FMO DATABASE

FMODB ID: 85ZRY

Calculation Name: 3I3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RL34

Base Structure: X-ray

Registration Date: 2023-09-20

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6352872.740037
FMO2-HF: Nuclear repulsion	6206649.186015
FMO2-HF: Total energy	-146223.554022
FMO2-MP2: Total energy	-146658.276213

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:39:PRO)

Summations of interaction energy for fragment #1(A:39:PRO)

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.
-6.152	-1.894	0.593	-1.992	-2.859	0.012

Interaction energy analysis for fragmet #1(A:39:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.041

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	41	THR	0	-0.045	-0.001	2.851	-4.923	-1.052	0.576	-1.917	-2.530	0.012
4	A	42	LEU	0	0.043	0.039	4.648	1.327	1.447	-0.001	-0.011	-0.108	0.000
5	A	43	VAL	0	-0.041	-0.036	5.635	0.310	0.310	0.000	0.000	0.000	0.000
6	A	44	VAL	0	0.026	0.016	8.458	-0.280	-0.280	0.000	0.000	0.000	0.000
7	A	45	HIS	0	-0.056	-0.046	12.192	0.069	0.069	0.000	0.000	0.000	0.000
8	A	46	THR	0	-0.018	-0.024	14.535	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	47	GLN	0	0.097	0.029	17.909	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	48	LEU	0	-0.097	-0.028	20.882	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.044	0.003	19.541	0.062	0.062	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.033	-0.011	20.551	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	51	THR	0	0.044	0.011	23.296	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	52	ALA	0	0.035	0.048	24.673	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	53	PRO	0	-0.001	-0.019	26.602	0.007	0.007	0.000	0.000	0.000	0.000
16	A	54	GLY	0	0.088	0.040	26.932	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	55	SER	0	-0.017	-0.019	23.530	0.023	0.023	0.000	0.000	0.000	0.000
18	A	56	PRO	0	0.021	0.011	23.503	0.023	0.023	0.000	0.000	0.000	0.000
19	A	57	THR	0	0.068	0.035	24.753	0.005	0.005	0.000	0.000	0.000	0.000
20	A	58	TYR	0	-0.015	-0.033	15.991	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	59	LEU	0	-0.027	-0.010	18.945	0.037	0.037	0.000	0.000	0.000	0.000
22	A	60	ALA	0	0.055	0.035	20.315	0.017	0.017	0.000	0.000	0.000	0.000
23	A	61	ALA	0	0.001	-0.002	21.530	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	62	VAL	0	-0.025	-0.013	15.198	0.017	0.017	0.000	0.000	0.000	0.000
25	A	63	ASP	-1	-0.837	-0.909	17.049	0.463	0.463	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.774	0.874	18.936	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.010	0.006	13.223	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	66	ARG	1	0.833	0.890	12.333	-0.725	-0.725	0.000	0.000	0.000	0.000
29	A	67	GLU	-1	-0.864	-0.909	16.362	0.148	0.148	0.000	0.000	0.000	0.000
30	A	68	GLU	-1	-0.812	-0.877	19.682	0.164	0.164	0.000	0.000	0.000	0.000
31	A	69	ASN	0	-0.066	-0.027	15.055	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	70	PRO	0	0.058	0.028	14.695	0.047	0.047	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.017	0.027	12.599	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	72	VAL	0	-0.075	-0.044	10.376	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	73	LYS	1	0.786	0.882	5.540	0.169	0.169	0.000	0.000	0.000	0.000
36	A	74	ILE	0	0.039	0.029	8.149	0.305	0.305	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.921	0.975	6.648	-2.025	-2.025	0.000	0.000	0.000	0.000
38	A	76	ASN	0	0.049	0.031	9.816	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	77	LEU	0	-0.022	-0.008	9.361	0.048	0.048	0.000	0.000	0.000	0.000
40	A	78	VAL	0	0.006	0.004	13.517	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	79	ASN	0	-0.042	-0.009	17.132	0.042	0.042	0.000	0.000	0.000	0.000
42	A	80	GLY	0	0.056	0.020	19.925	0.002	0.002	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.879	-0.943	23.409	0.228	0.228	0.000	0.000	0.000	0.000
44	A	82	ASP	-1	-0.824	-0.911	21.362	0.316	0.316	0.000	0.000	0.000	0.000
45	A	83	LEU	0	-0.020	-0.002	18.010	0.007	0.007	0.000	0.000	0.000	0.000
46	A	84	ALA	0	0.049	0.022	19.189	0.034	0.034	0.000	0.000	0.000	0.000
47	A	85	GLN	0	0.070	0.027	19.941	0.020	0.020	0.000	0.000	0.000	0.000
48	A	86	VAL	0	-0.033	0.001	16.030	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	87	TYR	0	-0.028	-0.023	13.628	0.059	0.059	0.000	0.000	0.000	0.000
50	A	88	GLU	-1	-0.834	-0.903	15.557	0.258	0.258	0.000	0.000	0.000	0.000
51	A	89	THR	0	-0.034	-0.031	16.581	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	90	SER	0	-0.084	-0.063	11.756	0.018	0.018	0.000	0.000	0.000	0.000
53	A	91	ARG	1	0.886	0.931	12.334	-0.249	-0.249	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.021	-0.007	14.301	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.040	-0.013	12.318	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	94	ARG	1	0.883	0.951	10.858	-0.137	-0.137	0.000	0.000	0.000	0.000
57	A	95	LYS	1	0.840	0.906	7.669	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.767	-0.861	8.653	0.678	0.678	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.018	0.014	8.920	0.178	0.178	0.000	0.000	0.000	0.000
60	A	98	ASP	-1	-0.770	-0.840	6.772	2.209	2.209	0.000	0.000	0.000	0.000
61	A	99	VAL	0	0.017	0.002	9.604	-0.226	-0.226	0.000	0.000	0.000	0.000
62	A	100	VAL	0	0.009	0.012	13.034	0.096	0.096	0.000	0.000	0.000	0.000
63	A	101	MET	0	-0.057	-0.010	15.934	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	102	VAL	0	0.048	0.026	19.015	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.007	0.018	21.943	0.004	0.004	0.000	0.000	0.000	0.000
66	A	104	LEU	0	0.022	0.022	24.886	0.010	0.010	0.000	0.000	0.000	0.000
67	A	105	TYR	0	-0.021	-0.025	24.568	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	106	ASP	-1	-0.766	-0.888	28.040	0.166	0.166	0.000	0.000	0.000	0.000
69	A	107	LYS	1	0.818	0.917	25.134	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	108	THR	0	0.036	0.005	22.336	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	109	LEU	0	-0.010	-0.006	24.548	0.000	0.000	0.000	0.000	0.000	0.000
72	A	110	ALA	0	0.038	0.023	26.181	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	111	TRP	0	-0.092	-0.055	18.821	0.008	0.008	0.000	0.000	0.000	0.000
74	A	112	THR	0	0.019	-0.004	22.070	0.005	0.005	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.849	-0.888	23.699	0.088	0.088	0.000	0.000	0.000	0.000
76	A	114	VAL	0	-0.031	-0.016	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	115	GLY	0	0.025	0.028	20.834	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	116	ALA	0	-0.059	-0.024	18.500	0.013	0.013	0.000	0.000	0.000	0.000
79	A	117	THR	0	-0.046	-0.019	17.123	0.057	0.057	0.000	0.000	0.000	0.000
80	A	118	VAL	0	-0.027	-0.020	16.564	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	119	ASP	-1	-0.756	-0.883	19.079	0.140	0.140	0.000	0.000	0.000	0.000
82	A	120	VAL	0	-0.005	-0.002	19.528	0.001	0.001	0.000	0.000	0.000	0.000
83	A	121	LYS	1	0.870	0.941	21.545	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	122	PRO	0	-0.014	-0.010	21.404	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	123	TYR	0	0.068	0.024	17.218	0.001	0.001	0.000	0.000	0.000	0.000
86	A	124	LEU	0	-0.023	-0.012	21.151	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	125	ASP	-1	-0.827	-0.895	23.846	0.087	0.087	0.000	0.000	0.000	0.000
88	A	126	ASP	-1	-0.934	-0.955	22.064	0.052	0.052	0.000	0.000	0.000	0.000
89	A	127	TRP	0	-0.005	-0.001	16.322	0.022	0.022	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.010	0.012	23.080	0.002	0.002	0.000	0.000	0.000	0.000
91	A	129	LEU	0	-0.018	-0.016	21.816	0.004	0.004	0.000	0.000	0.000	0.000
92	A	130	ARG	1	0.867	0.920	25.935	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	131	GLY	0	0.006	0.007	28.662	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.819	0.901	26.908	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.018	0.015	27.333	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	LEU	0	-0.005	0.005	30.054	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	135	PRO	0	-0.019	-0.024	32.938	0.004	0.004	0.000	0.000	0.000	0.000
98	A	136	ALA	0	0.041	0.023	34.584	0.001	0.001	0.000	0.000	0.000	0.000
99	A	137	ALA	0	0.022	0.014	30.811	0.002	0.002	0.000	0.000	0.000	0.000
100	A	138	LEU	0	-0.002	-0.010	29.427	0.007	0.007	0.000	0.000	0.000	0.000
101	A	139	ALA	0	-0.016	0.009	30.756	0.002	0.002	0.000	0.000	0.000	0.000
102	A	140	ASP	-1	-0.878	-0.946	32.427	0.117	0.117	0.000	0.000	0.000	0.000
103	A	141	TRP	0	-0.087	-0.053	24.240	0.009	0.009	0.000	0.000	0.000	0.000
104	A	142	THR	0	-0.065	-0.040	27.619	0.009	0.009	0.000	0.000	0.000	0.000
105	A	143	ASP	-1	-0.829	-0.907	27.944	0.121	0.121	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.891	-0.943	30.889	0.085	0.085	0.000	0.000	0.000	0.000
107	A	145	GLU	-1	-0.899	-0.935	30.080	0.084	0.084	0.000	0.000	0.000	0.000
108	A	146	GLY	0	-0.056	-0.019	31.270	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	147	ARG	1	0.674	0.800	25.381	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	148	VAL	0	-0.050	-0.033	24.864	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ARG	1	0.893	0.937	23.860	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	150	ALA	0	0.008	0.005	21.271	0.023	0.023	0.000	0.000	0.000	0.000
113	A	151	PHE	0	0.013	0.007	18.947	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	152	PRO	0	0.005	0.013	22.677	0.021	0.021	0.000	0.000	0.000	0.000
115	A	153	TYR	0	-0.027	-0.031	23.671	0.009	0.009	0.000	0.000	0.000	0.000
116	A	154	PHE	0	0.015	0.006	25.824	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	155	ALA	0	-0.018	0.001	28.074	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	156	THR	0	-0.068	-0.037	31.578	0.003	0.003	0.000	0.000	0.000	0.000
119	A	157	ASN	0	0.013	-0.005	34.669	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	158	TRP	0	-0.051	-0.035	37.294	0.008	0.008	0.000	0.000	0.000	0.000
121	A	159	PRO	0	0.044	0.035	40.567	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	160	VAL	0	-0.018	-0.004	44.144	0.002	0.002	0.000	0.000	0.000	0.000
123	A	161	ALA	0	-0.004	-0.006	46.086	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	TYR	0	0.017	-0.015	48.137	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	163	ASN	0	0.026	-0.009	51.754	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	164	ARG	1	0.847	0.909	53.000	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	165	ALA	0	0.058	0.024	55.860	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	166	LEU	0	-0.085	-0.037	54.460	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	167	LEU	0	0.009	0.002	55.969	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	168	ASP	-1	-0.816	-0.900	59.302	0.049	0.049	0.000	0.000	0.000	0.000
131	A	169	ARG	1	0.900	0.962	57.966	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	170	ALA	0	-0.037	-0.029	62.045	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	171	GLY	0	-0.006	0.012	63.808	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	172	VAL	0	-0.093	-0.048	59.967	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.869	-0.941	61.079	0.044	0.044	0.000	0.000	0.000	0.000
136	A	174	ALA	0	-0.019	-0.007	59.914	0.000	0.000	0.000	0.000	0.000	0.000
137	A	175	ILE	0	0.005	0.012	53.345	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	PRO	0	-0.060	-0.010	56.159	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	177	THR	0	0.005	-0.013	55.977	0.002	0.002	0.000	0.000	0.000	0.000
140	A	178	THR	0	0.053	0.019	56.657	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.059	0.021	58.155	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	ASP	-1	-0.866	-0.943	59.059	0.043	0.043	0.000	0.000	0.000	0.000
143	A	181	GLN	0	0.027	0.020	60.339	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	LEU	0	0.041	0.019	54.761	0.000	0.000	0.000	0.000	0.000	0.000
145	A	183	ILE	0	0.008	0.006	58.935	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	ALA	0	-0.029	-0.012	61.416	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.007	0.003	59.513	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	186	ALA	0	0.017	0.005	58.726	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.843	0.909	60.343	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	188	LYS	1	0.889	0.940	63.651	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	189	LEU	0	0.019	0.004	57.613	0.000	0.000	0.000	0.000	0.000	0.000
152	A	190	ARG	1	0.760	0.839	58.508	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	191	ALA	0	-0.058	-0.017	62.494	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	192	LYS	1	0.874	0.943	62.935	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	193	GLY	0	-0.016	-0.005	62.352	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ILE	0	-0.057	-0.015	57.201	0.001	0.001	0.000	0.000	0.000	0.000
157	A	195	ALA	0	0.009	0.001	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	196	PRO	0	-0.017	-0.006	55.706	0.001	0.001	0.000	0.000	0.000	0.000
159	A	197	VAL	0	0.005	0.014	50.786	0.002	0.002	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.045	-0.030	48.410	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	VAL	0	0.021	-0.021	45.767	0.002	0.002	0.000	0.000	0.000	0.000
162	A	200	GLY	0	0.030	0.031	44.331	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	201	GLY	0	-0.011	-0.004	45.019	0.002	0.002	0.000	0.000	0.000	0.000
164	A	202	ASN	0	-0.033	-0.016	45.098	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	203	ASP	-1	-0.757	-0.870	40.585	0.107	0.107	0.000	0.000	0.000	0.000
166	A	204	TRP	0	0.056	0.012	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	205	THR	0	-0.023	-0.021	40.143	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	206	GLY	0	0.023	0.014	42.057	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	207	GLN	0	0.030	0.013	40.610	0.001	0.001	0.000	0.000	0.000	0.000
170	A	208	LYS	1	0.758	0.863	37.335	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	209	LEU	0	0.009	0.012	42.555	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.004	-0.006	45.935	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	211	ALA	0	0.033	0.017	43.514	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	212	GLN	0	0.008	0.019	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	213	ILE	0	-0.025	-0.002	46.396	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	214	ILE	0	-0.037	-0.004	48.295	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	215	GLN	0	0.017	-0.018	43.129	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	216	THR	0	-0.026	-0.010	48.558	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	217	PHE	0	-0.029	-0.018	51.709	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	218	LEU	0	-0.043	-0.010	47.753	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	SER	0	0.037	-0.009	47.618	0.003	0.003	0.000	0.000	0.000	0.000
182	A	220	GLN	0	0.007	-0.025	41.193	0.003	0.003	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.826	-0.898	42.444	0.075	0.075	0.000	0.000	0.000	0.000
184	A	222	GLU	-1	-0.831	-0.877	44.290	0.055	0.055	0.000	0.000	0.000	0.000
185	A	223	ALA	0	-0.018	-0.006	43.887	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	ARG	1	0.874	0.916	38.176	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	225	HIS	0	-0.013	0.002	41.792	0.003	0.003	0.000	0.000	0.000	0.000
188	A	226	VAL	0	-0.020	0.002	44.271	0.001	0.001	0.000	0.000	0.000	0.000
189	A	227	TYR	0	-0.007	-0.014	40.950	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	SER	0	0.026	0.012	39.798	0.005	0.005	0.000	0.000	0.000	0.000
191	A	229	THR	0	-0.076	-0.052	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	230	GLY	0	0.003	-0.005	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	ASP	-1	-0.845	-0.905	45.763	0.050	0.050	0.000	0.000	0.000	0.000
194	A	232	PHE	0	0.019	-0.011	45.501	0.001	0.001	0.000	0.000	0.000	0.000
195	A	233	GLY	0	-0.034	-0.035	50.808	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	234	VAL	0	-0.006	0.001	50.440	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	235	ARG	1	0.973	0.975	53.720	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.092	0.045	52.878	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	0.056	0.032	50.372	0.001	0.001	0.000	0.000	0.000	0.000
200	A	238	ARG	1	0.903	0.957	51.993	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	239	LEU	0	0.025	0.013	55.493	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	GLY	0	0.044	0.033	52.695	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	ILE	0	-0.041	-0.030	51.480	0.001	0.001	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-1.016	-1.010	54.319	0.043	0.043	0.000	0.000	0.000	0.000
205	A	243	TYR	0	-0.009	-0.026	54.314	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	244	PHE	0	0.011	-0.006	51.850	0.000	0.000	0.000	0.000	0.000	0.000
207	A	245	ALA	0	-0.002	-0.004	54.885	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	HIS	0	0.002	0.012	57.790	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	247	LEU	0	0.016	0.007	54.677	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	ARG	1	0.807	0.905	54.919	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.821	-0.909	57.387	0.048	0.048	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.025	0.029	60.965	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	251	GLY	0	-0.052	-0.017	59.625	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	252	VAL	0	0.032	0.011	54.990	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	PHE	0	0.041	0.019	50.931	0.002	0.002	0.000	0.000	0.000	0.000
216	A	254	ALA	0	0.033	0.022	53.281	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	255	ASP	-1	-0.807	-0.886	55.272	0.051	0.051	0.000	0.000	0.000	0.000
218	A	256	LYS	1	0.921	0.949	54.464	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	257	ALA	0	0.077	0.042	51.476	0.002	0.002	0.000	0.000	0.000	0.000
220	A	258	GLN	0	0.013	0.009	50.024	0.004	0.004	0.000	0.000	0.000	0.000
221	A	259	GLY	0	-0.009	0.007	49.156	0.001	0.001	0.000	0.000	0.000	0.000
222	A	260	LEU	0	-0.037	0.009	48.023	0.002	0.002	0.000	0.000	0.000	0.000
223	A	261	THR	0	0.010	-0.009	42.388	0.002	0.002	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.010	-0.023	39.515	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	ASP	-1	-0.836	-0.900	39.709	0.114	0.114	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.042	-0.012	42.359	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	265	MET	0	-0.044	0.009	42.174	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	266	THR	0	-0.023	-0.027	40.918	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	267	THR	0	-0.037	-0.026	44.317	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	268	GLN	0	0.000	-0.007	46.306	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	269	PHE	0	-0.025	-0.007	47.093	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	270	ASN	0	0.012	-0.011	43.377	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	271	THR	0	-0.062	-0.060	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.785	-0.861	50.745	0.062	0.062	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.833	-0.881	52.086	0.065	0.065	0.000	0.000	0.000	0.000
236	A	274	ALA	0	-0.050	-0.033	51.354	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	ALA	0	0.015	0.007	52.512	0.002	0.002	0.000	0.000	0.000	0.000
238	A	276	VAL	0	-0.018	-0.004	50.914	0.001	0.001	0.000	0.000	0.000	0.000
239	A	277	GLN	0	0.064	0.026	44.404	0.003	0.003	0.000	0.000	0.000	0.000
240	A	278	SER	0	-0.048	-0.028	45.076	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	ALA	0	0.026	0.007	41.104	0.002	0.002	0.000	0.000	0.000	0.000
242	A	280	MET	0	0.043	0.024	33.349	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	SER	0	0.055	-0.002	35.639	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	SER	0	-0.021	-0.018	33.875	0.002	0.002	0.000	0.000	0.000	0.000
245	A	283	ALA	0	-0.024	-0.005	35.539	0.004	0.004	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.055	0.023	38.634	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	285	ALA	0	-0.051	-0.025	36.863	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	286	LYS	1	0.853	0.924	33.828	-0.148	-0.148	0.000	0.000	0.000	0.000
249	A	287	VAL	0	0.000	0.022	39.995	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	288	PRO	0	0.012	0.007	43.790	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	GLU	-1	-0.811	-0.890	45.291	0.080	0.080	0.000	0.000	0.000	0.000
252	A	290	LYS	1	0.837	0.898	46.715	-0.071	-0.071	0.000	0.000	0.000	0.000
253	A	291	VAL	0	-0.042	-0.019	48.041	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	292	ALA	0	0.013	0.010	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	293	GLY	0	-0.008	-0.001	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	294	HIS	1	0.744	0.879	50.506	-0.068	-0.068	0.000	0.000	0.000	0.000
257	A	295	THR	0	-0.030	-0.030	48.264	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	296	GLU	-1	-0.846	-0.902	49.428	0.062	0.062	0.000	0.000	0.000	0.000
259	A	297	VAL	0	-0.050	-0.043	45.128	0.001	0.001	0.000	0.000	0.000	0.000
260	A	298	GLY	0	0.061	0.030	48.135	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	299	GLY	0	0.071	0.026	47.453	0.004	0.004	0.000	0.000	0.000	0.000
262	A	300	TRP	0	-0.016	-0.024	49.015	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	PRO	0	-0.041	-0.015	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	302	LEU	0	0.038	0.058	52.126	0.001	0.001	0.000	0.000	0.000	0.000
265	A	303	ALA	0	-0.007	-0.009	55.374	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	304	ASP	-1	-0.880	-0.949	57.927	0.043	0.043	0.000	0.000	0.000	0.000
267	A	305	GLY	0	-0.026	-0.022	59.335	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	ALA	0	-0.042	-0.017	54.089	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	ALA	0	-0.071	-0.030	51.367	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	308	HIS	0	-0.054	-0.036	47.081	0.003	0.003	0.000	0.000	0.000	0.000
271	A	309	ASP	-1	-0.848	-0.906	50.587	0.056	0.056	0.000	0.000	0.000	0.000
272	A	310	GLY	0	0.014	0.005	51.829	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	311	PRO	0	-0.051	-0.028	51.307	0.002	0.002	0.000	0.000	0.000	0.000
274	A	312	THR	0	0.021	0.015	47.216	0.001	0.001	0.000	0.000	0.000	0.000
275	A	313	VAL	0	-0.002	0.005	43.426	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	ILE	0	0.008	0.030	39.140	0.001	0.001	0.000	0.000	0.000	0.000
277	A	315	ARG	1	0.888	0.933	37.303	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.000	0.011	34.172	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	317	TYR	0	0.027	-0.004	31.379	0.004	0.004	0.000	0.000	0.000	0.000
280	A	318	THR	0	0.055	0.049	29.170	0.010	0.010	0.000	0.000	0.000	0.000
281	A	319	LEU	0	-0.015	-0.007	28.411	0.010	0.010	0.000	0.000	0.000	0.000
282	A	320	ILE	0	-0.009	-0.009	22.201	0.001	0.001	0.000	0.000	0.000	0.000
283	A	321	GLY	0	0.050	0.033	22.864	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	322	PHE	0	-0.022	-0.032	17.265	0.031	0.031	0.000	0.000	0.000	0.000
285	A	323	TRP	0	0.017	-0.004	17.691	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	324	ILE	0	0.016	0.005	13.423	0.077	0.077	0.000	0.000	0.000	0.000
287	A	325	SER	0	0.032	0.010	10.821	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	326	PRO	0	0.036	-0.009	12.684	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	327	ASN	0	-0.069	-0.040	7.323	-0.243	-0.243	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.047	0.018	8.302	0.017	0.017	0.000	0.000	0.000	0.000
291	A	329	VAL	0	-0.019	0.001	10.182	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	330	ARG	1	0.856	0.919	7.762	0.346	0.346	0.000	0.000	0.000	0.000
293	A	331	LYS	1	0.790	0.890	3.362	-4.259	-3.992	0.018	-0.064	-0.221	0.000
294	A	332	ILE	0	0.078	0.053	8.763	0.114	0.114	0.000	0.000	0.000	0.000
295	A	333	GLU	-1	-0.811	-0.912	10.666	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	334	GLN	0	-0.100	-0.059	6.997	0.483	0.483	0.000	0.000	0.000	0.000
297	A	335	VAL	0	-0.037	-0.021	10.404	0.086	0.086	0.000	0.000	0.000	0.000
298	A	336	GLU	-1	-0.832	-0.889	12.630	0.116	0.116	0.000	0.000	0.000	0.000
299	A	337	LYS	1	0.863	0.929	14.165	-0.175	-0.175	0.000	0.000	0.000	0.000
300	A	338	PHE	0	0.012	-0.005	13.517	0.003	0.003	0.000	0.000	0.000	0.000
301	A	339	LEU	0	0.010	0.006	15.539	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	340	ARG	1	0.811	0.877	17.982	-0.168	-0.168	0.000	0.000	0.000	0.000
303	A	341	PHE	0	-0.041	-0.006	18.734	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	342	MET	0	0.011	0.016	18.364	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	343	TYR	0	0.036	-0.006	21.399	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	344	ARG	1	0.747	0.839	23.277	-0.209	-0.209	0.000	0.000	0.000	0.000
307	A	345	PRO	0	0.016	-0.011	25.770	0.008	0.008	0.000	0.000	0.000	0.000
308	A	346	ASP	-1	-0.760	-0.851	26.934	0.181	0.181	0.000	0.000	0.000	0.000
309	A	347	VAL	0	-0.004	0.005	22.898	0.001	0.001	0.000	0.000	0.000	0.000
310	A	348	VAL	0	-0.001	-0.001	26.293	0.005	0.005	0.000	0.000	0.000	0.000
311	A	349	ALA	0	0.031	0.010	28.103	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	350	ARG	1	0.874	0.953	25.680	-0.200	-0.200	0.000	0.000	0.000	0.000
313	A	351	PHE	0	0.029	0.009	22.883	0.000	0.000	0.000	0.000	0.000	0.000
314	A	352	VAL	0	-0.028	0.003	29.035	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	353	THR	0	-0.022	-0.020	32.627	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	354	GLU	-1	-0.924	-0.964	28.496	0.186	0.186	0.000	0.000	0.000	0.000
317	A	355	SER	0	-0.071	-0.049	29.705	0.011	0.011	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.008	0.036	31.717	0.002	0.002	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.804	0.894	29.007	-0.184	-0.184	0.000	0.000	0.000	0.000
320	A	358	ASP	-1	-0.700	-0.813	32.162	0.128	0.128	0.000	0.000	0.000	0.000
321	A	359	MET	0	-0.019	-0.004	28.266	0.017	0.017	0.000	0.000	0.000	0.000
322	A	360	ALA	0	-0.002	0.004	28.446	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	361	LEU	0	-0.040	-0.017	25.745	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	362	ARG	1	0.909	0.937	30.423	-0.099	-0.099	0.000	0.000	0.000	0.000
325	A	363	THR	0	-0.001	-0.009	32.054	0.007	0.007	0.000	0.000	0.000	0.000
326	A	364	ASP	-1	-0.872	-0.923	34.038	0.092	0.092	0.000	0.000	0.000	0.000
327	A	365	ALA	0	-0.063	-0.012	34.365	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	366	VAL	0	0.028	0.006	36.468	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	SER	0	-0.010	-0.016	35.365	0.001	0.001	0.000	0.000	0.000	0.000
330	A	368	THR	0	-0.047	-0.045	37.723	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	369	GLY	0	0.006	0.014	38.786	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	370	PHE	0	-0.015	-0.005	34.562	0.001	0.001	0.000	0.000	0.000	0.000
333	A	371	PRO	0	0.034	0.014	39.919	0.000	0.000	0.000	0.000	0.000	0.000
334	A	372	LEU	0	0.035	0.014	43.098	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	VAL	0	-0.025	-0.003	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	374	GLY	0	0.004	0.001	40.173	0.000	0.000	0.000	0.000	0.000	0.000
337	A	375	ALA	0	-0.043	-0.027	41.157	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	376	ALA	0	0.033	0.011	40.917	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	377	GLN	0	-0.043	-0.037	35.901	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.885	0.946	40.548	-0.084	-0.084	0.000	0.000	0.000	0.000
341	A	379	LEU	0	-0.027	0.017	43.972	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	380	GLY	0	-0.026	-0.023	44.322	0.003	0.003	0.000	0.000	0.000	0.000
343	A	381	SER	0	-0.024	-0.020	46.676	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	GLU	-1	-0.866	-0.919	48.729	0.066	0.066	0.000	0.000	0.000	0.000
345	A	383	VAL	0	-0.055	-0.027	46.160	0.000	0.000	0.000	0.000	0.000	0.000
346	A	384	SER	0	0.025	0.016	47.241	0.001	0.001	0.000	0.000	0.000	0.000
347	A	385	GLN	0	-0.015	-0.003	38.331	0.000	0.000	0.000	0.000	0.000	0.000
348	A	386	VAL	0	-0.004	0.000	43.658	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	LEU	0	-0.025	-0.015	38.845	0.005	0.005	0.000	0.000	0.000	0.000
350	A	388	LEU	0	0.013	0.011	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	389	PRO	0	0.009	-0.011	37.423	0.003	0.003	0.000	0.000	0.000	0.000
352	A	390	ASP	-1	-0.810	-0.898	33.882	0.126	0.126	0.000	0.000	0.000	0.000
353	A	391	VAL	0	-0.018	-0.005	31.122	0.004	0.004	0.000	0.000	0.000	0.000
354	A	392	TYR	0	0.028	0.017	33.473	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	393	VAL	0	-0.030	-0.008	36.612	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	394	PRO	0	0.042	0.032	36.083	0.007	0.007	0.000	0.000	0.000	0.000
357	A	395	PRO	0	0.033	0.012	32.729	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	396	ALA	0	-0.022	-0.013	35.296	0.000	0.000	0.000	0.000	0.000	0.000
359	A	397	ALA	0	0.041	0.036	37.887	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	398	ALA	0	0.012	0.010	36.816	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	399	GLN	0	0.022	0.000	35.398	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	400	PRO	0	-0.003	0.003	39.895	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	401	LEU	0	0.051	0.026	41.661	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	402	ILE	0	-0.001	0.023	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	403	THR	0	0.011	0.010	43.529	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	404	ALA	0	-0.005	0.005	46.261	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	405	THR	0	-0.013	-0.007	45.429	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	406	SER	0	0.027	0.015	47.498	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	407	THR	0	-0.070	-0.061	49.249	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	408	SER	0	-0.025	-0.028	50.719	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	409	PHE	0	0.006	-0.004	48.113	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	410	THR	0	-0.082	-0.018	52.713	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	411	ARG	1	0.859	0.918	55.572	-0.050	-0.050	0.000	0.000	0.000	0.000
374	A	412	GLY	0	0.003	0.010	58.774	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	413	THR	0	-0.107	-0.056	55.612	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	414	SER	0	0.043	0.019	58.429	0.001	0.001	0.000	0.000	0.000	0.000
377	A	415	PRO	0	0.123	0.043	57.425	0.001	0.001	0.000	0.000	0.000	0.000
378	A	416	ALA	0	-0.026	-0.006	56.875	0.001	0.001	0.000	0.000	0.000	0.000
379	A	417	ARG	1	0.954	0.981	56.981	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	418	VAL	0	0.018	0.018	52.346	0.001	0.001	0.000	0.000	0.000	0.000
381	A	419	ARG	1	0.847	0.924	52.400	-0.047	-0.047	0.000	0.000	0.000	0.000
382	A	420	ALA	0	0.021	0.007	52.247	0.001	0.001	0.000	0.000	0.000	0.000
383	A	421	ALA	0	-0.024	-0.003	51.146	0.001	0.001	0.000	0.000	0.000	0.000
384	A	422	LEU	0	-0.002	0.002	47.593	0.002	0.002	0.000	0.000	0.000	0.000
385	A	423	GLU	-1	-0.759	-0.863	47.422	0.055	0.055	0.000	0.000	0.000	0.000
386	A	424	SER	0	-0.118	-0.064	48.199	0.001	0.001	0.000	0.000	0.000	0.000
387	A	425	ALA	0	-0.020	-0.012	44.151	0.001	0.001	0.000	0.000	0.000	0.000
388	A	426	TYR	0	0.037	-0.009	41.806	0.003	0.003	0.000	0.000	0.000	0.000
389	A	427	ARG	1	0.859	0.934	44.242	-0.061	-0.061	0.000	0.000	0.000	0.000
390	A	428	SER	0	-0.046	-0.023	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	429	VAL	0	-0.021	0.002	39.442	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:PRO)