FMO DATABASE

FMODB ID: 2436R

Calculation Name: 1SR4-B-Xray547

Preferred Name:

Target Type:

Ligand Name: bromide ion

Ligand 3-letter code: BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SR4

Chain ID: B

ChEMBL ID:

UniProt ID: O06522

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3571993.133273
FMO2-HF: Nuclear repulsion	3471353.734017
FMO2-HF: Total energy	-100639.399257
FMO2-MP2: Total energy	-100937.313306

3D Structure Molmil

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:23:ASN)

Summations of interaction energy for fragment #1(A:23:ASN)

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.
-165.998	-162.33	42.229	-24.569	-21.326	-0.276

Interaction energy analysis for fragmet #1(A:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.644 / q_NPA : 0.788

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	25	SER	0	0.026	0.019	2.609	-1.678	0.968	0.849	-1.291	-2.204	-0.007
4	A	26	ASP	-1	-0.829	-0.897	1.728	-142.735	-147.003	28.361	-13.774	-10.319	-0.163
5	A	27	PHE	0	-0.062	-0.024	3.484	12.592	13.146	0.006	-0.152	-0.407	-0.001
131	A	153	THR	0	-0.029	-0.016	4.887	1.806	1.910	-0.001	-0.006	-0.096	0.000
132	A	154	ASP	-1	-0.775	-0.876	1.809	-129.214	-126.354	11.249	-8.114	-5.995	-0.115
133	A	155	VAL	0	-0.023	-0.025	5.147	5.517	5.563	-0.001	-0.003	-0.042	0.000
171	A	193	SER	0	-0.008	0.020	4.129	2.266	2.390	-0.001	-0.014	-0.109	0.000
222	A	244	ASP	-1	-0.759	-0.860	4.618	-43.547	-43.376	-0.001	-0.010	-0.160	0.000
224	A	246	HIS	1	0.814	0.889	2.710	41.969	43.400	1.768	-1.205	-1.994	0.010
6	A	28	LYS	1	0.875	0.953	7.048	27.453	27.453	0.000	0.000	0.000	0.000
7	A	29	VAL	0	0.036	0.013	8.840	1.130	1.130	0.000	0.000	0.000	0.000
8	A	30	ALA	0	0.007	-0.002	11.532	1.468	1.468	0.000	0.000	0.000	0.000
9	A	31	THR	0	0.012	0.004	15.284	-0.373	-0.373	0.000	0.000	0.000	0.000
10	A	32	TRP	0	-0.059	-0.036	18.337	0.411	0.411	0.000	0.000	0.000	0.000
11	A	33	ASN	0	-0.006	-0.007	22.145	0.180	0.180	0.000	0.000	0.000	0.000
12	A	34	LEU	0	0.000	0.018	25.143	0.383	0.383	0.000	0.000	0.000	0.000
13	A	35	GLN	0	0.033	0.010	27.385	0.400	0.400	0.000	0.000	0.000	0.000
14	A	36	GLY	0	-0.005	0.011	30.101	0.335	0.335	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.031	-0.038	31.699	0.320	0.320	0.000	0.000	0.000	0.000
16	A	38	SER	0	0.021	-0.003	35.328	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	39	ALA	0	0.022	0.029	37.841	0.087	0.087	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.009	-0.005	34.401	0.001	0.001	0.000	0.000	0.000	0.000
19	A	41	ASN	0	0.035	0.015	29.889	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.719	-0.831	31.100	-10.833	-10.833	0.000	0.000	0.000	0.000
21	A	43	SER	0	0.007	-0.003	31.425	-0.339	-0.339	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.843	0.929	29.462	10.226	10.226	0.000	0.000	0.000	0.000
23	A	45	TRP	0	0.031	0.001	22.830	-0.734	-0.734	0.000	0.000	0.000	0.000
24	A	46	ASN	0	-0.036	-0.045	26.920	-0.598	-0.598	0.000	0.000	0.000	0.000
25	A	47	ILE	0	-0.007	0.010	29.184	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	48	ASN	0	0.007	0.004	25.918	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	49	VAL	0	0.017	0.016	21.884	-0.543	-0.543	0.000	0.000	0.000	0.000
28	A	50	ARG	1	0.867	0.931	22.307	11.234	11.234	0.000	0.000	0.000	0.000
29	A	51	GLN	0	-0.003	0.007	22.982	-0.602	-0.602	0.000	0.000	0.000	0.000
30	A	52	LEU	0	0.046	0.024	19.687	-0.508	-0.508	0.000	0.000	0.000	0.000
31	A	53	LEU	0	0.014	0.025	17.262	-1.168	-1.168	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.091	-0.041	18.967	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	55	GLY	0	0.041	0.013	20.146	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.915	-0.961	16.989	-17.531	-17.531	0.000	0.000	0.000	0.000
35	A	57	GLN	0	-0.039	-0.028	15.279	-1.793	-1.793	0.000	0.000	0.000	0.000
36	A	58	GLY	0	0.013	0.031	16.197	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	59	ALA	0	-0.042	-0.032	13.863	-1.386	-1.386	0.000	0.000	0.000	0.000
38	A	60	ASP	-1	-0.868	-0.929	10.057	-30.516	-30.516	0.000	0.000	0.000	0.000
39	A	61	ILE	0	-0.036	-0.029	8.942	0.877	0.877	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.000	0.006	12.858	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	63	MET	0	-0.019	-0.006	13.086	0.413	0.413	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.032	-0.011	17.714	0.584	0.584	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.007	-0.014	19.712	0.439	0.439	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.808	-0.902	24.145	-10.585	-10.585	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.027	0.009	24.580	0.284	0.284	0.000	0.000	0.000	0.000
46	A	68	GLY	0	-0.003	0.011	26.608	0.142	0.142	0.000	0.000	0.000	0.000
47	A	69	SER	0	0.023	0.020	29.234	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.002	0.004	24.416	-0.336	-0.336	0.000	0.000	0.000	0.000
49	A	71	PRO	0	-0.007	-0.002	26.008	0.422	0.422	0.000	0.000	0.000	0.000
50	A	72	SER	0	-0.017	-0.033	29.072	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	73	SER	0	-0.035	-0.017	29.969	0.063	0.063	0.000	0.000	0.000	0.000
52	A	74	ALA	0	-0.037	-0.018	26.096	-0.279	-0.279	0.000	0.000	0.000	0.000
53	A	75	VAL	0	-0.008	-0.002	26.867	0.414	0.414	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.808	0.905	25.345	11.525	11.525	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.029	-0.049	22.607	0.414	0.414	0.000	0.000	0.000	0.000
56	A	78	SER	0	0.011	-0.010	25.838	0.149	0.149	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.788	0.904	16.607	17.701	17.701	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.026	0.008	24.507	0.027	0.027	0.000	0.000	0.000	0.000
59	A	81	ILE	0	0.005	-0.009	19.155	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	82	GLN	0	0.013	0.013	22.883	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	83	HIS	0	0.007	0.011	21.989	0.702	0.702	0.000	0.000	0.000	0.000
62	A	84	GLY	0	0.037	0.009	25.269	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	85	GLY	0	-0.007	-0.002	27.073	0.070	0.070	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.025	-0.004	24.968	0.188	0.188	0.000	0.000	0.000	0.000
65	A	87	PRO	0	-0.018	0.010	26.261	-0.254	-0.254	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.006	-0.005	19.551	-0.501	-0.501	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.810	-0.870	23.558	-11.265	-11.265	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.737	-0.816	19.193	-16.881	-16.881	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.028	-0.029	22.122	0.826	0.826	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.024	-0.002	21.376	-0.777	-0.777	0.000	0.000	0.000	0.000
71	A	93	TRP	0	0.009	-0.006	22.700	0.426	0.426	0.000	0.000	0.000	0.000
72	A	94	ASN	0	0.041	0.004	23.226	-0.978	-0.978	0.000	0.000	0.000	0.000
73	A	95	LEU	0	0.025	0.020	20.631	0.523	0.523	0.000	0.000	0.000	0.000
74	A	96	GLY	0	-0.022	0.002	24.932	0.235	0.235	0.000	0.000	0.000	0.000
75	A	97	THR	0	0.012	0.003	27.182	0.251	0.251	0.000	0.000	0.000	0.000
76	A	98	ARG	1	1.002	0.987	29.369	9.400	9.400	0.000	0.000	0.000	0.000
77	A	99	SER	0	0.018	0.015	31.271	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.946	0.966	25.119	12.164	12.164	0.000	0.000	0.000	0.000
79	A	101	PRO	0	0.025	0.030	25.376	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	102	ASN	0	-0.009	-0.004	21.005	-1.037	-1.037	0.000	0.000	0.000	0.000
81	A	103	MET	0	0.000	0.013	20.939	0.261	0.261	0.000	0.000	0.000	0.000
82	A	104	VAL	0	0.007	0.016	17.935	-1.038	-1.038	0.000	0.000	0.000	0.000
83	A	105	TYR	0	0.050	0.019	16.927	0.961	0.961	0.000	0.000	0.000	0.000
84	A	106	ILE	0	-0.037	-0.032	18.398	-0.602	-0.602	0.000	0.000	0.000	0.000
85	A	107	TYR	0	-0.011	-0.018	15.856	0.209	0.209	0.000	0.000	0.000	0.000
86	A	108	TYR	0	-0.034	-0.043	19.801	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	109	SER	0	0.017	-0.008	22.918	0.288	0.288	0.000	0.000	0.000	0.000
88	A	110	ARG	1	0.886	0.944	24.637	9.891	9.891	0.000	0.000	0.000	0.000
89	A	111	LEU	0	0.036	0.004	25.315	0.402	0.402	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.776	-0.852	29.158	-9.201	-9.201	0.000	0.000	0.000	0.000
91	A	113	VAL	0	0.000	-0.025	32.143	0.128	0.128	0.000	0.000	0.000	0.000
92	A	114	GLY	0	-0.016	0.007	34.529	0.227	0.227	0.000	0.000	0.000	0.000
93	A	115	ALA	0	-0.019	-0.025	36.012	0.230	0.230	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.041	0.001	32.715	-0.168	-0.168	0.000	0.000	0.000	0.000
95	A	117	ARG	1	0.960	0.969	31.745	9.272	9.272	0.000	0.000	0.000	0.000
96	A	118	VAL	0	-0.036	-0.023	29.008	-0.429	-0.429	0.000	0.000	0.000	0.000
97	A	119	ASN	0	-0.032	-0.022	27.172	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	120	LEU	0	0.003	0.002	21.996	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.012	-0.014	21.222	0.280	0.280	0.000	0.000	0.000	0.000
100	A	122	ILE	0	-0.010	0.004	14.300	-0.409	-0.409	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.019	0.001	17.662	0.458	0.458	0.000	0.000	0.000	0.000
102	A	124	SER	0	0.017	-0.011	12.934	-2.038	-2.038	0.000	0.000	0.000	0.000
103	A	125	ARG	1	0.866	0.926	12.959	20.638	20.638	0.000	0.000	0.000	0.000
104	A	126	ARG	1	0.930	0.977	6.689	38.822	38.822	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.001	0.005	13.263	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	128	ALA	0	0.009	0.010	12.612	-1.743	-1.743	0.000	0.000	0.000	0.000
107	A	129	ASP	-1	-0.828	-0.905	10.487	-25.837	-25.837	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.853	-0.928	13.281	-18.648	-18.648	0.000	0.000	0.000	0.000
109	A	131	ALA	0	-0.003	-0.010	14.090	-1.299	-1.299	0.000	0.000	0.000	0.000
110	A	132	PHE	0	-0.025	-0.011	12.515	0.594	0.594	0.000	0.000	0.000	0.000
111	A	133	ILE	0	0.001	-0.006	17.591	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	134	VAL	0	0.000	0.003	17.947	0.189	0.189	0.000	0.000	0.000	0.000
113	A	135	HIS	0	0.042	0.020	21.037	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	136	SER	0	0.030	0.025	23.660	-0.203	-0.203	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.773	-0.882	25.416	-11.189	-11.189	0.000	0.000	0.000	0.000
116	A	138	SER	0	-0.036	-0.021	28.357	0.013	0.013	0.000	0.000	0.000	0.000
117	A	139	SER	0	0.003	0.006	31.688	0.248	0.248	0.000	0.000	0.000	0.000
118	A	140	VAL	0	0.021	0.004	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.021	-0.001	32.954	0.156	0.156	0.000	0.000	0.000	0.000
120	A	142	GLN	0	0.014	0.009	32.812	-0.238	-0.238	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.059	-0.025	27.733	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	144	ARG	1	0.844	0.915	25.710	11.553	11.553	0.000	0.000	0.000	0.000
123	A	145	PRO	0	-0.010	0.005	22.978	-0.248	-0.248	0.000	0.000	0.000	0.000
124	A	146	ALA	0	0.009	0.019	18.006	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.003	-0.003	19.044	0.078	0.078	0.000	0.000	0.000	0.000
126	A	148	GLY	0	0.024	-0.003	15.038	-0.592	-0.592	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.046	-0.011	11.737	1.200	1.200	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.817	0.899	8.770	24.265	24.265	0.000	0.000	0.000	0.000
129	A	151	ILE	0	-0.017	-0.001	7.016	2.332	2.332	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.020	0.010	5.994	-7.300	-7.300	0.000	0.000	0.000	0.000
134	A	156	PHE	0	0.029	0.005	5.547	0.102	0.102	0.000	0.000	0.000	0.000
135	A	157	PHE	0	0.035	0.001	10.982	1.662	1.662	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.022	0.003	14.785	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	159	VAL	0	0.019	0.002	17.903	0.510	0.510	0.000	0.000	0.000	0.000
138	A	160	HIS	0	-0.028	-0.040	20.462	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.042	0.048	23.816	0.439	0.439	0.000	0.000	0.000	0.000
140	A	162	LEU	0	-0.026	-0.022	25.450	0.315	0.315	0.000	0.000	0.000	0.000
141	A	163	ALA	0	0.020	-0.001	29.260	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	164	THR	0	-0.021	-0.004	31.127	0.131	0.131	0.000	0.000	0.000	0.000
143	A	165	GLY	0	0.037	0.013	30.205	0.031	0.031	0.000	0.000	0.000	0.000
144	A	166	GLY	0	0.035	0.026	26.496	-0.208	-0.208	0.000	0.000	0.000	0.000
145	A	167	SER	0	-0.035	-0.018	26.474	-0.452	-0.452	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.767	-0.895	26.250	-11.960	-11.960	0.000	0.000	0.000	0.000
147	A	169	ALA	0	0.040	0.021	22.356	-0.318	-0.318	0.000	0.000	0.000	0.000
148	A	170	VAL	0	0.015	0.008	22.063	-0.595	-0.595	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.022	-0.001	22.645	-0.313	-0.313	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.006	-0.006	20.358	-0.309	-0.309	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.005	-0.008	16.795	-0.684	-0.684	0.000	0.000	0.000	0.000
152	A	174	ARG	1	0.801	0.877	18.176	11.315	11.315	0.000	0.000	0.000	0.000
153	A	175	ASN	0	-0.013	-0.012	19.884	-0.300	-0.300	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.030	-0.012	14.526	-0.257	-0.257	0.000	0.000	0.000	0.000
155	A	177	PHE	0	-0.021	-0.012	14.953	-1.062	-1.062	0.000	0.000	0.000	0.000
156	A	178	THR	0	0.003	-0.003	16.705	-0.169	-0.169	0.000	0.000	0.000	0.000
157	A	179	THR	0	-0.053	-0.029	16.849	0.429	0.429	0.000	0.000	0.000	0.000
158	A	180	PHE	0	-0.045	-0.042	12.310	-1.004	-1.004	0.000	0.000	0.000	0.000
159	A	181	ASN	0	0.028	0.019	12.866	2.105	2.105	0.000	0.000	0.000	0.000
160	A	182	SER	0	0.015	0.006	15.309	0.787	0.787	0.000	0.000	0.000	0.000
161	A	183	SER	0	-0.005	0.010	18.636	0.777	0.777	0.000	0.000	0.000	0.000
162	A	184	SER	0	-0.048	-0.037	18.799	0.424	0.424	0.000	0.000	0.000	0.000
163	A	185	SER	0	-0.008	0.020	19.858	0.004	0.004	0.000	0.000	0.000	0.000
164	A	186	PRO	0	-0.026	-0.018	16.080	0.131	0.131	0.000	0.000	0.000	0.000
165	A	187	PRO	0	0.006	0.007	16.986	-0.158	-0.158	0.000	0.000	0.000	0.000
166	A	188	GLU	-1	-0.826	-0.914	12.549	-19.634	-19.634	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.901	0.949	11.945	16.379	16.379	0.000	0.000	0.000	0.000
168	A	190	ARG	1	0.892	0.940	12.071	15.936	15.936	0.000	0.000	0.000	0.000
169	A	191	VAL	0	-0.014	-0.001	9.122	0.209	0.209	0.000	0.000	0.000	0.000
170	A	192	TYR	0	-0.026	-0.009	7.456	-4.128	-4.128	0.000	0.000	0.000	0.000
172	A	194	TRP	0	0.014	-0.002	6.168	-2.327	-2.327	0.000	0.000	0.000	0.000
173	A	195	MET	0	-0.013	-0.002	8.393	-0.686	-0.686	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.010	-0.003	10.233	0.572	0.572	0.000	0.000	0.000	0.000
175	A	197	VAL	0	0.016	-0.003	12.914	0.296	0.296	0.000	0.000	0.000	0.000
176	A	198	GLY	0	0.010	0.002	15.771	0.328	0.328	0.000	0.000	0.000	0.000
177	A	199	ASP	-1	-0.814	-0.900	19.481	-12.258	-12.258	0.000	0.000	0.000	0.000
178	A	200	PHE	0	0.032	-0.003	17.636	0.312	0.312	0.000	0.000	0.000	0.000
179	A	201	ASN	0	-0.075	-0.038	23.308	0.680	0.680	0.000	0.000	0.000	0.000
180	A	202	ARG	1	0.861	0.932	24.572	12.172	12.172	0.000	0.000	0.000	0.000
181	A	203	ALA	0	0.060	0.046	24.785	-0.503	-0.503	0.000	0.000	0.000	0.000
182	A	204	PRO	0	0.041	0.017	20.322	0.089	0.089	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.071	0.033	22.242	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	206	ASN	0	-0.018	-0.002	24.055	0.105	0.105	0.000	0.000	0.000	0.000
185	A	207	LEU	0	0.019	0.018	20.121	0.287	0.287	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.864	-0.922	20.224	-13.240	-13.240	0.000	0.000	0.000	0.000
187	A	209	VAL	0	-0.029	-0.029	22.182	0.128	0.128	0.000	0.000	0.000	0.000
188	A	210	ALA	0	-0.014	-0.005	25.715	0.250	0.250	0.000	0.000	0.000	0.000
189	A	211	LEU	0	0.041	0.006	19.189	0.136	0.136	0.000	0.000	0.000	0.000
190	A	212	ARG	1	0.850	0.928	23.197	11.904	11.904	0.000	0.000	0.000	0.000
191	A	213	GLN	0	-0.026	-0.006	24.802	0.245	0.245	0.000	0.000	0.000	0.000
192	A	214	GLU	-1	-0.839	-0.907	22.689	-11.725	-11.725	0.000	0.000	0.000	0.000
193	A	215	PRO	0	0.016	0.005	22.125	-0.722	-0.722	0.000	0.000	0.000	0.000
194	A	216	ALA	0	-0.026	-0.016	20.495	-0.501	-0.501	0.000	0.000	0.000	0.000
195	A	217	VAL	0	0.067	0.049	17.829	-0.821	-0.821	0.000	0.000	0.000	0.000
196	A	218	SER	0	-0.014	0.003	17.349	-0.752	-0.752	0.000	0.000	0.000	0.000
197	A	219	GLU	-1	-0.844	-0.900	18.292	-13.485	-13.485	0.000	0.000	0.000	0.000
198	A	220	ASN	0	-0.085	-0.058	14.134	-0.818	-0.818	0.000	0.000	0.000	0.000
199	A	221	THR	0	-0.046	-0.026	12.957	-1.322	-1.322	0.000	0.000	0.000	0.000
200	A	222	ILE	0	0.026	0.015	11.059	0.927	0.927	0.000	0.000	0.000	0.000
201	A	223	ILE	0	0.005	-0.003	13.460	-0.975	-0.975	0.000	0.000	0.000	0.000
202	A	224	ILE	0	-0.006	-0.001	10.842	0.183	0.183	0.000	0.000	0.000	0.000
203	A	225	ALA	0	0.038	-0.003	14.609	-0.180	-0.180	0.000	0.000	0.000	0.000
204	A	226	PRO	0	-0.002	0.005	17.847	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	227	THR	0	0.007	-0.003	20.083	0.210	0.210	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.919	-0.952	23.138	-12.137	-12.137	0.000	0.000	0.000	0.000
207	A	229	PRO	0	-0.022	-0.015	24.395	-0.360	-0.360	0.000	0.000	0.000	0.000
208	A	230	THR	0	0.016	-0.013	22.000	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	231	HIS	0	0.036	0.049	25.144	0.024	0.024	0.000	0.000	0.000	0.000
210	A	232	ARG	1	0.859	0.932	28.607	10.252	10.252	0.000	0.000	0.000	0.000
211	A	233	SER	0	-0.058	-0.037	31.671	0.252	0.252	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.020	0.010	31.196	0.234	0.234	0.000	0.000	0.000	0.000
213	A	235	ASN	0	-0.044	-0.028	28.785	-0.217	-0.217	0.000	0.000	0.000	0.000
214	A	236	ILE	0	0.000	0.007	22.779	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	237	LEU	0	-0.023	-0.019	24.556	0.072	0.072	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.830	-0.858	21.327	-13.606	-13.606	0.000	0.000	0.000	0.000
217	A	239	TYR	0	-0.045	-0.052	17.667	-0.309	-0.309	0.000	0.000	0.000	0.000
218	A	240	ALA	0	0.022	0.010	12.767	-0.187	-0.187	0.000	0.000	0.000	0.000
219	A	241	ILE	0	-0.012	0.006	14.022	0.880	0.880	0.000	0.000	0.000	0.000
220	A	242	LEU	0	-0.031	-0.014	7.674	-1.302	-1.302	0.000	0.000	0.000	0.000
221	A	243	HIS	0	0.029	0.014	9.686	1.706	1.706	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.025	0.018	6.234	3.110	3.110	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.035	-0.001	6.479	1.585	1.585	0.000	0.000	0.000	0.000
226	A	248	PRO	0	0.027	0.007	9.559	0.315	0.315	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.956	0.968	13.145	13.992	13.992	0.000	0.000	0.000	0.000
228	A	250	ARG	1	0.846	0.898	15.942	13.502	13.502	0.000	0.000	0.000	0.000
229	A	251	GLU	-1	-0.824	-0.881	13.414	-16.007	-16.007	0.000	0.000	0.000	0.000
230	A	252	GLN	0	-0.007	-0.004	10.042	-2.029	-2.029	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.019	0.004	11.023	-1.237	-1.237	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.811	0.895	10.779	17.671	17.671	0.000	0.000	0.000	0.000
233	A	255	GLU	0	-0.061	-0.058	5.349	-2.513	-2.513	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.841	0.915	7.319	23.808	23.808	0.000	0.000	0.000	0.000
235	A	257	ILE	0	-0.006	-0.009	5.233	-2.845	-2.845	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.073	0.063	9.286	1.697	1.697	0.000	0.000	0.000	0.000
237	A	259	ALA	0	-0.032	-0.026	12.876	-1.157	-1.157	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.014	0.002	15.252	1.194	1.194	0.000	0.000	0.000	0.000
239	A	261	LEU	0	0.042	0.035	18.129	-0.666	-0.666	0.000	0.000	0.000	0.000
240	A	262	MET	0	-0.039	-0.007	15.763	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	263	LEU	0	0.038	-0.009	19.972	0.331	0.331	0.000	0.000	0.000	0.000
242	A	264	ASN	0	0.023	0.014	17.559	0.744	0.744	0.000	0.000	0.000	0.000
243	A	265	GLN	0	-0.047	-0.033	19.212	0.111	0.111	0.000	0.000	0.000	0.000
244	A	266	LEU	0	-0.037	0.000	22.143	0.426	0.426	0.000	0.000	0.000	0.000
245	A	267	ARG	1	0.849	0.909	23.417	13.279	13.279	0.000	0.000	0.000	0.000
246	A	268	SER	0	-0.023	-0.011	28.875	0.419	0.419	0.000	0.000	0.000	0.000
247	A	269	GLN	0	0.058	0.041	29.842	-0.501	-0.501	0.000	0.000	0.000	0.000
248	A	270	ILE	0	0.033	0.039	26.767	-0.212	-0.212	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.044	-0.045	29.531	0.321	0.321	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.022	-0.020	27.958	0.189	0.189	0.000	0.000	0.000	0.000
251	A	273	ASP	-1	-0.821	-0.922	30.719	-9.647	-9.647	0.000	0.000	0.000	0.000
252	A	274	HIS	1	0.817	0.894	25.530	12.220	12.220	0.000	0.000	0.000	0.000
253	A	275	PHE	0	0.027	0.011	24.692	0.082	0.082	0.000	0.000	0.000	0.000
254	A	276	PRO	0	-0.031	-0.008	21.085	-0.331	-0.331	0.000	0.000	0.000	0.000
255	A	277	VAL	0	-0.008	0.001	17.333	0.173	0.173	0.000	0.000	0.000	0.000
256	A	278	SER	0	-0.032	-0.031	14.823	-0.769	-0.769	0.000	0.000	0.000	0.000
257	A	279	PHE	0	-0.003	-0.015	11.333	0.954	0.954	0.000	0.000	0.000	0.000
258	A	280	VAL	0	-0.003	-0.001	9.601	-2.485	-2.485	0.000	0.000	0.000	0.000
259	A	281	ARG	1	0.892	0.947	5.388	41.232	41.232	0.000	0.000	0.000	0.000
260	A	282	ASP	-1	-0.844	-0.907	8.457	-20.951	-20.951	0.000	0.000	0.000	0.000
261	A	283	ARG	0	0.006	0.009	10.625	-3.057	-3.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASN)