28.579	0.063	0.063	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.824	-0.888	31.281	0.024	0.024	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.046	-0.023	31.757	0.013	0.013	0.000	0.000	0.000	0.000
257	A	278	TYR	0	0.019	-0.025	27.903	0.019	0.019	0.000	0.000	0.000	0.000
258	A	279	ASP	-1	-0.834	-0.900	27.397	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	280	PHE	0	-0.013	-0.017	27.837	0.015	0.015	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.013	-0.017	26.868	0.018	0.018	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.030	0.021	22.293	0.039	0.039	0.000	0.000	0.000	0.000
262	A	283	ASN	0	-0.064	-0.033	19.416	0.038	0.038	0.000	0.000	0.000	0.000
263	A	284	ASN	0	-0.004	0.007	22.624	0.036	0.036	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.019	-0.005	24.441	0.004	0.004	0.000	0.000	0.000	0.000
265	A	286	VAL	0	-0.049	-0.009	26.180	0.012	0.012	0.000	0.000	0.000	0.000
266	A	287	ILE	0	0.001	-0.005	28.025	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	288	GLU	-1	-0.816	-0.866	25.799	0.296	0.296	0.000	0.000	0.000	0.000
268	A	289	CYS	0	-0.035	-0.014	25.513	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	290	TYR	0	-0.029	-0.058	25.928	0.041	0.041	0.000	0.000	0.000	0.000
270	A	291	PRO	0	0.084	0.074	26.467	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	292	VAL	0	0.001	0.000	29.074	0.006	0.006	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.842	-0.904	30.512	0.168	0.168	0.000	0.000	0.000	0.000
273	A	294	TYR	0	0.017	0.018	30.728	0.009	0.009	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.009	-0.020	31.791	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	296	ASN	0	-0.033	-0.039	33.885	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	297	ASN	0	0.020	0.011	35.753	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	298	PRO	0	0.016	-0.010	37.751	0.004	0.004	0.000	0.000	0.000	0.000
278	A	299	ASP	-1	-0.861	-0.918	38.792	0.155	0.155	0.000	0.000	0.000	0.000
279	A	300	VAL	0	0.017	0.008	34.200	0.003	0.003	0.000	0.000	0.000	0.000
280	A	301	ILE	0	-0.001	0.007	37.561	0.002	0.002	0.000	0.000	0.000	0.000
281	A	302	GLY	0	0.007	0.000	39.548	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	LYS	1	0.775	0.885	37.984	-0.162	-0.162	0.000	0.000	0.000	0.000
283	A	304	ASN	0	-0.023	0.003	36.519	0.006	0.006	0.000	0.000	0.000	0.000
284	A	305	ASP	-1	-0.733	-0.832	40.385	0.122	0.122	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.815	0.891	43.605	-0.099	-0.099	0.000	0.000	0.000	0.000
286	A	307	MET	0	-0.001	0.034	39.926	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	308	VAL	0	-0.020	-0.014	44.550	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	309	SER	0	-0.011	-0.007	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.045	-0.019	45.146	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	311	ASN	0	0.005	-0.007	44.713	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	312	SER	0	-0.023	-0.037	47.292	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	313	CYS	0	0.010	0.019	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	LEU	0	0.007	0.004	49.545	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.746	-0.854	53.289	0.013	0.013	0.000	0.000	0.000	0.000
295	A	316	MET	0	-0.026	-0.006	55.435	0.004	0.004	0.000	0.000	0.000	0.000
296	A	317	ASP	-1	-0.699	-0.844	57.910	0.029	0.029	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.033	-0.013	61.275	0.002	0.002	0.000	0.000	0.000	0.000
298	A	319	MET	0	-0.070	-0.024	62.148	0.001	0.001	0.000	0.000	0.000	0.000
299	A	320	GLY	0	-0.022	-0.018	58.877	0.003	0.003	0.000	0.000	0.000	0.000
300	A	321	GLN	0	0.015	0.002	56.279	0.005	0.005	0.000	0.000	0.000	0.000
301	A	322	ALA	0	0.046	0.000	53.028	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	337	GLY	0	0.065	0.026	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	338	GLN	0	-0.001	-0.020	41.113	0.007	0.007	0.000	0.000	0.000	0.000
304	A	339	VAL	0	0.011	0.004	44.287	0.004	0.004	0.000	0.000	0.000	0.000
305	A	340	ASP	-1	-0.744	-0.861	39.903	0.083	0.083	0.000	0.000	0.000	0.000
306	A	341	PHE	0	0.052	0.006	37.466	0.005	0.005	0.000	0.000	0.000	0.000
307	A	342	LEU	0	-0.033	0.016	43.273	0.002	0.002	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.869	0.910	45.279	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.021	0.016	42.852	0.004	0.004	0.000	0.000	0.000	0.000
310	A	345	ALA	0	0.040	0.012	43.797	0.005	0.005	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.692	0.841	45.936	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	347	ARG	1	0.878	0.937	43.881	-0.100	-0.100	0.000	0.000	0.000	0.000
313	A	348	SER	0	-0.020	-0.001	44.141	0.003	0.003	0.000	0.000	0.000	0.000
314	A	349	LYS	1	0.801	0.877	44.965	-0.137	-0.137	0.000	0.000	0.000	0.000
315	A	350	GLY	0	-0.016	-0.021	47.842	0.002	0.002	0.000	0.000	0.000	0.000
316	A	351	GLY	0	0.016	0.032	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.117	-0.071	48.496	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	353	SER	0	0.059	0.021	48.426	0.001	0.001	0.000	0.000	0.000	0.000
319	A	354	ILE	0	-0.010	-0.019	49.501	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.008	0.003	49.973	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	ALA	0	0.031	0.011	50.691	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	357	PHE	0	0.013	0.020	51.539	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	358	PRO	0	0.028	0.001	53.279	0.000	0.000	0.000	0.000	0.000	0.000
324	A	359	SER	0	-0.033	-0.071	56.534	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	360	THR	0	-0.055	-0.007	59.231	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	361	ALA	0	0.010	0.003	57.771	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	LYS	1	0.860	0.914	58.774	0.001	0.001	0.000	0.000	0.000	0.000
328	A	363	LYS	1	0.956	0.981	60.086	0.001	0.001	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.039	0.020	61.907	0.000	0.000	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.051	-0.038	63.781	0.001	0.001	0.000	0.000	0.000	0.000
331	A	366	GLU	-1	-0.789	-0.883	61.097	0.001	0.001	0.000	0.000	0.000	0.000
332	A	367	SER	0	-0.034	-0.027	61.917	0.001	0.001	0.000	0.000	0.000	0.000
333	A	368	ARG	1	0.862	0.924	54.873	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	369	ILE	0	-0.019	0.014	59.460	0.001	0.001	0.000	0.000	0.000	0.000
335	A	370	VAL	0	0.039	0.027	61.129	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	371	PRO	0	0.018	-0.004	63.884	0.002	0.002	0.000	0.000	0.000	0.000
337	A	372	ILE	0	-0.056	-0.030	63.538	0.001	0.001	0.000	0.000	0.000	0.000
338	A	373	LEU	0	-0.027	0.002	57.546	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	374	LYS	1	0.780	0.859	56.678	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	375	GLU	-1	-0.834	-0.914	53.640	0.014	0.014	0.000	0.000	0.000	0.000
341	A	376	GLY	0	0.018	0.029	52.027	0.002	0.002	0.000	0.000	0.000	0.000
342	A	377	ALA	0	-0.007	-0.004	52.285	0.003	0.003	0.000	0.000	0.000	0.000
343	A	378	CYS	0	-0.005	-0.006	50.182	0.000	0.000	0.000	0.000	0.000	0.000
344	A	379	VAL	0	0.028	0.003	47.467	0.002	0.002	0.000	0.000	0.000	0.000
345	A	380	THR	0	-0.030	-0.003	50.907	0.003	0.003	0.000	0.000	0.000	0.000
346	A	381	THR	0	0.021	0.031	51.427	0.004	0.004	0.000	0.000	0.000	0.000
347	A	382	GLY	0	-0.024	-0.013	53.139	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	383	ARG	1	0.832	0.897	55.431	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	384	ASN	0	-0.070	-0.041	54.262	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	385	GLU	-1	-0.794	-0.876	49.819	0.066	0.066	0.000	0.000	0.000	0.000
351	A	386	VAL	0	0.035	0.018	51.604	0.002	0.002	0.000	0.000	0.000	0.000
352	A	387	ASP	-1	-0.828	-0.887	52.168	0.066	0.066	0.000	0.000	0.000	0.000
353	A	388	TYR	0	0.032	0.002	54.235	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	389	VAL	0	0.018	0.023	54.535	0.001	0.001	0.000	0.000	0.000	0.000
355	A	390	VAL	0	-0.015	-0.015	54.450	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	THR	0	0.035	0.028	55.856	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	392	GLU	-1	-0.758	-0.844	58.070	0.020	0.020	0.000	0.000	0.000	0.000
358	A	393	TYR	0	-0.066	-0.040	59.351	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	394	GLY	0	0.015	0.019	60.630	0.000	0.000	0.000	0.000	0.000	0.000
360	A	395	VAL	0	0.005	0.004	57.523	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	ALA	0	0.020	0.026	59.210	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	397	ARG	1	0.897	0.935	58.831	-0.048	-0.048	0.000	0.000	0.000	0.000
363	A	398	LEU	0	0.031	0.019	57.003	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	399	ARG	1	0.954	0.976	56.136	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.035	-0.020	58.568	0.001	0.001	0.000	0.000	0.000	0.000
366	A	401	ALA	0	-0.034	0.016	62.023	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	402	THR	0	0.011	-0.027	63.842	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	403	LEU	0	0.031	-0.009	64.789	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	404	ARG	1	0.953	0.984	66.997	-0.034	-0.034	0.000	0.000	0.000	0.000
370	A	405	GLN	0	0.083	0.067	66.385	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	ARG	1	0.764	0.871	58.705	-0.044	-0.044	0.000	0.000	0.000	0.000
372	A	407	ALA	0	0.058	0.048	63.944	0.000	0.000	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.849	-0.938	66.515	0.032	0.032	0.000	0.000	0.000	0.000
374	A	409	ALA	0	0.017	0.011	64.299	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	410	LEU	0	-0.008	-0.012	59.715	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	THR	0	0.014	-0.002	63.662	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	412	ALA	0	-0.039	-0.020	66.317	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	413	ILE	0	-0.044	-0.020	59.638	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	ALA	0	0.035	0.027	62.746	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	415	HIS	0	0.021	0.010	63.693	0.001	0.001	0.000	0.000	0.000	0.000
381	A	416	PRO	0	-0.011	-0.018	65.272	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	ASP	-1	-0.867	-0.932	68.895	0.010	0.010	0.000	0.000	0.000	0.000
383	A	418	PHE	0	0.000	-0.013	65.988	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	ARG	1	0.820	0.932	65.773	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	420	PRO	0	0.033	0.014	70.205	0.001	0.001	0.000	0.000	0.000	0.000
386	A	421	ALA	0	0.006	0.004	70.887	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	LEU	0	-0.032	-0.018	65.950	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	GLU	-1	-0.895	-0.960	70.079	0.024	0.024	0.000	0.000	0.000	0.000
389	A	424	GLU	-1	-0.935	-0.965	72.874	0.016	0.016	0.000	0.000	0.000	0.000
390	A	425	GLU	-1	-0.823	-0.900	69.412	0.018	0.018	0.000	0.000	0.000	0.000
391	A	426	ILE	0	-0.026	-0.017	69.151	0.001	0.001	0.000	0.000	0.000	0.000
392	A	427	ARG	1	0.955	0.977	72.665	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	428	ARG	1	0.858	0.937	73.523	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.786	0.879	69.043	-0.022	-0.022	0.000	0.000	0.000	0.000
395	A	430	PHE	0	-0.042	0.002	71.080	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)