FMO DATABASE

FMODB ID: 2JR5R

Calculation Name: 2YIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YIJ

Chain ID: A

ChEMBL ID:

UniProt ID: O49523

Base Structure: X-ray

Registration Date: 2023-06-22

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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7368387.322556
FMO2-HF: Nuclear repulsion	7210108.713054
FMO2-HF: Total energy	-158278.609501
FMO2-MP2: Total energy	-158743.393809

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:19:PHE)

Summations of interaction energy for fragment #1(A:19:PHE)

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.
-31.409	-13.809	10.688	-8.879	-19.409	-0.053

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.009

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	21	LYS	1	0.930	0.944	3.585	-5.958	-3.559	-0.002	-1.204	-1.193	0.004
4	A	22	ARG	1	0.819	0.872	3.428	-3.276	-2.403	0.016	-0.269	-0.620	0.001
5	A	23	TRP	0	0.019	0.026	4.293	-0.960	-0.611	-0.001	-0.074	-0.274	0.000
6	A	24	ARG	1	0.888	0.935	5.192	-0.716	-0.584	-0.001	-0.006	-0.125	0.000
7	A	25	ASP	-1	-0.879	-0.924	7.793	0.586	0.586	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.035	-0.013	2.485	-1.433	-0.376	1.156	-0.556	-1.657	-0.002
9	A	27	SER	0	0.023	0.019	6.411	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	28	GLY	0	0.049	0.038	8.791	0.003	0.003	0.000	0.000	0.000	0.000
11	A	29	GLN	0	-0.016	-0.030	11.276	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	30	ASN	0	0.030	0.010	13.097	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	31	HIS	0	-0.049	-0.054	14.779	0.017	0.017	0.000	0.000	0.000	0.000
14	A	32	TRP	0	-0.009	-0.013	8.943	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	33	LYS	1	0.911	0.958	12.933	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.019	-0.010	14.741	0.052	0.052	0.000	0.000	0.000	0.000
17	A	35	MET	0	-0.058	-0.019	8.323	0.055	0.055	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.023	0.026	10.830	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.004	0.010	13.305	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	38	PRO	0	-0.006	-0.021	14.429	0.047	0.047	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.026	-0.006	9.137	0.041	0.041	0.000	0.000	0.000	0.000
22	A	40	ASP	-1	-0.786	-0.875	6.861	0.191	0.191	0.000	0.000	0.000	0.000
23	A	41	GLN	0	0.037	-0.005	5.292	0.276	0.276	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.811	-0.890	3.202	-0.516	1.115	0.313	-0.578	-1.366	0.005
25	A	43	LEU	0	-0.030	-0.018	2.431	-5.456	-4.282	1.658	-0.939	-1.892	-0.018
26	A	44	ARG	1	0.813	0.904	5.073	0.937	1.008	-0.001	-0.004	-0.066	0.000
27	A	45	GLU	-1	-0.859	-0.932	2.312	-10.666	-8.185	2.627	-2.002	-3.106	-0.023
28	A	46	TYR	0	-0.040	-0.027	2.336	-1.476	1.044	1.422	-1.145	-2.797	-0.003
29	A	47	ILE	0	0.011	0.005	3.643	0.691	0.802	0.017	-0.020	-0.108	0.000
30	A	48	ILE	0	0.005	0.003	6.821	0.323	0.323	0.000	0.000	0.000	0.000
31	A	49	HIS	1	0.849	0.936	5.425	0.361	0.361	0.000	0.000	0.000	0.000
32	A	50	TYR	0	-0.023	-0.051	6.005	0.229	0.229	0.000	0.000	0.000	0.000
33	A	51	GLY	0	0.044	0.012	9.717	0.086	0.086	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.796	-0.887	10.232	-0.667	-0.667	0.000	0.000	0.000	0.000
35	A	53	MET	0	-0.021	0.010	11.238	0.078	0.078	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.050	0.061	13.714	0.044	0.044	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.021	-0.040	15.369	0.017	0.017	0.000	0.000	0.000	0.000
38	A	56	ALA	0	-0.005	-0.005	16.265	0.023	0.023	0.000	0.000	0.000	0.000
39	A	57	GLY	0	0.017	0.006	18.031	0.025	0.025	0.000	0.000	0.000	0.000
40	A	58	TYR	0	-0.050	-0.055	19.807	0.022	0.022	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.813	-0.888	20.204	-0.263	-0.263	0.000	0.000	0.000	0.000
42	A	60	THR	0	0.023	0.017	22.227	0.007	0.007	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.032	0.003	24.055	0.014	0.014	0.000	0.000	0.000	0.000
44	A	62	ASN	0	-0.022	-0.020	26.423	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	63	ILE	0	0.011	-0.009	28.205	0.006	0.006	0.000	0.000	0.000	0.000
46	A	64	ASN	0	-0.009	-0.010	31.016	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	THR	0	0.076	0.028	34.303	0.004	0.004	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.821	-0.872	37.083	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	67	SER	0	-0.045	-0.045	36.013	0.007	0.007	0.000	0.000	0.000	0.000
50	A	68	GLN	0	0.013	-0.024	38.181	0.003	0.003	0.000	0.000	0.000	0.000
51	A	69	PHE	0	-0.001	-0.020	34.046	0.004	0.004	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.010	0.024	33.480	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.068	0.038	31.527	0.006	0.006	0.000	0.000	0.000	0.000
54	A	72	ALA	0	-0.016	-0.008	30.566	0.003	0.003	0.000	0.000	0.000	0.000
55	A	73	SER	0	-0.010	-0.011	26.214	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.011	-0.005	26.989	0.009	0.009	0.000	0.000	0.000	0.000
57	A	75	TYR	0	-0.012	-0.003	23.729	0.010	0.010	0.000	0.000	0.000	0.000
58	A	76	SER	0	-0.045	-0.035	26.897	0.004	0.004	0.000	0.000	0.000	0.000
59	A	77	ARG	1	0.775	0.851	23.198	0.034	0.034	0.000	0.000	0.000	0.000
60	A	78	LYS	1	0.813	0.895	22.233	0.076	0.076	0.000	0.000	0.000	0.000
61	A	79	ASP	-1	-0.797	-0.895	20.926	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.006	0.016	18.638	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	81	PHE	0	0.060	0.007	15.735	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.001	0.009	17.651	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.798	0.890	19.188	0.091	0.091	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.027	-0.001	17.610	0.000	0.000	0.000	0.000	0.000	0.000
67	A	85	GLY	0	-0.009	-0.003	17.804	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.081	-0.039	12.823	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.849	-0.924	13.675	-0.160	-0.160	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.027	0.001	13.345	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.001	0.008	11.592	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.811	0.895	9.327	0.447	0.447	0.000	0.000	0.000	0.000
73	A	91	PRO	0	0.044	0.022	6.366	0.157	0.157	0.000	0.000	0.000	0.000
74	A	92	TYR	0	0.021	0.003	2.386	-1.862	0.955	2.892	-1.268	-4.441	-0.008
75	A	93	THR	0	-0.016	-0.005	6.994	0.147	0.147	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.840	0.936	9.653	0.116	0.116	0.000	0.000	0.000	0.000
77	A	95	TYR	0	0.009	-0.027	8.792	0.072	0.072	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.939	0.969	13.569	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	97	VAL	0	0.007	0.006	17.292	0.011	0.011	0.000	0.000	0.000	0.000
80	A	98	THR	0	-0.099	-0.084	19.405	0.002	0.002	0.000	0.000	0.000	0.000
81	A	99	LYS	1	0.831	0.912	21.924	0.025	0.025	0.000	0.000	0.000	0.000
82	A	100	PHE	0	0.019	0.008	22.867	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	101	ILE	0	-0.010	0.007	23.477	0.010	0.010	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.016	-0.014	26.303	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	103	ALA	0	0.009	0.010	29.057	0.005	0.005	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.003	-0.030	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	105	SER	0	-0.007	-0.026	33.694	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	ASP	-1	-0.856	-0.925	36.211	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.072	-0.028	37.349	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	HIS	0	-0.004	0.009	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	VAL	0	0.000	-0.008	34.208	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.051	0.035	33.491	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.806	-0.898	34.058	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.136	-0.042	29.903	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.004	-0.029	29.199	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.004	0.003	30.506	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	115	LEU	0	-0.001	0.026	31.461	0.001	0.001	0.000	0.000	0.000	0.000
98	A	116	PHE	0	0.049	0.010	33.978	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.079	-0.019	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	118	ILE	0	0.053	0.019	39.271	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.085	-0.032	42.037	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ARG	1	0.839	0.919	43.689	0.052	0.052	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.759	-0.886	39.623	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	122	GLY	0	-0.001	0.022	40.501	0.003	0.003	0.000	0.000	0.000	0.000
105	A	123	TRP	0	-0.083	-0.045	32.897	0.004	0.004	0.000	0.000	0.000	0.000
106	A	124	SER	0	-0.010	-0.027	36.674	0.004	0.004	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.780	0.901	38.696	0.044	0.044	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.742	-0.870	38.654	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.073	-0.004	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	128	ASN	0	0.019	-0.007	30.289	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	129	TRP	0	-0.036	-0.006	21.827	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	130	MET	0	-0.013	-0.018	25.895	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.065	0.027	22.400	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.090	-0.046	16.229	0.011	0.011	0.000	0.000	0.000	0.000
115	A	133	VAL	0	0.032	0.020	18.811	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.002	-0.001	15.686	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.013	0.016	14.182	0.010	0.010	0.000	0.000	0.000	0.000
118	A	136	THR	0	0.007	0.010	8.878	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	137	ASP	-1	-0.783	-0.886	12.226	0.031	0.031	0.000	0.000	0.000	0.000
120	A	138	ASP	-1	-0.810	-0.902	12.093	0.149	0.149	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.036	-0.010	10.435	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.044	0.005	8.226	0.015	0.015	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.028	-0.025	7.249	0.064	0.064	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.032	-0.005	7.995	0.067	0.067	0.000	0.000	0.000	0.000
125	A	143	LEU	0	-0.062	-0.031	4.622	-0.042	0.136	-0.001	-0.017	-0.160	0.000
126	A	144	LEU	0	-0.006	-0.007	2.722	-1.972	-0.245	0.594	-0.794	-1.528	-0.009
127	A	145	GLY	0	-0.020	-0.010	4.408	-0.248	-0.168	-0.001	-0.003	-0.076	0.000
128	A	146	ARG	1	0.768	0.878	5.169	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	147	ARG	1	0.750	0.832	9.047	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.716	-0.791	8.494	0.016	0.016	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.018	0.000	10.642	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.024	-0.009	11.694	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	151	VAL	0	0.004	0.000	14.309	0.007	0.007	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.055	-0.052	16.534	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	153	TRP	0	0.014	0.014	17.984	0.016	0.016	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.750	0.866	20.392	0.097	0.097	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.008	0.005	22.554	0.007	0.007	0.000	0.000	0.000	0.000
138	A	156	SER	0	0.004	-0.007	23.376	0.015	0.015	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.028	-0.014	25.833	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	158	GLN	0	-0.024	-0.043	28.333	0.004	0.004	0.000	0.000	0.000	0.000
141	A	159	PRO	0	0.002	0.024	31.097	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.042	-0.011	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.809	-0.933	29.724	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	162	TRP	0	-0.129	-0.066	31.096	0.004	0.004	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.016	-0.012	35.657	0.001	0.001	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.883	-0.938	37.744	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	165	ASP	-1	-0.915	-0.938	37.249	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	166	PHE	0	-0.027	-0.026	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	167	GLU	-1	-0.977	-1.010	38.157	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	168	PHE	0	-0.012	-0.001	34.303	0.003	0.003	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.063	0.037	36.203	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	170	LEU	0	-0.047	-0.021	33.819	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.014	-0.007	35.383	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.006	-0.013	35.720	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.032	0.015	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	ILE	0	0.043	0.032	34.024	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.914	0.948	35.892	0.017	0.017	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.028	0.000	29.135	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	PHE	0	0.040	0.006	27.120	0.003	0.003	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.030	0.027	32.115	0.005	0.005	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.921	-0.984	35.620	0.007	0.007	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.818	0.893	30.272	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	181	ASN	0	-0.047	-0.027	31.425	0.003	0.003	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.833	-0.906	35.013	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.029	-0.016	36.703	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	184	VAL	0	-0.064	-0.007	31.008	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLN	0	-0.055	-0.031	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.026	-0.022	28.875	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.059	0.045	30.660	0.005	0.005	0.000	0.000	0.000	0.000
170	A	188	GLN	0	0.022	0.007	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.057	0.031	33.038	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	TRP	0	-0.029	-0.043	28.035	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	TYR	0	0.022	0.002	29.894	0.003	0.003	0.000	0.000	0.000	0.000
174	A	192	SER	0	0.007	-0.004	31.984	0.004	0.004	0.000	0.000	0.000	0.000
175	A	193	ILE	0	0.012	0.021	28.527	0.002	0.002	0.000	0.000	0.000	0.000
176	A	194	TYR	0	-0.057	-0.055	25.140	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	MET	0	-0.053	-0.031	29.568	0.005	0.005	0.000	0.000	0.000	0.000
178	A	196	SER	0	-0.003	0.010	32.935	0.005	0.005	0.000	0.000	0.000	0.000
179	A	197	GLN	0	-0.090	-0.061	34.741	0.000	0.000	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.809	-0.906	37.345	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.896	-0.932	39.507	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.809	0.883	41.968	0.028	0.028	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.028	0.031	36.861	0.000	0.000	0.000	0.000	0.000	0.000
184	A	202	PRO	0	-0.043	-0.034	37.203	0.002	0.002	0.000	0.000	0.000	0.000
185	A	203	PHE	0	0.004	0.005	32.946	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	THR	0	0.037	0.015	32.929	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	205	LYS	1	0.898	0.972	35.108	0.027	0.027	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.046	-0.017	32.709	0.004	0.004	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.033	0.016	31.521	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.030	0.008	27.725	0.001	0.001	0.000	0.000	0.000	0.000
191	A	209	ARG	1	0.844	0.899	26.937	0.012	0.012	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.842	-0.920	26.961	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	211	GLN	0	-0.087	-0.046	27.395	0.002	0.002	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.032	0.018	21.694	0.004	0.004	0.000	0.000	0.000	0.000
195	A	213	LEU	0	-0.024	-0.004	23.428	0.008	0.008	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.819	0.886	25.108	0.012	0.012	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.803	-0.868	21.635	0.005	0.005	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.030	0.008	19.320	0.009	0.009	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.037	0.024	21.227	0.013	0.013	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.748	0.849	23.897	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.018	-0.010	17.925	0.010	0.010	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.028	0.007	18.178	0.017	0.017	0.000	0.000	0.000	0.000
203	A	221	GLU	-1	-0.845	-0.923	20.279	0.087	0.087	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.857	0.936	19.682	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	223	TYR	0	-0.004	-0.011	17.043	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	224	LYS	1	0.872	0.946	18.372	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.877	-0.947	20.575	0.152	0.152	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.853	-0.889	14.599	0.220	0.220	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.839	-0.906	12.371	0.311	0.311	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.018	-0.006	13.011	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	SER	0	0.022	0.018	10.434	0.025	0.025	0.000	0.000	0.000	0.000
212	A	230	ILE	0	0.005	0.003	12.748	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	231	THR	0	-0.056	-0.040	9.461	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	232	ILE	0	-0.024	-0.012	12.429	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	233	CYS	0	-0.025	0.001	13.230	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.076	0.027	15.299	0.028	0.028	0.000	0.000	0.000	0.000
217	A	235	HIS	0	0.015	0.017	17.320	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	236	SER	0	0.006	0.008	19.486	0.026	0.026	0.000	0.000	0.000	0.000
219	A	237	LEU	0	0.039	0.028	22.983	0.005	0.005	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.070	0.029	21.521	0.010	0.010	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.077	-0.022	19.321	0.001	0.001	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.067	0.038	20.287	0.010	0.010	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.007	0.001	23.320	0.012	0.012	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.011	-0.007	17.997	0.013	0.013	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.017	-0.018	19.967	0.012	0.012	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.010	0.007	21.033	0.016	0.016	0.000	0.000	0.000	0.000
227	A	245	SER	0	0.005	-0.005	21.587	0.013	0.013	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.017	0.005	18.532	0.013	0.013	0.000	0.000	0.000	0.000
229	A	247	THR	0	-0.023	-0.032	20.305	0.016	0.016	0.000	0.000	0.000	0.000
230	A	248	ASP	-1	-0.739	-0.818	23.233	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	249	ILE	0	-0.020	-0.018	20.134	0.011	0.011	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.011	0.006	19.852	0.011	0.011	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.005	0.009	23.007	0.008	0.008	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.082	-0.046	26.468	0.006	0.006	0.000	0.000	0.000	0.000
235	A	253	GLY	0	0.000	0.015	24.864	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	TYR	0	-0.015	-0.012	24.181	0.006	0.006	0.000	0.000	0.000	0.000
237	A	255	ASN	0	-0.073	-0.044	19.349	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	256	ARG	1	0.892	0.950	20.323	-0.076	-0.076	0.000	0.000	0.000	0.000
239	A	257	PRO	0	0.009	0.019	21.085	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.972	0.988	23.697	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.065	-0.033	26.726	0.000	0.000	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.785	0.872	23.308	-0.136	-0.136	0.000	0.000	0.000	0.000
243	A	261	PRO	0	0.075	0.045	24.603	0.005	0.005	0.000	0.000	0.000	0.000
244	A	262	ASP	-1	-0.847	-0.906	24.876	0.128	0.128	0.000	0.000	0.000	0.000
245	A	263	LYS	1	0.845	0.926	17.850	-0.195	-0.195	0.000	0.000	0.000	0.000
246	A	264	SER	0	-0.016	-0.012	19.878	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	265	CYS	0	-0.070	-0.011	15.301	0.018	0.018	0.000	0.000	0.000	0.000
248	A	266	PRO	0	-0.002	0.001	12.661	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	267	VAL	0	-0.001	-0.009	14.459	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.001	-0.009	10.487	0.014	0.014	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.004	0.005	13.130	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.025	-0.008	8.139	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	271	VAL	0	-0.027	-0.006	12.943	0.000	0.000	0.000	0.000	0.000	0.000
254	A	272	PHE	0	-0.019	-0.006	10.948	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	273	ALA	0	0.016	-0.003	16.997	0.024	0.024	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.003	-0.016	20.120	0.016	0.016	0.000	0.000	0.000	0.000
257	A	275	PRO	0	-0.019	0.026	21.840	0.002	0.002	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.780	0.865	24.801	0.088	0.088	0.000	0.000	0.000	0.000
259	A	277	VAL	0	0.006	0.001	24.161	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.063	0.020	27.528	0.005	0.005	0.000	0.000	0.000	0.000
261	A	279	ASP	-1	-0.744	-0.860	30.308	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	280	SER	0	-0.043	-0.041	31.137	0.000	0.000	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.796	-0.884	31.861	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.031	0.019	25.051	0.004	0.004	0.000	0.000	0.000	0.000
265	A	283	ARG	1	0.936	0.968	26.857	0.031	0.031	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.777	0.882	27.691	0.012	0.012	0.000	0.000	0.000	0.000
267	A	285	LEU	0	0.024	0.028	27.688	0.006	0.006	0.000	0.000	0.000	0.000
268	A	286	PHE	0	0.032	-0.003	19.612	0.005	0.005	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.115	-0.072	24.081	0.005	0.005	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.003	0.013	25.822	0.008	0.008	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.049	-0.022	23.176	0.006	0.006	0.000	0.000	0.000	0.000
272	A	290	GLU	-1	-0.870	-0.936	21.756	0.117	0.117	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.834	-0.901	18.874	0.112	0.112	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.022	0.004	17.583	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	293	ARG	1	0.806	0.905	14.065	-0.076	-0.076	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.027	0.000	15.679	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	295	LEU	0	-0.011	0.005	11.156	0.005	0.005	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.855	0.922	14.749	0.097	0.097	0.000	0.000	0.000	0.000
279	A	297	THR	0	0.012	0.008	13.279	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	298	ARG	1	0.884	0.918	15.591	0.191	0.191	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.026	-0.004	19.060	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	300	LEU	0	-0.003	-0.012	20.430	0.027	0.027	0.000	0.000	0.000	0.000
283	A	301	PRO	0	-0.075	-0.023	23.108	0.019	0.019	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.756	-0.846	22.887	-0.191	-0.191	0.000	0.000	0.000	0.000
285	A	303	VAL	0	0.047	0.017	25.178	0.004	0.004	0.000	0.000	0.000	0.000
286	A	304	ILE	0	0.029	0.035	25.441	0.010	0.010	0.000	0.000	0.000	0.000
287	A	305	PRO	0	-0.027	-0.025	22.715	0.010	0.010	0.000	0.000	0.000	0.000
288	A	306	ILE	0	-0.063	-0.013	25.226	0.009	0.009	0.000	0.000	0.000	0.000
289	A	307	TYR	0	0.008	0.017	28.596	0.012	0.012	0.000	0.000	0.000	0.000
290	A	308	PRO	0	0.049	0.012	28.723	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	309	PRO	0	-0.002	0.009	31.725	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	ILE	0	-0.001	-0.009	33.406	0.004	0.004	0.000	0.000	0.000	0.000
293	A	311	GLY	0	0.006	0.006	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	TYR	0	-0.008	-0.004	30.715	0.003	0.003	0.000	0.000	0.000	0.000
295	A	313	SER	0	-0.081	-0.045	28.966	0.004	0.004	0.000	0.000	0.000	0.000
296	A	314	GLU	-1	-0.832	-0.880	24.101	-0.084	-0.084	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.004	-0.008	22.155	0.012	0.012	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.010	0.010	19.384	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	317	ASP	-1	-0.853	-0.906	16.277	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	318	GLU	-1	-0.886	-0.951	17.413	-0.184	-0.184	0.000	0.000	0.000	0.000
301	A	319	PHE	0	0.012	0.000	12.155	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.008	-0.006	15.877	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	321	ILE	0	-0.018	0.008	14.574	-0.031	-0.031	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.754	-0.878	17.899	-0.183	-0.183	0.000	0.000	0.000	0.000
305	A	323	THR	0	0.032	0.013	19.079	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	324	ARG	1	0.842	0.897	21.185	0.183	0.183	0.000	0.000	0.000	0.000
307	A	325	LYS	1	0.760	0.880	20.980	0.254	0.254	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.018	-0.011	20.067	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	327	PRO	0	-0.006	-0.002	20.883	0.022	0.022	0.000	0.000	0.000	0.000
310	A	328	TYR	0	0.037	0.008	18.911	0.007	0.007	0.000	0.000	0.000	0.000
311	A	329	MET	0	-0.026	0.008	21.844	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	330	LYS	1	0.785	0.874	24.421	0.195	0.195	0.000	0.000	0.000	0.000
313	A	331	SER	0	-0.034	-0.008	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	PRO	0	0.012	-0.001	30.121	0.006	0.006	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.024	0.014	28.556	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	334	ASN	0	-0.012	-0.018	28.909	0.011	0.011	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.083	0.036	28.196	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	336	ALA	0	0.080	0.047	26.922	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	337	THR	0	-0.024	-0.014	25.334	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.038	-0.021	23.824	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	339	HIS	0	0.057	0.039	22.650	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	340	CYS	0	-0.044	-0.001	21.650	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	341	LEU	0	0.039	0.029	15.210	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.689	-0.855	15.686	-0.562	-0.562	0.000	0.000	0.000	0.000
325	A	343	GLY	0	0.014	0.009	17.096	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	344	TYR	0	-0.068	-0.059	15.661	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.045	-0.007	11.657	-0.059	-0.059	0.000	0.000	0.000	0.000
328	A	346	HIS	0	0.025	0.024	12.801	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	347	GLY	0	0.032	0.005	15.004	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	348	VAL	0	-0.013	-0.014	9.384	0.003	0.003	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.008	0.005	10.424	-0.111	-0.111	0.000	0.000	0.000	0.000
332	A	350	GLY	0	0.012	0.007	11.499	-0.045	-0.045	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.009	0.007	13.129	0.098	0.098	0.000	0.000	0.000	0.000
334	A	352	GLN	0	-0.085	-0.054	13.462	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.019	0.024	16.577	0.049	0.049	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.021	-0.024	18.611	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	355	ASN	0	0.012	0.018	21.425	0.018	0.018	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.923	0.949	24.553	0.109	0.109	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.030	-0.020	26.182	0.006	0.006	0.000	0.000	0.000	0.000
340	A	358	ASP	-1	-0.772	-0.861	20.757	-0.190	-0.190	0.000	0.000	0.000	0.000
341	A	359	LEU	0	0.011	0.005	19.472	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	PHE	0	0.008	0.003	17.090	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.805	0.871	13.630	0.587	0.587	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.003	0.008	13.583	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.746	-0.836	9.626	-0.631	-0.631	0.000	0.000	0.000	0.000
346	A	364	VAL	0	-0.005	0.008	6.333	-0.270	-0.270	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.926	-0.950	9.183	-0.651	-0.651	0.000	0.000	0.000	0.000
348	A	366	ARG	1	0.723	0.820	10.879	0.795	0.795	0.000	0.000	0.000	0.000
349	A	367	ALA	0	0.010	-0.002	12.695	0.072	0.072	0.000	0.000	0.000	0.000
350	A	368	ILE	0	0.057	0.016	16.346	0.018	0.018	0.000	0.000	0.000	0.000
351	A	369	GLY	0	0.037	0.018	18.553	0.021	0.021	0.000	0.000	0.000	0.000
352	A	370	LEU	0	-0.009	0.005	15.073	0.034	0.034	0.000	0.000	0.000	0.000
353	A	371	VAL	0	0.000	-0.007	18.950	0.019	0.019	0.000	0.000	0.000	0.000
354	A	372	ASN	0	-0.011	0.000	20.703	0.014	0.014	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.824	0.933	18.234	0.356	0.356	0.000	0.000	0.000	0.000
356	A	374	SER	0	0.028	0.005	23.488	0.013	0.013	0.000	0.000	0.000	0.000
357	A	375	VAL	0	-0.041	-0.025	24.358	0.017	0.017	0.000	0.000	0.000	0.000
358	A	376	ASP	-1	-0.817	-0.903	27.012	-0.190	-0.190	0.000	0.000	0.000	0.000
359	A	377	GLY	0	-0.010	-0.009	25.023	0.009	0.009	0.000	0.000	0.000	0.000
360	A	378	LEU	0	-0.012	0.000	21.455	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.866	0.926	25.383	0.228	0.228	0.000	0.000	0.000	0.000
362	A	380	ASP	-1	-0.809	-0.891	27.968	-0.175	-0.175	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.885	-0.957	29.440	-0.178	-0.178	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.087	-0.039	25.030	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	383	MET	0	-0.046	-0.026	26.721	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	384	VAL	0	-0.033	-0.003	23.587	0.003	0.003	0.000	0.000	0.000	0.000
367	A	385	PRO	0	0.017	0.007	26.967	0.003	0.003	0.000	0.000	0.000	0.000
368	A	386	GLY	0	0.035	0.005	27.466	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.867	0.930	27.546	0.161	0.161	0.000	0.000	0.000	0.000
370	A	388	TRP	0	-0.001	0.006	20.895	0.009	0.009	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.852	0.925	22.543	0.209	0.209	0.000	0.000	0.000	0.000
372	A	390	VAL	0	-0.028	-0.012	26.118	0.009	0.009	0.000	0.000	0.000	0.000
373	A	391	LEU	0	0.050	0.035	28.494	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	392	LYS	1	0.997	0.984	30.399	0.116	0.116	0.000	0.000	0.000	0.000
375	A	393	ASN	0	-0.037	-0.026	32.707	0.001	0.001	0.000	0.000	0.000	0.000
376	A	394	LYS	1	0.838	0.899	33.755	0.103	0.103	0.000	0.000	0.000	0.000
377	A	395	GLY	0	0.052	0.021	34.203	0.000	0.000	0.000	0.000	0.000	0.000
378	A	396	MET	0	-0.073	-0.003	34.935	0.005	0.005	0.000	0.000	0.000	0.000
379	A	397	ALA	0	0.012	-0.005	37.013	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	398	GLN	0	-0.014	0.008	39.049	0.003	0.003	0.000	0.000	0.000	0.000
381	A	399	GLN	0	0.012	0.004	39.670	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	ASP	-1	-0.912	-0.965	42.989	-0.057	-0.057	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.885	-0.913	45.222	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	402	GLY	0	-0.050	-0.021	46.887	0.001	0.001	0.000	0.000	0.000	0.000
385	A	403	SER	0	-0.076	-0.056	46.520	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	404	TRP	0	-0.067	-0.057	40.271	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	405	GLU	-1	-0.926	-0.950	41.515	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	406	LEU	0	-0.032	-0.024	36.735	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	407	VAL	0	-0.019	-0.008	34.954	0.002	0.002	0.000	0.000	0.000	0.000
390	A	408	ASP	-1	-0.769	-0.860	32.897	-0.096	-0.096	0.000	0.000	0.000	0.000
391	A	409	HIS	1	0.839	0.904	31.216	0.075	0.075	0.000	0.000	0.000	0.000
392	A	410	GLU	-1	-0.738	-0.817	27.866	-0.094	-0.094	0.000	0.000	0.000	0.000
393	A	411	ILE	0	-0.024	-0.013	31.986	0.002	0.002	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.774	-0.887	27.530	-0.060	-0.060	0.000	0.000	0.000	0.000
395	A	413	ASP	-1	-0.830	-0.901	31.128	-0.037	-0.037	0.000	0.000	0.000	0.000
396	A	414	ASN	0	-0.037	-0.028	27.234	0.001	0.001	0.000	0.000	0.000	0.000
397	A	415	GLU	-1	-0.883	-0.942	29.397	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	416	ASP	-1	-0.836	-0.882	27.839	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	417	LEU	0	-0.020	0.018	23.116	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)